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Re: [abinit-forum] Generation of alchemical pseudoatoms with abinit

From: "Andrew M. Rappe" <rappe@sas.upenn.edu>
To: forum@abinit.org
Cc: "Andrew M. Rappe" <rappe@sas.upenn.edu>, Nick Ramer <Nicholas.Ramer@liu.edu>
Subject: Re: [abinit-forum] Generation of alchemical pseudoatoms with abinit
Date: Thu, 13 Feb 2003 11:52:41 -0500

Dear Oleksiy,

Nick Ramer and I have had success generating alchemical potentials
(what we call VCA (virtual crystal approximation) potentials). We
used the pseudopotential code which has now become OPIUM
(http://opium.sourceforge.net) rather than the abinit suite. The
central tenet of our approach is that you want a pseudopotential whose
atomic size and eigenvalues are weighted averages of the atoms in
question, not just averages of the component pseudopotentials.

Perhaps you would like to read papers 17, 19, and 21 at
http://lorax.chem.upenn.edu/Research/publications.html

Sincerely,
Andrew M. Rappe

On Thu, Feb 13, 2003 at 05:43:00PM +0100 or thereabouts,
Dubinin@kristall.uni-frankfurt.de wrote:
> Dear all,
>
> I have been trying to generate alchemical pseudoatoms with abinit v3.4.3
> I tried to reproduce the 1st example described on the page of "mixalch"
> variable. The structure is Ba(0.25)Sr(0.75)ZrO3,
> where BaSr is a pseudoatom with the mixing coeficients 0.25 for Ba and
> 0.75 for Sr (mixalch= 0.25 0.75). But the calculations failed because
> of the lack of convergence (even in the case of a huge cut-off energy 110
> Ha
> and quite dense k-point sampling 4x4x4 grid).
> Troullier-Martins pseudopotentials have been used for each atom.
>
> Moreover I tried to perform a calculation with mixalch= 1.0 0.0 that
> means a pure BaZrO3 structure. It seems that there is no difference in
> outputs despite of the difference in pseudopotentials
> BaSr(generated alchemical) and Ba(pure). For instance the calculated
> number of bands (nband) is the same for both structures.
>
> Has anyone performed alchemical calculation successfully ? May be somebody
> can give me a hint what is going wrong in my calculation ?
>
> The input with comments and output log file for mixalch 0.25 0.75 are
> attached.
>
> Many thanks in advance,
> Oleksiy.
>
>

> # Structure optimization of [Ba/Sr]ZrO3
>
> #Specific to ground state calculation-----DATASET 1--------
> kptopt 1 # Automatic generation of k points, taking
> # into account the symmetry
> tolvrs 1.0d-14 # SCF stopping criterion
> iscf 5 # Self-consistent calculation, using algorithm 5
>
> #######################################################################
> #Common input variables
>
> #Definition of the unit cell
>
> acell 3*4.197 angstrom # Experimental value for pure BaZrO3 structure
>
> spgroup 221 #Space group is Pm-3m.
>
>
> #Definition of the atoms
>
> natom 5 # There are 5 atoms in the unit cell
> natrd 3 # Three atoms to be read
> type 1 2 3 # Description of the atomic positions
> xred 0.5 0.0 0.0 # within the unit cell.
> 0.0 0.0 0.0 #
> 0.5 0.5 0.5 #
>
>
> #Definition of alchemical calculation
>
> algalch 1 # Alchemy algorithm(now only 1 available)
>
> npsp 4 # Number of psps to be read: O, Zr, Ba and Sr
>
> zatnum 8 40 56 38 # Atomic numbers of atoms. Atoms wich have to be
> mixed are
> # on the last two positions.
>
> ntype 3 #3 types of atoms: 1 Ba/Sr(alchemical) + 1
> Zr(pure) + 1 O(pure)
>
> ntypalch 1 # Number of alchemical atoms
>
> mixalch 0.25 0.75 # Mxing coeficients for Ba and Sr atoms
>
>
> #Definition of the planewave basis set
> ecut 80.0 # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the k-point grid
>
> ngkpt 4 4 4 # This is a 4x4x4 k-point grid
> nshiftk 1
> shiftk 0.0 0.0 0.0
>
>
> #Definition of the SCF procedure
> nstep 100
>
> #Model Dielectric macroscopic constant
> diemac 9.0
>
> #Definition of the structure optimization
>
> optcell 1 # Modification of the volume only. Because atoms are on the
> high
> ionmov 2 # symmetry positions.
> ecutsm 0.5 # Energy cut-off smearing
>
> #The number of a time steps
> ntime 30
>

> ABINIT
>
> Give name for formatted input file:
> BaSr_Alch.in
> Give name for formatted output file:
> BaSr_Alch.out
> Give root name for generic input files:
> BaSr_Alchi
> Give root name for generic output files:
> BaSr_Alcho
> Give root name for generic temporary files:
> BaSr_Alch
>
> Version 3.4.3 of ABINIT
> (sequential version, prepared for a P6/DOS/Windows computer)
>
> Copyright (C) 1998-2002 ABINIT group .
> ABINIT comes with ABSOLUTELY NO WARRANTY.
> It is free software, and you are welcome to redistribute it
> under certain conditions (GNU General Public License,
> see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
>
> ABINIT is a project of the Universite Catholique de Louvain,
> Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
> Please read ~ABINIT/Infos/acknowledgments.htm for suggested
> acknowledgments of the ABINIT effort.
> For more information, see http://www.abinit.org .
>
> Starting date : Tue 11 Feb 2003.
>
> - input file -> BaSr_Alch.in
> - output file -> BaSr_Alch.out
> - root for input files -> BaSr_Alchi
> - root for output files -> BaSr_Alcho
>
> instrng : 88 lines of input have been read
>
> iofn2 : Please give name of formatted atomic psp file
> iofn2 : for atom type 1 , psp file is TM_psps\8o_pspnc.psp
> read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
>
> iofn2 : Please give name of formatted atomic psp file
> iofn2 : for atom type 2 , psp file is TM_psps\40zr_pspnc.psp
> read the values zionpsp= 4.0 , pspcod= 1 , lmax= 2
>
> iofn2 : Please give name of formatted atomic psp file
> iofn2 : for atom type 3 , psp file is TM_psps\56ba_pspnc.psp
> read the values zionpsp= 8.0 , pspcod= 1 , lmax= 2
>
> iofn2 : Please give name of formatted atomic psp file
> iofn2 : for atom type 4 , psp file is TM_psps\38sr_pspnc.psp
> read the values zionpsp= 8.0 , pspcod= 1 , lmax= 2
>
> iofn2 : deduce mpsang = 3, n1xccc =2501.
>
> invars1m : enter jdtset= 0
> ingeo : takes atomic coordinates from input array xred
> 1 0 0
> 0 1 0
> 0 0 1
>
> 0.000000 0.000000 0.000000
>
> 0 1 0
> 0 0 1
> 1 0 0
>
> 0.000000 0.000000 0.000000
>
> -1 0 0
> 0 -1 0
> 0 0 1
>
> 0.000000 0.000000 0.000000
>
> -1 0 0
> 0 1 0
> 0 0 -1
>
> 0.000000 0.000000 0.000000
>
> 0 1 0
> 1 0 0
> 0 0 -1
>
> 0.000000 0.000000 0.000000
>
> symspgr : the symmetry operation no. 1 is the identity
> symaxes : the symmetry operation no. 2 is a 3-axis
> symaxes : the symmetry operation no. 3 is a 2-axis
> symaxes : the symmetry operation no. 4 is a 2-axis
> symaxes : the symmetry operation no. 5 is a tertiary 2-axis
> symaxes : the symmetry operation no. 6 is a 3-axis
> symaxes : the symmetry operation no. 7 is a 3-axis
> symaxes : the symmetry operation no. 8 is a 3-axis
> symaxes : the symmetry operation no. 9 is a 4-axis
> symaxes : the symmetry operation no. 10 is a 2-axis
> symaxes : the symmetry operation no. 11 is a tertiary 2-axis
> symaxes : the symmetry operation no. 12 is a 3-axis
> symaxes : the symmetry operation no. 13 is a 4-axis
> symaxes : the symmetry operation no. 14 is a 4-axis
> symaxes : the symmetry operation no. 15 is a 4-axis
> symaxes : the symmetry operation no. 16 is a 3-axis
> symaxes : the symmetry operation no. 17 is a 3-axis
> symaxes : the symmetry operation no. 18 is a 4-axis
> symaxes : the symmetry operation no. 19 is a tertiary 2-axis
> symaxes : the symmetry operation no. 20 is a 3-axis
> symaxes : the symmetry operation no. 21 is a tertiary 2-axis
> symaxes : the symmetry operation no. 22 is a 4-axis
> symaxes : the symmetry operation no. 23 is a tertiary 2-axis
> symaxes : the symmetry operation no. 24 is a tertiary 2-axis
> symspgr : the symmetry operation no. 25 is an inversion
> symspgr : the symmetry operation no. 26 is a -3 axis
> symplanes : the symmetry operation no. 27 is a mirror plane
> symplanes : the symmetry operation no. 28 is a mirror plane
> symplanes : the symmetry operation no. 29 is a mirror plane
> symspgr : the symmetry operation no. 30 is a -3 axis
> symspgr : the symmetry operation no. 31 is a -3 axis
> symspgr : the symmetry operation no. 32 is a -3 axis
> symspgr : the symmetry operation no. 33 is a -4 axis
> symplanes : the symmetry operation no. 34 is a mirror plane
> symplanes : the symmetry operation no. 35 is a mirror plane
> symspgr : the symmetry operation no. 36 is a -3 axis
> symspgr : the symmetry operation no. 37 is a -4 axis
> symspgr : the symmetry operation no. 38 is a -4 axis
> symspgr : the symmetry operation no. 39 is a -4 axis
> symspgr : the symmetry operation no. 40 is a -3 axis
> symspgr : the symmetry operation no. 41 is a -3 axis
> symspgr : the symmetry operation no. 42 is a -4 axis
> symplanes : the symmetry operation no. 43 is a mirror plane
> symspgr : the symmetry operation no. 44 is a -3 axis
> symplanes : the symmetry operation no. 45 is a mirror plane
> symspgr : the symmetry operation no. 46 is a -4 axis
> symplanes : the symmetry operation no. 47 is a mirror plane
> symplanes : the symmetry operation no. 48 is a mirror plane
> symspgr : spgroup= 221 Pm -3 m (=Oh^1)
> getkgrid : length of smallest supercell vector (bohr)= 3.172472E+01
> Simple Lattice Grid
> symkpt : found identity, with number 1
> invars1: mkmem undefined in the input file. Use default mkmem = nkpt
> invars1: With nkpt_me= 10 and mkmem = 10, ground state wf handled in
> core.
> invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
> invars1: With nkpt_me= 10 and mkqmem = 10, ground state wf handled in
> core.
> invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
> invars1: With nkpt_me= 10 and mk1mem = 10, ground state wf handled in
> core.
> abinit : after indefo
>
> Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
> invars2m : npspalch= 2
> invars2 : dtset%ziontypat= 6.000000000000000 4.000000000000000
>
> 0.0000000000000000E+000
> invars2 : zionpsp= 6.000000000000000 4.000000000000000
> 8.000000000000000 8.000000000000000
> invars2 : npspalch,ntypalch= 2 1
> invars2 : mixalch= 0.2500000000000000 0.7500000000000000
> invars2: take the default value of fband= 1.25000000E-01
> getkgrid : length of smallest supercell vector (bohr)= 3.172472E+01
> Simple Lattice Grid
> symkpt : found identity, with number 1
>
> inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3
> 1 1 7
> chkneu : initialized the occupation numbers for occopt= 1
> spin-unpolarized case :
> 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
> For input ecut= 8.000000E+01 best grid ngfft= 64 64 64
> max ecut= 8.033301E+01
> getng: value of mgfft= 64 and nfft= 262144
> getng: values of ngfft(4),ngfft(5),ngfft(6) 65 65 64
> getmpw: optimal value of mpw= 17080
>
> iofn2 : deduce lmnmax = 16, lnmax = 4,
> lmnmaxso= 16, lnmaxso= 4.
> memory : analysis of memory needs
> ================================================================================
> Values of the parameters that define the memory need of the present run
> intxc = 0 ionmov = 2 iscf = 5 ixc =
> 1
> lmnmax = 4 lnmax = 4 mband = 12 mffmem =
> 1
> mgfft = 64 mkmem = 10 mpssoang= 3 mpw =
> 17080
> mqgrid = 1201 natom = 5 nfft = 262144 nkpt =
> 10
> nloalg = 4 nspden = 1 nspinor = 1 nsppol =
> 1
> nsym = 48 n1xccc = 2501 ntype = 3 occopt =
> 1
> ================================================================================
> This job should need less than 97.233 Mbytes of
> memory.
> Rough estimation (10% accuracy) of disk space for files :
> WF disk file : 31.276 Mbytes ; DEN or POT disk file : 2.002
> Mbytes.
> ================================================================================
>
> Biggest array : cg(disk), with 31.2764 MBytes.
> memana : allocated an array of 31.276 Mbytes, for testing purposes.
> memana : allocated 97.233 Mbytes, for testing purposes.
> The job will continue.
> abinit : before outvars, ndtset_alloc= 1
> abinit : before outvars, ndtset_alloc= 1
> -outvars: echo values of preprocessed input variables --------
> acell 7.9311805841E+00 7.9311805841E+00 7.9311805841E+00 Bohr
> algalch 1
> amu 1.59994000E+01 9.12240000E+01 0.00000000E+00
> diemac 9.00000000E+00
> ecut 8.00000000E+01 Hartree
> ecutsm 5.00000000E-01 Hartree
> ionmov 2
> istwfk 2 0 3 0 0 7 0 0 0 9
> kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 2.50000000E-01 0.00000000E+00 0.00000000E+00
> 5.00000000E-01 0.00000000E+00 0.00000000E+00
> 2.50000000E-01 2.50000000E-01 0.00000000E+00
> 5.00000000E-01 2.50000000E-01 0.00000000E+00
> 5.00000000E-01 5.00000000E-01 0.00000000E+00
> 2.50000000E-01 2.50000000E-01 2.50000000E-01
> 5.00000000E-01 2.50000000E-01 2.50000000E-01
> 5.00000000E-01 5.00000000E-01 2.50000000E-01
> 5.00000000E-01 5.00000000E-01 5.00000000E-01
> kptrlen 3.17247223E+01
> kptopt 1
> kptrlatt 4 0 0 0 4 0 0 0 4
> mixalch 2.50000000E-01 7.50000000E-01
> mkmem 10
> natom 5
> nband 12
> ngfft 64 64 64
> nkpt 10
> npsp 4
> nstep 100
> nsym 48
> ntime 30
> ntypalch 1
> ntype 3
> occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
> optcell 1
> symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
> -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
> 0 1 0 1 0 0 0 0 -1 0 0 1 1 0 0 0 1 0
> 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0
> 0 0 1 0 1 0 -1 0 0 1 0 0 0 -1 0 0 0 -1
> 0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1 0 0
> 0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 1 0
> 0 -1 0 1 0 0 0 0 1 0 0 -1 -1 0 0 0 1 0
> 0 0 -1 1 0 0 0 -1 0 1 0 0 0 0 1 0 -1 0
> 0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0 -1 0
> 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 1 0 0
> -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
> -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
> 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
> 0 -1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 0 -1 0
> 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
> 0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0 0 1
> 0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1 0 0
> 0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0 -1 0
> 0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0 -1 0
> 0 0 1 -1 0 0 0 1 0 -1 0 0 0 0 -1 0 1 0
> 0 0 1 0 1 0 1 0 0 0 0 -1 1 0 0 0 1 0
> 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
> 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
> tolvrs 1.00000000E-14
> type 1 2 3 1 1
> wtk 0.01563 0.09375 0.04688 0.18750 0.18750
> 0.04688
> 0.12500 0.18750 0.09375 0.01563
> xangst 2.0985000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 2.0985000000E+00 2.0985000000E+00 2.0985000000E+00
> 0.0000000000E+00 2.0985000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 2.0985000000E+00
> xcart 3.9655902920E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 3.9655902920E+00 3.9655902920E+00 3.9655902920E+00
> 0.0000000000E+00 3.9655902920E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 3.9655902920E+00
> xred 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
> 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
> ziontypat 6.00000000E+00 4.00000000E+00 0.00000000E+00
> znucl 8.00000 40.00000 56.00000 38.00000
>
> ================================================================================
>
> chkinp: machine precision is 2.2204460492503131E-16
>
> chkinp: Checking input parameters for consistency.
>
> ================================================================================
> == DATASET 1
> ==================================================================
>
>
> iofn2 : deduce lmnmax = 16, lnmax = 4,
> lmnmaxso= 16, lnmaxso= 4.
> Unit cell volume ucvol= 4.9890001E+02 bohr^3
> Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
>
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
> ecut(hartree)= 80.000 => boxcut(ratio)= 2.00416
> - pspatm: opening atomic psp file TM_psps\8o_pspnc.psp
> Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
> 8.00000 6.00000 940714 zatom, zion, pspdat
> 1 1 1 1 2001 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> 0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 0.56990156784787 3.95561236318184 0.63894027514378
> rchrg,fchrg,qchrg
> pspatm: epsatm= 1.57752239
> --- l ekb(1:nproj) -->
> 0 5.670783
> pspatm: atomic psp has been read and splines computed
>
> - pspatm: opening atomic psp file TM_psps\40zr_pspnc.psp
> Troullier-Martins psp for element Zr Thu Oct 27 17:39:38 EDT 1994
> 40.00000 4.00000 940714 zatom, zion, pspdat
> 1 1 2 0 2001 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> 0 4.092 6.343 0 2.8182005 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 1 1.621 2.683 1 3.3994115 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 2 9.141 12.169 1 2.5183299 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 3.37554947056294 0.06892241504968 2.31334764184227
> rchrg,fchrg,qchrg
> pspatm: epsatm= 88.53260037
> --- l ekb(1:nproj) -->
> 1 0.374521
> 2 -3.557068
> pspatm: atomic psp has been read and splines computed
>
> - pspatm: opening atomic psp file TM_psps\56ba_pspnc.psp
> Troullier-Martins psp for element Ba Thu Oct 27 17:45:27 EDT 1994
> 56.00000 8.00000 940714 zatom, zion, pspdat
> 1 1 2 0 2001 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> 0 3.136 6.531 0 3.3606525 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 1 3.684 8.871 1 2.4896211 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 2 4.356 5.823 1 2.7860712 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 2.29351246205421 0.45434617287240 4.78340519141650
> rchrg,fchrg,qchrg
> pspatm: epsatm= 174.17887550
> --- l ekb(1:nproj) -->
> 1 -2.337834
> 2 -1.872976
> pspatm: atomic psp has been read and splines computed
>
> - pspatm: opening atomic psp file TM_psps\38sr_pspnc.psp
> Troullier-Martins psp for element Sr Thu Oct 27 17:38:43 EDT 1994
> 38.00000 8.00000 940714 zatom, zion, pspdat
> 1 1 2 0 2001 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> 0 2.366 4.501 0 3.4899770 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 1 5.648 7.450 1 2.2816189 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 2 6.873 9.594 1 2.5854217 l,e99.0,e99.9,nproj,rcpsp
> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
> epsatm
> 1.59650627399569 1.18317454436055 4.20153213633989
> rchrg,fchrg,qchrg
> pspatm: epsatm= 123.91787608
> --- l ekb(1:nproj) -->
> 1 -2.955237
> 2 -2.415270
> pspatm: atomic psp has been read and splines computed
>
> 5.05446246E+03 ecore*ucvol(ha*bohr**3)
> hdr_init : before transfer data from psps
> wfconv: 12 bands initialized randomly with npw= 8536, for ikpt= 1
> wfconv: 12 bands initialized randomly with npw= 17048, for ikpt= 2
> wfconv: 12 bands initialized randomly with npw= 8496, for ikpt= 3
> wfconv: 12 bands initialized randomly with npw= 17033, for ikpt= 4
> wfconv: 12 bands initialized randomly with npw= 17048, for ikpt= 5
> wfconv: 12 bands initialized randomly with npw= 8518, for ikpt= 6
> wfconv: 12 bands initialized randomly with npw= 17043, for ikpt= 7
> wfconv: 12 bands initialized randomly with npw= 17066, for ikpt= 8
> wfconv: 12 bands initialized randomly with npw= 17080, for ikpt= 9
> wfconv: 12 bands initialized randomly with npw= 8628, for ikpt= 10
>
> setup2: Arith. and geom. avg. npw (full set) are 17051.359 17051.329
> symatm: atom number 1 is reached starting at atom
> 1 5 1 1 4 4 5 5 5 1 4 5 4 1 4 4 4 1 5 4 5 5 1 1
> 1 5 1 1 4 4 5 5 5 1 4 5 4 1 4 4 4 1 5 4 5 5 1 1
> symatm: atom number 2 is reached starting at atom
> 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
> 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
> symatm: atom number 3 is reached starting at atom
> 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
> 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
> symatm: atom number 4 is reached starting at atom
> 4 1 4 4 1 5 1 1 4 4 1 1 1 5 1 5 5 5 4 5 4 4 5 5
> 4 1 4 4 1 5 1 1 4 4 1 1 1 5 1 5 5 5 4 5 4 4 5 5
> symatm: atom number 5 is reached starting at atom
> 5 4 5 5 5 1 4 4 1 5 5 4 5 4 5 1 1 4 1 1 1 1 4 4
> 5 4 5 5 5 1 4 4 1 5 5 4 5 4 5 1 1 4 1 1 1 1 4 4
> initro : for itype= 1, take decay length= 0.5000,
> initro : indeed, coreel= 2.0000, nval= 6 and densty= 0.0000E+00.
> initro : for itype= 2, take decay length= 1.4000,
> initro : indeed, coreel= 36.0000, nval= 4 and densty= 0.0000E+00.
> initro : for itype= 3, take decay length= 0.0000,
> initro : indeed, coreel= 56.0000, nval= 0 and densty= 0.0000E+00.
>
> ================================================================================
> Inverse hessian has been initialized.
>
> BROYDEN STEP NUMBER 0
> ------------------------------------------------------
> Unit cell characteristics (before scfcv) :
> acell= 7.9311805841E+00 7.9311805841E+00 7.9311805841E+00
> rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
> ucvol= 4.9890001289E+02 Bohr^3
>
> xred=
> 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
> 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
> ewald : nr and ng are 3 and 15
>
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
> ecut(hartree)= 80.000 => boxcut(ratio)= 2.00416
>
> ITER STEP NUMBER 1
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 8.49E+00 2.13E+00 1.76E+00 9.17E-01 1.03E+00 6.75E-01 7.02E-01
> 9.91E-01
> res: 7.43E-01 6.07E-01 6.23E-01 5.27E-01
> ene: -1.71E+00 -1.65E+00 -1.11E+00 -5.85E-01 -4.98E-01 -4.74E-01 -4.52E-01
> -3.59E-01
> ene: -2.83E-01 -2.28E-01 -5.84E-02 4.51E-02
> res: 5.86E-03 1.03E-02 1.31E-01 1.46E-02 3.13E-02 1.84E-02 1.76E-02
> 5.81E-02
> res: 5.22E-02 6.36E-02 9.94E-02 5.61E-02
> ene: -1.90E+00 -1.90E+00 -1.88E+00 -6.85E-01 -6.79E-01 -6.69E-01 -6.65E-01
> -6.55E-01
> ene: -5.43E-01 -4.72E-01 -4.69E-01 -3.53E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9005E+00 -1.9003E+00 -1.8821E+00 -6.8468E-01 -6.7909E-01 -6.6936E-01
> -6.6460E-01 -6.5509E-01 -5.4307E-01 -4.7165E-01 -4.6873E-01 -3.5259E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.52E+00 2.21E+00 1.76E+00 1.81E+00 7.75E-01 7.36E-01 7.16E-01
> 8.13E-01
> res: 7.12E-01 8.10E-01 7.22E-01 6.60E-01
> ene: -1.70E+00 -1.57E+00 -1.38E+00 -5.71E-01 -5.55E-01 -5.22E-01 -4.77E-01
> -4.46E-01
> ene: -3.72E-01 -3.34E-01 1.24E-01 2.16E-01
> res: 1.23E-02 3.04E-02 5.43E-02 8.76E-03 1.16E-02 1.08E-02 2.11E-02
> 6.10E-02
> res: 1.76E-02 2.86E-02 1.65E-01 1.79E-01
> ene: -1.90E+00 -1.90E+00 -1.88E+00 -6.80E-01 -6.76E-01 -6.71E-01 -6.67E-01
> -6.15E-01
> ene: -5.09E-01 -4.72E-01 -4.23E-01 -2.01E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9003E+00 -1.8982E+00 -1.8844E+00 -6.8039E-01 -6.7584E-01 -6.7135E-01
> -6.6665E-01 -6.1451E-01 -5.0855E-01 -4.7233E-01 -4.2305E-01 -2.0123E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.15E+00 1.29E+00 2.36E+00 1.29E+00 1.28E+00 9.46E-01 8.68E-01
> 7.01E-01
> res: 5.73E-01 8.29E-01 5.22E-01 7.25E-01
> ene: -1.64E+00 -1.57E+00 -1.23E+00 -5.61E-01 -5.38E-01 -5.15E-01 -4.31E-01
> -3.99E-01
> ene: -3.84E-01 -2.96E-01 1.43E-02 1.79E-01
> res: 1.99E-02 4.04E-02 4.29E-02 1.97E-02 4.99E-03 2.27E-02 3.85E-02
> 3.58E-02
> res: 2.83E-02 1.46E-02 1.49E-01 8.15E-02
> ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.81E-01 -6.76E-01 -6.72E-01 -6.63E-01
> -6.56E-01
> ene: -5.04E-01 -4.81E-01 -4.76E-01 -3.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9005E+00 -1.8992E+00 -1.8905E+00 -6.8109E-01 -6.7595E-01 -6.7216E-01
> -6.6273E-01 -6.5620E-01 -5.0447E-01 -4.8107E-01 -4.7559E-01 -3.7509E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 3.99E+00 1.83E+00 1.89E+00 1.02E+00 9.32E-01 8.16E-01 8.10E-01
> 8.44E-01
> res: 6.82E-01 7.42E-01 8.43E-01 6.23E-01
> ene: -1.66E+00 -1.56E+00 -1.18E+00 -5.82E-01 -5.44E-01 -4.93E-01 -4.54E-01
> -3.88E-01
> ene: -3.50E-01 -3.14E-01 -2.32E-01 -9.81E-02
> res: 1.24E-02 2.20E-02 1.20E-01 9.22E-03 6.28E-03 3.78E-02 1.86E-02
> 2.56E-02
> res: 1.66E-02 3.21E-02 7.59E-02 8.56E-02
> ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.80E-01 -6.76E-01 -6.74E-01 -6.72E-01
> -6.64E-01
> ene: -5.16E-01 -4.76E-01 -4.73E-01 -3.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9002E+00 -1.8997E+00 -1.8935E+00 -6.7999E-01 -6.7566E-01 -6.7373E-01
> -6.7216E-01 -6.6402E-01 -5.1633E-01 -4.7607E-01 -4.7311E-01 -3.7533E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.92E+00 2.42E+00 1.62E+00 2.09E+00 7.11E-01 7.50E-01 7.13E-01
> 7.06E-01
> res: 6.30E-01 8.46E-01 8.71E-01 8.56E-01
> ene: -1.71E+00 -1.57E+00 -1.19E+00 -5.76E-01 -5.55E-01 -5.06E-01 -4.92E-01
> -4.15E-01
> ene: -3.77E-01 -3.62E-01 -2.81E-01 6.16E-02
> res: 1.26E-02 3.55E-02 1.30E-01 7.18E-03 1.11E-02 1.58E-02 2.71E-02
> 2.59E-02
> res: 1.26E-02 3.03E-02 4.25E-02 1.14E-01
> ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.80E-01 -6.77E-01 -6.73E-01 -6.72E-01
> -6.70E-01
> ene: -4.92E-01 -4.82E-01 -4.76E-01 -3.85E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9006E+00 -1.8985E+00 -1.8925E+00 -6.7974E-01 -6.7704E-01 -6.7343E-01
> -6.7176E-01 -6.6975E-01 -4.9237E-01 -4.8188E-01 -4.7589E-01 -3.8542E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 6.53E+00 5.88E+00 9.25E-01 3.64E+00 1.04E+00 8.50E-01 7.74E-01
> 1.03E+00
> res: 9.07E-01 6.28E-01 4.12E-01 5.90E-01
> ene: -1.56E+00 -1.43E+00 -1.34E+00 -5.34E-01 -4.67E-01 -4.32E-01 -4.19E-01
> -3.32E-01
> ene: -2.17E-01 -1.96E-01 -7.12E-02 1.40E-01
> res: 2.27E-02 2.72E-02 7.15E-02 1.20E-02 2.28E-02 4.38E-02 5.63E-02
> 5.51E-02
> res: 9.85E-02 3.85E-02 7.34E-02 1.29E-01
> ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.76E-01 -6.74E-01 -6.67E-01 -6.60E-01
> -6.53E-01
> ene: -4.74E-01 -4.70E-01 -4.64E-01 -3.94E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8981E+00 -1.8975E+00 -1.8940E+00 -6.7642E-01 -6.7418E-01 -6.6659E-01
> -6.5964E-01 -6.5288E-01 -4.7398E-01 -4.7015E-01 -4.6436E-01 -3.9367E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 3.47E+00 2.14E+00 2.08E+00 9.24E-01 8.23E-01 9.63E-01 7.48E-01
> 6.38E-01
> res: 7.96E-01 7.24E-01 6.88E-01 6.67E-01
> ene: -1.65E+00 -1.43E+00 -1.27E+00 -5.65E-01 -5.28E-01 -5.00E-01 -4.34E-01
> -4.14E-01
> ene: -3.86E-01 -3.01E-01 -1.93E-01 -9.43E-02
> res: 8.07E-03 4.77E-02 1.15E-01 6.84E-03 1.58E-02 1.73E-02 4.49E-02
> 2.16E-02
> res: 3.16E-02 4.96E-02 3.98E-02 1.17E-01
> ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.77E-01 -6.75E-01 -6.74E-01 -6.73E-01
> -6.66E-01
> ene: -5.03E-01 -4.72E-01 -4.66E-01 -3.83E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9008E+00 -1.8992E+00 -1.8881E+00 -6.7671E-01 -6.7497E-01 -6.7409E-01
> -6.7310E-01 -6.6572E-01 -5.0288E-01 -4.7171E-01 -4.6617E-01 -3.8317E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 3.94E+00 2.26E+00 2.15E+00 8.49E-01 8.25E-01 9.58E-01 6.91E-01
> 7.90E-01
> res: 6.98E-01 7.54E-01 6.73E-01 7.10E-01
> ene: -1.62E+00 -1.41E+00 -1.19E+00 -5.40E-01 -5.11E-01 -4.38E-01 -4.23E-01
> -3.83E-01
> ene: -2.98E-01 -2.24E-01 -1.64E-01 2.35E-01
> res: 1.08E-02 3.74E-02 2.03E-01 1.18E-02 1.82E-02 5.10E-02 3.83E-02
> 2.19E-02
> res: 3.88E-02 1.30E-01 9.57E-02 2.23E-01
> ene: -1.90E+00 -1.90E+00 -1.86E+00 -6.77E-01 -6.74E-01 -6.65E-01 -6.56E-01
> -6.47E-01
> ene: -4.77E-01 -4.73E-01 -4.61E-01 -3.76E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9000E+00 -1.8975E+00 -1.8554E+00 -6.7674E-01 -6.7389E-01 -6.6515E-01
> -6.5646E-01 -6.4685E-01 -4.7745E-01 -4.7326E-01 -4.6147E-01 -3.7630E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.18E+00 2.32E+00 1.91E+00 7.38E-01 8.52E-01 8.10E-01 9.16E-01
> 7.78E-01
> res: 6.38E-01 6.84E-01 6.82E-01 5.00E-01
> ene: -1.69E+00 -1.54E+00 -1.21E+00 -5.89E-01 -5.54E-01 -4.87E-01 -4.49E-01
> -3.87E-01
> ene: -3.73E-01 -2.20E-01 -9.50E-02 1.31E-01
> res: 1.45E-02 1.48E-02 2.38E-01 6.49E-03 8.84E-03 3.49E-02 4.97E-02
> 3.52E-02
> res: 3.31E-02 4.95E-02 1.15E-01 1.84E-01
> ene: -1.90E+00 -1.90E+00 -1.87E+00 -6.80E-01 -6.76E-01 -6.73E-01 -6.67E-01
> -6.58E-01
> ene: -4.66E-01 -4.61E-01 -4.54E-01 -3.82E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9002E+00 -1.8995E+00 -1.8743E+00 -6.8043E-01 -6.7564E-01 -6.7342E-01
> -6.6685E-01 -6.5752E-01 -4.6621E-01 -4.6149E-01 -4.5388E-01 -3.8239E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 4.94E+00 1.18E+00 2.06E+00 1.49E+00 1.69E+00 1.09E+00 9.38E-01
> 8.62E-01
> res: 9.44E-01 6.13E-01 6.06E-01 6.56E-01
> ene: -1.65E+00 -1.52E+00 -1.36E+00 -5.28E-01 -5.21E-01 -5.06E-01 -3.88E-01
> -3.15E-01
> ene: -2.42E-01 -1.40E-01 -9.69E-02 4.65E-02
> res: 1.59E-02 2.22E-02 3.51E-02 1.99E-02 1.83E-02 1.35E-02 8.23E-02
> 2.53E-02
> res: 1.02E-01 6.17E-02 8.85E-02 6.68E-02
> ene: -1.90E+00 -1.90E+00 -1.90E+00 -6.79E-01 -6.78E-01 -6.68E-01 -6.62E-01
> -6.53E-01
> ene: -4.55E-01 -4.53E-01 -4.50E-01 -3.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.9002E+00 -1.8997E+00 -1.8955E+00 -6.7911E-01 -6.7849E-01 -6.6811E-01
> -6.6181E-01 -6.5271E-01 -4.5488E-01 -4.5302E-01 -4.4955E-01 -3.6672E-01
>
> ,Min el dens= 4.9958E-04 el/bohr^3 at reduced coord. 0.0469 0.0469
> 0.0469
> ,Max el dens= 5.4909E-01 el/bohr^3 at reduced coord. 0.5625 0.5781
> 0.5938
> vtorho : exit, residm= 0.2379913867728553
> ETOT 1 -17.220626925935 -1.722E+01 2.380E-01 6.998E+05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.3912364E-01 hartree
> scfcge:
> scfcge:istep-iline_cge-ilinmin lambda etot resid
> scfcge: actual 1-0-0 0.0000E+00 -1.722062692593E+01 1.9199E+05
>
> ITER STEP NUMBER 2
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.07E-01 5.22E-01 5.36E-01 1.52E-01 3.23E-01 4.33E-01 4.56E-01
> 5.03E-01
> res: 1.36E+00 5.39E-02 6.51E-02 6.56E-01
> ene: -1.85E+00 -1.85E+00 -1.56E+00 -5.40E-01 -4.45E-01 -4.10E-01 -2.76E-01
> -2.18E-01
> ene: -1.82E-01 -1.40E-01 -9.15E-03 1.70E-01
> res: 8.81E-04 2.44E-03 2.34E-02 3.36E-01 2.97E-01 3.84E-01 5.90E-01
> 7.88E-01
> res: 4.60E-01 5.03E-01 1.21E+00 1.17E+00
> ene: -1.85E+00 -1.85E+00 -1.85E+00 -1.29E+00 -1.28E+00 -1.28E+00 -1.27E+00
> -1.26E+00
> ene: -1.23E+00 -1.20E+00 -9.71E-01 -7.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8509E+00 -1.8506E+00 -1.8453E+00 -1.2913E+00 -1.2843E+00 -1.2773E+00
> -1.2653E+00 -1.2608E+00 -1.2291E+00 -1.2018E+00 -9.7144E-01 -7.5449E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.96E-01 5.11E-01 7.94E-01 7.72E-01 7.55E-01 8.18E-01 8.68E-01
> 1.11E+00
> res: 1.28E+00 3.29E-01 1.13E+00 8.38E-01
> ene: -1.85E+00 -1.82E+00 -1.68E+00 -1.08E+00 -7.61E-01 -5.91E-01 -5.09E-01
> -3.41E-01
> ene: -2.41E-01 -1.53E-01 1.81E-02 3.48E-01
> res: 9.80E-04 3.91E-03 2.63E-02 3.08E-02 9.10E-02 1.23E-01 2.47E-01
> 4.83E-01
> res: 8.70E-01 1.01E+00 1.03E+00 2.87E-01
> ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.28E+00 -1.28E+00 -1.27E+00
> -1.25E+00
> ene: -1.19E+00 -1.16E+00 -1.07E+00 -2.94E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8509E+00 -1.8503E+00 -1.8428E+00 -1.3053E+00 -1.2820E+00 -1.2788E+00
> -1.2724E+00 -1.2502E+00 -1.1856E+00 -1.1559E+00 -1.0680E+00 -2.9392E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.04E-01 5.33E-01 5.47E-01 8.61E-01 1.04E+00 6.76E-01 1.10E+00
> 7.17E-01
> res: 2.34E-01 4.14E-01 1.18E+00 8.98E-01
> ene: -1.85E+00 -1.85E+00 -1.45E+00 -7.98E-01 -6.57E-01 -4.84E-01 -3.59E-01
> -3.10E-01
> ene: -2.31E-01 -1.52E-01 -1.12E-01 2.14E-01
> res: 1.48E-03 2.21E-03 4.90E-02 1.40E-01 1.46E-01 3.48E-01 3.56E-01
> 7.45E-01
> res: 8.07E-01 9.81E-01 7.96E-01 1.16E+00
> ene: -1.85E+00 -1.85E+00 -1.83E+00 -1.28E+00 -1.28E+00 -1.27E+00 -1.27E+00
> -1.25E+00
> ene: -1.22E+00 -1.21E+00 -1.15E+00 -1.00E+00
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8515E+00 -1.8508E+00 -1.8306E+00 -1.2828E+00 -1.2793E+00 -1.2706E+00
> -1.2658E+00 -1.2466E+00 -1.2227E+00 -1.2063E+00 -1.1458E+00 -1.0044E+00
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 4.83E-01 5.42E-01 5.65E-01 7.35E-01 5.43E-01 8.06E-01 8.10E-01
> 5.83E-01
> res: 1.04E+00 1.16E-01 7.86E-02 6.70E-01
> ene: -1.85E+00 -1.84E+00 -1.48E+00 -6.75E-01 -5.98E-01 -4.76E-01 -4.39E-01
> -3.65E-01
> ene: -3.34E-01 -2.25E-01 -5.13E-02 7.25E-02
> res: 1.02E-03 1.53E-03 2.94E-02 1.38E-01 1.28E-01 3.66E-01 3.45E-01
> 5.26E-01
> res: 6.66E-01 7.84E-01 1.20E+00 9.91E-01
> ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.28E+00 -1.27E+00 -1.27E+00
> -1.26E+00
> ene: -1.25E+00 -1.22E+00 -1.15E+00 -9.33E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8507E+00 -1.8478E+00 -1.8381E+00 -1.3051E+00 -1.2824E+00 -1.2747E+00
> -1.2677E+00 -1.2648E+00 -1.2484E+00 -1.2150E+00 -1.1522E+00 -9.3267E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 4.84E-01 5.43E-01 5.60E-01 8.88E-01 5.65E-01 6.78E-01 6.32E-01
> 1.04E+00
> res: 2.42E-01 9.08E-01 2.62E-02 1.11E+00
> ene: -1.85E+00 -1.84E+00 -1.52E+00 -7.53E-01 -6.33E-01 -5.29E-01 -4.12E-01
> -3.83E-01
> ene: -2.98E-01 -1.46E-01 3.10E-02 6.11E-02
> res: 1.17E-03 2.34E-03 2.72E-02 7.23E-02 1.68E-01 2.03E-01 5.04E-01
> 3.60E-01
> res: 6.76E-01 8.03E-01 1.02E+00 8.07E-01
> ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.29E+00 -1.28E+00 -1.27E+00
> -1.26E+00
> ene: -1.24E+00 -1.22E+00 -1.12E+00 -7.20E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 15
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8513E+00 -1.8480E+00 -1.8369E+00 -1.3142E+00 -1.2936E+00 -1.2763E+00
> -1.2689E+00 -1.2592E+00 -1.2449E+00 -1.2159E+00 -1.1230E+00 -7.2032E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 3.92E-01 4.51E-01 6.48E-01 5.69E-01 6.86E-01 7.21E-01 7.97E-01
> 7.79E-01
> res: 9.40E-02 1.22E-01 1.26E-01 8.71E-01
> ene: -1.85E+00 -1.84E+00 -1.84E+00 -6.35E-01 -4.39E-01 -3.79E-01 -3.05E-01
> -2.17E-01
> ene: -1.28E-01 -2.52E-02 -2.01E-02 1.93E-01
> res: 1.24E-03 2.06E-03 3.21E-03 2.66E-01 2.83E-01 2.67E-01 4.31E-01
> 7.07E-01
> res: 9.77E-01 9.91E-01 8.11E-01 1.19E+00
> ene: -1.85E+00 -1.84E+00 -1.84E+00 -1.31E+00 -1.28E+00 -1.27E+00 -1.26E+00
> -1.24E+00
> ene: -1.23E+00 -1.21E+00 -1.15E+00 -1.09E+00
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8513E+00 -1.8446E+00 -1.8442E+00 -1.3085E+00 -1.2836E+00 -1.2720E+00
> -1.2582E+00 -1.2400E+00 -1.2295E+00 -1.2054E+00 -1.1512E+00 -1.0883E+00
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 4.79E-01 4.94E-01 5.37E-01 8.77E-01 6.43E-01 5.64E-01 5.09E-01
> 7.03E-01
> res: 8.38E-01 5.58E-02 6.98E-02 5.67E-01
> ene: -1.85E+00 -1.84E+00 -1.56E+00 -6.62E-01 -5.32E-01 -4.28E-01 -3.25E-01
> -2.62E-01
> ene: -2.32E-01 -1.56E-01 -3.77E-02 2.10E-01
> res: 1.02E-03 2.56E-03 2.35E-02 1.41E-01 2.54E-01 3.71E-01 7.13E-01
> 6.65E-01
> res: 6.14E-01 7.60E-01 9.24E-01 1.14E+00
> ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.30E+00 -1.28E+00 -1.27E+00 -1.26E+00
> -1.25E+00
> ene: -1.24E+00 -1.21E+00 -1.19E+00 -1.04E+00
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 17
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8479E+00 -1.8475E+00 -1.8401E+00 -1.3015E+00 -1.2810E+00 -1.2692E+00
> -1.2562E+00 -1.2508E+00 -1.2408E+00 -1.2114E+00 -1.1887E+00 -1.0433E+00
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.24E-01 4.75E-01 7.90E-01 5.37E-01 5.69E-01 6.09E-01 9.92E-01
> 7.96E-01
> res: 1.77E-01 4.06E-01 2.42E-01 7.91E-01
> ene: -1.85E+00 -1.84E+00 -1.63E+00 -8.86E-01 -7.02E-01 -5.20E-01 -4.10E-01
> -2.87E-01
> ene: -2.20E-01 -1.06E-01 -4.27E-02 9.48E-02
> res: 9.91E-04 2.96E-03 1.62E-02 4.91E-02 1.95E-01 2.86E-01 5.49E-01
> 6.70E-01
> res: 5.91E-01 6.80E-01 8.10E-01 1.11E+00
> ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.29E+00 -1.27E+00 -1.26E+00
> -1.25E+00
> ene: -1.24E+00 -1.22E+00 -1.20E+00 -1.02E+00
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8481E+00 -1.8479E+00 -1.8409E+00 -1.3128E+00 -1.2936E+00 -1.2749E+00
> -1.2588E+00 -1.2489E+00 -1.2421E+00 -1.2204E+00 -1.2001E+00 -1.0218E+00
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.85E-01 4.68E-01 5.85E-01 3.45E-01 4.89E-01 5.42E-01 6.49E-01
> 7.68E-01
> res: 3.90E-02 6.05E-02 1.57E-01 3.52E-01
> ene: -1.85E+00 -1.84E+00 -1.82E+00 -5.79E-01 -4.58E-01 -3.04E-01 -2.73E-01
> -1.59E-01
> ene: -9.89E-02 -1.57E-02 6.23E-02 1.53E-01
> res: 9.91E-04 1.68E-03 6.06E-03 2.12E-01 5.71E-01 7.93E-01 7.25E-01
> 7.46E-01
> res: 9.78E-01 8.36E-01 8.48E-01 9.91E-01
> ene: -1.85E+00 -1.84E+00 -1.84E+00 -1.28E+00 -1.27E+00 -1.25E+00 -1.24E+00
> -1.23E+00
> ene: -1.21E+00 -1.20E+00 -1.18E+00 -1.07E+00
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 19
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8480E+00 -1.8447E+00 -1.8439E+00 -1.2801E+00 -1.2673E+00 -1.2510E+00
> -1.2413E+00 -1.2320E+00 -1.2092E+00 -1.2007E+00 -1.1806E+00 -1.0736E+00
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.45E-01 2.67E-01 4.41E-01 1.69E-01 3.60E-01 8.91E-01 4.82E-01
> 7.99E-01
> res: 1.29E-01 4.58E-02 9.39E-02 5.60E-01
> ene: -1.84E+00 -1.84E+00 -1.82E+00 -6.65E-01 -4.81E-01 -3.80E-01 -3.45E-01
> -1.97E-01
> ene: -7.34E-02 6.98E-02 1.27E-01 1.97E-01
> res: 1.22E-03 1.71E-03 2.86E-03 1.35E-01 2.64E-01 5.59E-01 8.85E-01
> 7.43E-01
> res: 9.29E-01 1.08E+00 1.30E+00 1.08E+00
> ene: -1.84E+00 -1.84E+00 -1.84E+00 -1.30E+00 -1.29E+00 -1.27E+00 -1.25E+00
> -1.22E+00
> ene: -1.08E+00 -1.07E+00 -7.94E-01 -4.03E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.8448E+00 -1.8446E+00 -1.8446E+00 -1.3046E+00 -1.2946E+00 -1.2670E+00
> -1.2450E+00 -1.2193E+00 -1.0831E+00 -1.0693E+00 -7.9433E-01 -4.0297E-01
>
> ,Min el dens= 2.9182E-04 el/bohr^3 at reduced coord. 0.3281 0.3281
> 0.3281
> ,Max el dens= 1.8406E+00 el/bohr^3 at reduced coord. 0.0000 0.5000
> 0.9375
> vtorho : exit, residm= 1.304399799710909
> ETOT 2 -37.211715811998 -1.999E+01 1.304E+00 2.592E+05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -2.7883950E-01 hartree
> findmin : lambda_predict 5.7169E-01 etotal_predict -5.3561959457E+01
> scfcge: actual 2-0-1 1.0000E+00 -3.721171581200E+01 8.9451E+04
> scfcge: predict 5.7169E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 3
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.25E-03 1.41E-03 2.51E-03 7.65E-04 1.16E-03 1.52E-03 1.28E-03
> 1.44E-03
> res: 1.10E-03 2.08E-03 6.01E-03 1.34E-02
> ene: -1.18E+00 -1.17E+00 -1.17E+00 -6.24E-01 -6.23E-01 -6.23E-01 -6.09E-01
> -6.09E-01
> ene: -6.09E-01 -6.09E-01 -6.08E-01 -6.07E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 21
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1775E+00 -1.1714E+00 -1.1714E+00 -6.2417E-01 -6.2340E-01 -6.2324E-01
> -6.0918E-01 -6.0894E-01 -6.0859E-01 -6.0856E-01 -6.0777E-01 -6.0724E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 4.08E-03 1.63E-03 4.18E-03 1.35E-03 8.83E-04 5.27E-04 8.30E-04
> 1.90E-03
> res: 2.99E-03 3.24E-03 4.00E-03 1.27E-01
> ene: -1.17E+00 -1.17E+00 -1.17E+00 -6.34E-01 -6.21E-01 -6.18E-01 -6.13E-01
> -6.10E-01
> ene: -6.10E-01 -6.09E-01 -6.07E-01 -5.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1737E+00 -1.1714E+00 -1.1676E+00 -6.3429E-01 -6.2150E-01 -6.1796E-01
> -6.1330E-01 -6.1039E-01 -6.0981E-01 -6.0903E-01 -6.0728E-01 -5.6493E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.39E-03 8.14E-04 2.19E-03 7.45E-04 7.32E-04 1.30E-03 1.18E-03
> 2.25E-03
> res: 1.79E-03 2.24E-03 3.66E-03 6.87E-03
> ene: -1.18E+00 -1.17E+00 -1.16E+00 -6.51E-01 -6.20E-01 -6.20E-01 -6.14E-01
> -6.13E-01
> ene: -6.13E-01 -6.10E-01 -6.08E-01 -6.08E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 23
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1757E+00 -1.1713E+00 -1.1631E+00 -6.5149E-01 -6.2013E-01 -6.2011E-01
> -6.1372E-01 -6.1349E-01 -6.1282E-01 -6.0994E-01 -6.0837E-01 -6.0823E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.17E-03 9.44E-04 2.18E-03 5.46E-04 6.52E-04 9.89E-04 1.32E-03
> 1.47E-03
> res: 1.77E-03 2.03E-03 2.78E-03 8.42E-03
> ene: -1.17E+00 -1.17E+00 -1.17E+00 -6.36E-01 -6.35E-01 -6.21E-01 -6.19E-01
> -6.13E-01
> ene: -6.11E-01 -6.11E-01 -6.10E-01 -6.06E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1744E+00 -1.1685E+00 -1.1674E+00 -6.3600E-01 -6.3500E-01 -6.2119E-01
> -6.1907E-01 -6.1273E-01 -6.1123E-01 -6.1087E-01 -6.0970E-01 -6.0574E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.11E-03 1.50E-03 1.78E-03 8.62E-04 8.03E-04 1.21E-03 1.32E-03
> 1.65E-03
> res: 2.38E-03 2.40E-03 3.66E-03 1.91E-02
> ene: -1.17E+00 -1.17E+00 -1.16E+00 -6.51E-01 -6.34E-01 -6.23E-01 -6.19E-01
> -6.14E-01
> ene: -6.13E-01 -6.11E-01 -6.10E-01 -6.04E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 25
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1739E+00 -1.1679E+00 -1.1630E+00 -6.5149E-01 -6.3387E-01 -6.2293E-01
> -6.1899E-01 -6.1426E-01 -6.1263E-01 -6.1094E-01 -6.0977E-01 -6.0418E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.24E-03 9.99E-04 1.37E-03 6.94E-04 1.43E-03 1.46E-03 1.22E-03
> 2.48E-03
> res: 3.40E-03 1.96E-03 2.59E-03 3.61E-03
> ene: -1.17E+00 -1.16E+00 -1.16E+00 -6.52E-01 -6.51E-01 -6.27E-01 -6.17E-01
> -6.14E-01
> ene: -6.14E-01 -6.13E-01 -6.12E-01 -6.01E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1734E+00 -1.1631E+00 -1.1631E+00 -6.5208E-01 -6.5133E-01 -6.2700E-01
> -6.1736E-01 -6.1396E-01 -6.1390E-01 -6.1304E-01 -6.1184E-01 -6.0106E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.05E-03 9.36E-04 1.70E-03 5.62E-04 1.18E-03 1.37E-03 2.48E-03
> 1.98E-03
> res: 2.03E-03 1.87E-03 2.35E-03 5.60E-03
> ene: -1.17E+00 -1.17E+00 -1.17E+00 -6.36E-01 -6.35E-01 -6.35E-01 -6.20E-01
> -6.19E-01
> ene: -6.19E-01 -6.07E-01 -6.06E-01 -6.05E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 27
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1705E+00 -1.1673E+00 -1.1673E+00 -6.3565E-01 -6.3532E-01 -6.3509E-01
> -6.2023E-01 -6.1936E-01 -6.1904E-01 -6.0666E-01 -6.0648E-01 -6.0464E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.34E-03 9.03E-04 1.02E-03 7.94E-04 8.75E-04 2.10E-03 1.92E-03
> 2.77E-03
> res: 2.38E-03 2.41E-03 2.26E-03 7.70E-03
> ene: -1.17E+00 -1.17E+00 -1.16E+00 -6.52E-01 -6.35E-01 -6.35E-01 -6.25E-01
> -6.23E-01
> ene: -6.20E-01 -6.06E-01 -6.05E-01 -6.03E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1695E+00 -1.1673E+00 -1.1631E+00 -6.5166E-01 -6.3509E-01 -6.3485E-01
> -6.2452E-01 -6.2297E-01 -6.1968E-01 -6.0583E-01 -6.0476E-01 -6.0342E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.04E-03 1.09E-03 1.38E-03 2.04E-03 1.66E-03 2.00E-03 1.75E-03
> 2.42E-03
> res: 2.15E-03 2.37E-03 3.26E-03 5.81E-03
> ene: -1.17E+00 -1.16E+00 -1.16E+00 -6.52E-01 -6.51E-01 -6.35E-01 -6.29E-01
> -6.25E-01
> ene: -6.25E-01 -6.04E-01 -6.04E-01 -6.01E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 29
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1683E+00 -1.1631E+00 -1.1631E+00 -6.5182E-01 -6.5111E-01 -6.3463E-01
> -6.2855E-01 -6.2516E-01 -6.2472E-01 -6.0416E-01 -6.0389E-01 -6.0101E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.47E-03 2.43E-03 1.19E-03 1.58E-03 2.27E-03 3.27E-03 2.62E-03
> 4.72E-03
> res: 6.83E-03 4.93E-03 1.10E-02 6.28E-02
> ene: -1.16E+00 -1.16E+00 -1.16E+00 -6.51E-01 -6.51E-01 -6.49E-01 -6.30E-01
> -6.29E-01
> ene: -6.26E-01 -6.00E-01 -5.98E-01 -5.92E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.1630E+00 -1.1630E+00 -1.1621E+00 -6.5147E-01 -6.5091E-01 -6.4934E-01
> -6.3049E-01 -6.2922E-01 -6.2629E-01 -6.0032E-01 -5.9772E-01 -5.9214E-01
>
> ,Min el dens= 1.3745E-05 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.5784E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 0.1274092128257947
> ETOT 3 -40.997692074662 -3.786E+00 1.274E-01 9.247E+04 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -2.9888467E-01 hartree
> findmin : lambda_predict -1.7751E-01 etotal_predict -4.3135272048E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 3-0-2 5.7169E-01 -4.099769207466E+01 3.3258E+04
> scfcge: predict -1.7751E-01 restart the algorithm
> scfcge:
> scfcge: start 3-1-0 0.0000E+00 -4.099769207466E+01 3.3258E+04
>
> ITER STEP NUMBER 4
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.09E-03 1.59E-03 1.37E-03 3.62E-01 3.54E-01 2.98E-01 1.10E+00
> 9.19E-01
> res: 2.73E-03 1.22E-03 3.98E-03 2.99E-02
> ene: -9.42E-01 -8.16E-01 -7.08E-01 -6.11E-01 -5.81E-01 -5.80E-01 -4.29E-02
> -4.24E-02
> ene: -3.47E-02 -2.20E-02 -8.80E-03 1.15E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 31
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.4172E-01 -8.1596E-01 -7.0823E-01 -6.1060E-01 -5.8056E-01 -5.8045E-01
> -4.2950E-02 -4.2401E-02 -3.4650E-02 -2.2024E-02 -8.8033E-03 1.1517E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.43E-02 1.32E-03 2.41E-03 6.87E-01 8.29E-01 2.43E-01 6.22E-02
> 3.71E-02
> res: 3.24E-02 4.65E-02 8.44E-02 2.88E-01
> ene: -1.04E+00 -9.44E-01 -7.62E-01 -5.79E-01 -5.75E-01 -3.58E-01 -1.15E-01
> -1.03E-01
> ene: -7.50E-02 -3.36E-02 2.47E-03 4.66E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0413E+00 -9.4425E-01 -7.6237E-01 -5.7949E-01 -5.7532E-01 -3.5776E-01
> -1.1458E-01 -1.0251E-01 -7.5036E-02 -3.3556E-02 2.4716E-03 4.6636E-02
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 8.51E-01 1.44E-03 2.05E-03 8.70E-01 1.93E-01 2.86E-02 2.41E-02
> 1.16E-01
> res: 2.71E-02 5.87E-02 6.15E-01 9.73E-03
> ene: -9.84E-01 -9.11E-01 -7.83E-01 -5.78E-01 -5.63E-01 -3.36E-01 -1.45E-01
> -1.21E-01
> ene: -5.13E-02 -3.64E-02 3.54E-02 1.14E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 33
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8422E-01 -9.1078E-01 -7.8325E-01 -5.7833E-01 -5.6314E-01 -3.3594E-01
> -1.4468E-01 -1.2138E-01 -5.1298E-02 -3.6386E-02 3.5441E-02 1.1390E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 4.43E-01 1.91E-03 9.12E-01 8.66E-02 6.51E-01 7.27E-01 4.36E-02
> 1.86E-02
> res: 5.44E-02 8.00E-02 4.74E-02 1.73E-02
> ene: -9.72E-01 -9.38E-01 -7.85E-01 -5.75E-01 -4.80E-01 -3.80E-01 -1.52E-01
> -1.29E-01
> ene: -8.11E-02 -6.63E-02 -4.02E-02 -1.71E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.7204E-01 -9.3791E-01 -7.8466E-01 -5.7527E-01 -4.7972E-01 -3.7982E-01
> -1.5238E-01 -1.2909E-01 -8.1117E-02 -6.6317E-02 -4.0246E-02 -1.7068E-02
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 9.50E-01 4.88E-03 1.32E+00 7.00E-01 3.45E-01 3.29E-01 4.44E-02
> 3.83E-01
> res: 3.28E-02 1.00E-01 9.17E-02 3.22E-02
> ene: -9.72E-01 -9.32E-01 -8.18E-01 -5.52E-01 -4.78E-01 -3.96E-01 -1.24E-01
> -1.07E-01
> ene: -8.56E-02 -6.90E-02 -3.58E-02 -2.82E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 35
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.7215E-01 -9.3194E-01 -8.1784E-01 -5.5189E-01 -4.7839E-01 -3.9598E-01
> -1.2388E-01 -1.0672E-01 -8.5568E-02 -6.9016E-02 -3.5804E-02 -2.8225E-02
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.50E-03 9.58E-01 9.59E-01 1.63E-02 1.65E-02 1.91E-02 4.78E-02
> 5.04E-02
> res: 4.46E-02 5.40E-02 5.38E-03 8.81E-02
> ene: -1.00E+00 -9.87E-01 -6.72E-01 -5.90E-01 -3.67E-01 -2.74E-01 -1.63E-01
> -1.51E-01
> ene: -1.19E-01 -6.73E-02 -4.48E-02 5.12E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0033E+00 -9.8706E-01 -6.7186E-01 -5.8982E-01 -3.6706E-01 -2.7443E-01
> -1.6347E-01 -1.5116E-01 -1.1936E-01 -6.7272E-02 -4.4801E-02 5.1171E-02
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 9.42E-01 8.93E-02 8.27E-02 2.98E-02 6.28E-02 7.39E-02 3.64E-02
> 5.92E-02
> res: 7.52E-02 1.16E-01 1.04E-01 2.11E-03
> ene: -9.48E-01 -8.59E-01 -8.43E-01 -4.48E-01 -3.81E-01 -3.02E-01 -1.35E-01
> -1.16E-01
> ene: -2.92E-02 -2.35E-02 2.92E-02 4.79E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 37
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.4828E-01 -8.5851E-01 -8.4336E-01 -4.4797E-01 -3.8131E-01 -3.0193E-01
> -1.3532E-01 -1.1615E-01 -2.9230E-02 -2.3524E-02 2.9191E-02 4.7851E-02
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 9.52E-01 1.53E-03 1.24E+00 4.10E-02 5.67E-01 3.37E-02 1.84E-01
> 1.45E-02
> res: 6.14E-02 1.21E-01 3.53E-02 3.70E-02
> ene: -9.59E-01 -9.18E-01 -8.53E-01 -5.70E-01 -4.02E-01 -3.15E-01 -1.81E-01
> -8.43E-02
> ene: -6.35E-02 -4.73E-02 -3.83E-03 4.12E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.5886E-01 -9.1781E-01 -8.5330E-01 -5.7027E-01 -4.0194E-01 -3.1457E-01
> -1.8091E-01 -8.4336E-02 -6.3502E-02 -4.7337E-02 -3.8292E-03 4.1226E-02
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.75E-03 1.28E+00 1.27E+00 3.44E-02 6.79E-01 2.78E-02 2.43E-01
> 2.76E-01
> res: 2.16E-02 3.85E-02 3.18E-02 1.83E-02
> ene: -9.39E-01 -9.19E-01 -8.68E-01 -5.77E-01 -4.78E-01 -4.49E-01 -1.59E-01
> -8.84E-02
> ene: -6.49E-02 -4.00E-02 -3.23E-02 1.93E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 39
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.3891E-01 -9.1899E-01 -8.6777E-01 -5.7656E-01 -4.7796E-01 -4.4904E-01
> -1.5868E-01 -8.8386E-02 -6.4917E-02 -3.9982E-02 -3.2285E-02 1.9316E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 9.71E-04 1.01E-03 1.51E-03 1.26E+00 8.22E-01 7.88E-01 3.11E-01
> 2.83E-02
> res: 2.12E-02 2.11E-03 3.91E-02 8.89E-02
> ene: -1.02E+00 -9.93E-01 -9.37E-01 -5.62E-01 -5.62E-01 -5.62E-01 -1.60E-01
> -1.58E-01
> ene: -5.44E-02 -6.56E-03 5.85E-03 6.46E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0249E+00 -9.9304E-01 -9.3714E-01 -5.6246E-01 -5.6243E-01 -5.6228E-01
> -1.6020E-01 -1.5825E-01 -5.4357E-02 -6.5554E-03 5.8509E-03 6.4560E-02
>
> ,Min el dens= 2.5552E-03 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.0000
> ,Max el dens= 3.7023E-01 el/bohr^3 at reduced coord. 0.5000 0.9531
> 0.9531
> vtorho : exit, residm= 1.317891813228710
> ETOT 4 -40.326332859223 6.714E-01 1.318E+00 9.976E+04 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.8823345E-01 hartree
> findmin : lambda_predict 3.4975E-01 etotal_predict -4.7818191389E+01
> scfcge: actual 4-1-1 7.0000E-01 -4.032633285922E+01 3.3594E+04
> scfcge: predict 3.4975E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 5
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 7.10E-03 3.33E-02 3.84E-02 8.72E-04 1.44E-03 1.65E-03 6.21E-04
> 1.63E-03
> res: 1.20E-03 7.79E-03 6.63E-03 1.50E-02
> ene: -9.70E-01 -9.56E-01 -9.56E-01 -8.80E-01 -8.78E-01 -8.76E-01 -4.18E-01
> -4.08E-01
> ene: -3.99E-01 -3.99E-01 -3.98E-01 -3.84E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 41
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.6968E-01 -9.5592E-01 -9.5592E-01 -8.8025E-01 -8.7819E-01 -8.7639E-01
> -4.1758E-01 -4.0800E-01 -3.9935E-01 -3.9875E-01 -3.9834E-01 -3.8362E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 3.29E-03 1.67E-02 1.50E-02 2.62E-03 8.31E-03 2.42E-02 4.85E-02
> 3.00E-02
> res: 5.80E-02 5.23E-02 2.49E-02 1.54E-01
> ene: -9.64E-01 -9.55E-01 -9.48E-01 -8.79E-01 -8.78E-01 -8.74E-01 -4.15E-01
> -4.02E-01
> ene: -4.01E-01 -3.99E-01 -3.96E-01 -3.89E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.6389E-01 -9.5512E-01 -9.4842E-01 -8.7934E-01 -8.7764E-01 -8.7445E-01
> -4.1486E-01 -4.0229E-01 -4.0053E-01 -3.9886E-01 -3.9572E-01 -3.8859E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 4.52E-03 9.14E-03 1.78E-02 8.85E-04 7.36E-03 5.01E-02 5.77E-02
> 9.70E-02
> res: 8.68E-02 8.56E-02 1.12E-01 2.00E-01
> ene: -9.61E-01 -9.55E-01 -9.41E-01 -8.79E-01 -8.79E-01 -8.68E-01 -4.13E-01
> -4.09E-01
> ene: -4.05E-01 -4.03E-01 -3.46E-01 -2.15E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 43
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.6130E-01 -9.5546E-01 -9.4094E-01 -8.7917E-01 -8.7868E-01 -8.6808E-01
> -4.1285E-01 -4.0934E-01 -4.0519E-01 -4.0299E-01 -3.4643E-01 -2.1483E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 4.85E-03 1.08E-02 1.22E-02 3.59E-03 1.02E-02 3.97E-02 3.64E-02
> 3.26E-02
> res: 2.10E-02 2.78E-02 2.26E-02 2.32E-01
> ene: -9.56E-01 -9.52E-01 -9.50E-01 -8.79E-01 -8.78E-01 -8.73E-01 -4.27E-01
> -4.07E-01
> ene: -4.03E-01 -4.00E-01 -3.97E-01 -3.89E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 44
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.5615E-01 -9.5166E-01 -9.4985E-01 -8.7908E-01 -8.7754E-01 -8.7295E-01
> -4.2693E-01 -4.0713E-01 -4.0340E-01 -4.0044E-01 -3.9689E-01 -3.8911E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 4.10E-03 7.84E-03 1.13E-02 7.67E-03 1.82E-02 2.51E-02 5.19E-02
> 5.12E-02
> res: 7.96E-02 1.51E-01 7.81E-02 6.22E-02
> ene: -9.62E-01 -9.50E-01 -9.39E-01 -8.78E-01 -8.76E-01 -8.73E-01 -4.49E-01
> -4.27E-01
> ene: -4.08E-01 -4.03E-01 -3.91E-01 -3.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 45
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.6216E-01 -9.5004E-01 -9.3909E-01 -8.7830E-01 -8.7598E-01 -8.7310E-01
> -4.4851E-01 -4.2677E-01 -4.0835E-01 -4.0273E-01 -3.9079E-01 -3.7740E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.03E-03 6.71E-03 1.21E-02 3.09E-03 2.25E-02 6.21E-02 3.84E-02
> 9.61E-02
> res: 1.30E-01 2.07E-03 9.81E-02 2.07E-01
> ene: -9.59E-01 -9.42E-01 -9.29E-01 -8.78E-01 -8.74E-01 -8.71E-01 -4.45E-01
> -4.34E-01
> ene: -4.17E-01 -4.04E-01 -4.03E-01 -3.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 46
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.5881E-01 -9.4163E-01 -9.2948E-01 -8.7768E-01 -8.7446E-01 -8.7098E-01
> -4.4526E-01 -4.3403E-01 -4.1724E-01 -4.0402E-01 -4.0291E-01 -3.7320E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 6.12E-03 6.60E-03 8.61E-03 2.60E-02 1.85E-02 2.86E-02 9.86E-02
> 1.60E-01
> res: 1.10E-01 6.46E-02 1.67E-01 2.07E-01
> ene: -9.58E-01 -9.47E-01 -9.42E-01 -8.80E-01 -8.79E-01 -8.75E-01 -4.28E-01
> -4.25E-01
> ene: -4.18E-01 -4.06E-01 -4.00E-01 -3.86E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 47
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.5762E-01 -9.4666E-01 -9.4203E-01 -8.8011E-01 -8.7942E-01 -8.7493E-01
> -4.2796E-01 -4.2549E-01 -4.1770E-01 -4.0564E-01 -3.9959E-01 -3.8640E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 6.26E-03 6.90E-03 9.55E-03 4.01E-03 2.97E-02 3.71E-02 1.71E-02
> 1.58E-01
> res: 1.74E-02 1.40E-01 2.05E-01 1.98E-01
> ene: -9.48E-01 -9.42E-01 -9.38E-01 -8.80E-01 -8.76E-01 -8.73E-01 -4.38E-01
> -4.14E-01
> ene: -4.05E-01 -3.90E-01 -3.88E-01 -3.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.4815E-01 -9.4205E-01 -9.3790E-01 -8.8046E-01 -8.7621E-01 -8.7323E-01
> -4.3832E-01 -4.1395E-01 -4.0453E-01 -3.9015E-01 -3.8806E-01 -3.6531E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 5.45E-03 1.08E-02 1.08E-02 1.75E-03 3.03E-02 1.76E-02 2.65E-02
> 2.61E-02
> res: 7.88E-02 3.02E-02 3.45E-02 3.45E-01
> ene: -9.52E-01 -9.43E-01 -9.39E-01 -8.80E-01 -8.79E-01 -8.76E-01 -4.60E-01
> -4.27E-01
> ene: -4.11E-01 -3.87E-01 -3.82E-01 -3.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 49
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.5198E-01 -9.4254E-01 -9.3866E-01 -8.8007E-01 -8.7896E-01 -8.7600E-01
> -4.6000E-01 -4.2696E-01 -4.1068E-01 -3.8690E-01 -3.8176E-01 -3.7749E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 7.62E-03 8.18E-03 1.25E-02 8.01E-04 9.61E-04 1.26E-03 8.75E-03
> 9.61E-03
> res: 4.81E-02 3.14E-02 1.42E-02 5.00E-02
> ene: -9.44E-01 -9.44E-01 -9.44E-01 -8.84E-01 -8.84E-01 -8.82E-01 -4.60E-01
> -4.44E-01
> ene: -4.40E-01 -4.35E-01 -4.10E-01 -3.82E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 50
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.4360E-01 -9.4359E-01 -9.4356E-01 -8.8376E-01 -8.8366E-01 -8.8210E-01
> -4.6004E-01 -4.4393E-01 -4.3978E-01 -4.3463E-01 -4.1020E-01 -3.8165E-01
>
> ,Min el dens= 6.1122E-05 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 8.7328E-01 el/bohr^3 at reduced coord. 0.0000 0.5000
> 0.9375
> vtorho : exit, residm= 0.3450595489178507
> ETOT 5 -48.970756951577 -8.644E+00 3.451E-01 1.566E+04 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4578415E-01 hartree
> findmin : lambda_predict 2.7382E-01 etotal_predict -4.9562516207E+01
> scfcge: actual 5-1-2 3.4975E-01 -4.897075695158E+01 4.0005E+03
> scfcge: predict 2.7382E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 6
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.12E-04 1.83E-05 6.10E-05 1.24E-04 2.05E-04 4.55E-04 1.58E-04
> 6.41E-04
> res: 4.41E-05 4.47E-05 2.90E-05 4.67E-05
> ene: -9.93E-01 -9.81E-01 -9.81E-01 -7.81E-01 -7.81E-01 -7.81E-01 -4.38E-01
> -4.32E-01
> ene: -4.22E-01 -4.22E-01 -4.22E-01 -4.11E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 51
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9266E-01 -9.8112E-01 -9.8112E-01 -7.8105E-01 -7.8096E-01 -7.8081E-01
> -4.3792E-01 -4.3226E-01 -4.2230E-01 -4.2205E-01 -4.2168E-01 -4.1119E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.23E-03 6.32E-05 4.20E-04 3.91E-04 6.15E-04 1.93E-03 7.02E-04
> 2.10E-04
> res: 1.94E-04 6.75E-04 5.97E-04 1.16E-03
> ene: -9.90E-01 -9.81E-01 -9.77E-01 -7.80E-01 -7.80E-01 -7.80E-01 -4.42E-01
> -4.29E-01
> ene: -4.27E-01 -4.27E-01 -4.26E-01 -4.22E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 52
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9032E-01 -9.8094E-01 -9.7654E-01 -7.8050E-01 -7.8029E-01 -7.7989E-01
> -4.4156E-01 -4.2897E-01 -4.2722E-01 -4.2660E-01 -4.2563E-01 -4.2218E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 3.03E-03 6.13E-05 2.26E-04 4.39E-04 4.40E-04 3.89E-03 1.90E-04
> 6.49E-04
> res: 9.71E-04 2.19E-04 7.18E-03 8.68E-03
> ene: -9.90E-01 -9.81E-01 -9.70E-01 -7.80E-01 -7.80E-01 -7.79E-01 -4.38E-01
> -4.37E-01
> ene: -4.36E-01 -4.32E-01 -4.28E-01 -4.18E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 53
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9007E-01 -9.8078E-01 -9.7009E-01 -7.8011E-01 -7.8007E-01 -7.7898E-01
> -4.3792E-01 -4.3656E-01 -4.3563E-01 -4.3209E-01 -4.2770E-01 -4.1805E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.80E-03 2.52E-04 1.03E-03 6.94E-04 8.45E-04 2.22E-03 7.07E-04
> 2.04E-04
> res: 8.00E-04 1.05E-03 4.97E-04 7.93E-04
> ene: -9.88E-01 -9.77E-01 -9.76E-01 -7.82E-01 -7.80E-01 -7.80E-01 -4.48E-01
> -4.34E-01
> ene: -4.30E-01 -4.26E-01 -4.23E-01 -4.18E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8762E-01 -9.7750E-01 -9.7604E-01 -7.8155E-01 -7.7990E-01 -7.7956E-01
> -4.4804E-01 -4.3445E-01 -4.3031E-01 -4.2640E-01 -4.2340E-01 -4.1828E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.57E-03 3.84E-04 2.61E-03 8.17E-04 1.33E-03 2.28E-03 4.62E-04
> 1.11E-03
> res: 1.16E-03 8.88E-04 1.35E-03 6.20E-04
> ene: -9.86E-01 -9.77E-01 -9.70E-01 -7.81E-01 -7.81E-01 -7.80E-01 -4.81E-01
> -4.52E-01
> ene: -4.38E-01 -4.34E-01 -4.28E-01 -4.15E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 55
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8647E-01 -9.7690E-01 -9.6997E-01 -7.8106E-01 -7.8062E-01 -7.7950E-01
> -4.8071E-01 -4.5187E-01 -4.3818E-01 -4.3385E-01 -4.2763E-01 -4.1531E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.63E-04 2.11E-03 4.68E-03 5.34E-04 2.19E-03 4.27E-03 1.43E-03
> 1.20E-03
> res: 3.32E-04 5.42E-04 1.44E-03 1.25E-03
> ene: -9.85E-01 -9.71E-01 -9.71E-01 -7.82E-01 -7.82E-01 -7.79E-01 -4.82E-01
> -4.66E-01
> ene: -4.38E-01 -4.37E-01 -4.25E-01 -4.11E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8475E-01 -9.7070E-01 -9.7052E-01 -7.8193E-01 -7.8168E-01 -7.7913E-01
> -4.8201E-01 -4.6609E-01 -4.3778E-01 -4.3679E-01 -4.2497E-01 -4.1124E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.17E-03 1.32E-03 1.86E-03 6.89E-04 1.09E-03 1.37E-03 6.20E-04
> 9.18E-04
> res: 2.68E-03 1.11E-03 1.29E-03 4.75E-04
> ene: -9.83E-01 -9.76E-01 -9.75E-01 -7.82E-01 -7.82E-01 -7.79E-01 -4.56E-01
> -4.55E-01
> ene: -4.52E-01 -4.41E-01 -4.40E-01 -4.15E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 57
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8250E-01 -9.7556E-01 -9.7535E-01 -7.8207E-01 -7.8200E-01 -7.7918E-01
> -4.5551E-01 -4.5452E-01 -4.5232E-01 -4.4075E-01 -4.4048E-01 -4.1524E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.30E-04 3.63E-03 2.99E-03 4.22E-04 1.55E-03 2.86E-03 2.10E-04
> 2.27E-03
> res: 1.01E-03 5.04E-04 2.83E-03 2.01E-03
> ene: -9.80E-01 -9.75E-01 -9.70E-01 -7.83E-01 -7.82E-01 -7.81E-01 -4.56E-01
> -4.55E-01
> ene: -4.51E-01 -4.41E-01 -4.16E-01 -4.16E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 58
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8007E-01 -9.7539E-01 -9.7012E-01 -7.8259E-01 -7.8219E-01 -7.8063E-01
> -4.5645E-01 -4.5523E-01 -4.5096E-01 -4.4127E-01 -4.1614E-01 -4.1554E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.16E-04 1.24E-03 1.55E-03 1.07E-03 1.34E-03 2.80E-03 2.47E-04
> 5.87E-04
> res: 7.06E-04 4.47E-04 1.00E-03 7.22E-04
> ene: -9.77E-01 -9.70E-01 -9.70E-01 -7.84E-01 -7.83E-01 -7.82E-01 -4.81E-01
> -4.56E-01
> ene: -4.48E-01 -4.18E-01 -4.15E-01 -4.09E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 59
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.7747E-01 -9.7023E-01 -9.7014E-01 -7.8364E-01 -7.8313E-01 -7.8186E-01
> -4.8101E-01 -4.5581E-01 -4.4762E-01 -4.1807E-01 -4.1463E-01 -4.0851E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 6.90E-05 8.81E-05 9.14E-05 2.15E-04 2.18E-04 1.25E-03 3.40E-04
> 2.24E-03
> res: 2.46E-04 3.06E-03 1.16E-02 1.11E-04
> ene: -9.70E-01 -9.70E-01 -9.70E-01 -7.85E-01 -7.85E-01 -7.85E-01 -4.81E-01
> -4.70E-01
> ene: -4.55E-01 -4.52E-01 -4.50E-01 -4.08E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 60
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.6976E-01 -9.6976E-01 -9.6976E-01 -7.8528E-01 -7.8526E-01 -7.8495E-01
> -4.8148E-01 -4.6986E-01 -4.5502E-01 -4.5232E-01 -4.4980E-01 -4.0830E-01
>
> ,Min el dens= 2.7249E-05 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 9.4673E-01 el/bohr^3 at reduced coord. 0.0000 0.5000
> 0.9375
> vtorho : exit, residm= 1.1572838751452541E-002
> ETOT 6 -49.269991647970 -2.992E-01 1.157E-02 1.132E+04 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.3931612E-01 hartree
> findmin : lambda_predict 2.5139E-01 etotal_predict -4.9276438628E+01
> scfcge: actual 6-1-3 2.7382E-01 -4.926999164797E+01 2.8450E+03
> scfcge: predict 2.5139E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 6-2-0 0.0000E+00 -4.926999164797E+01 2.8450E+03
>
> ITER STEP NUMBER 7
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.47E-05 1.20E-05 1.13E-05 1.84E-04 1.29E-04 1.49E-04 2.43E-04
> 3.37E-04
> res: 2.93E-06 3.69E-05 3.05E-05 1.95E-04
> ene: -9.99E-01 -9.88E-01 -9.88E-01 -6.68E-01 -6.68E-01 -6.68E-01 -4.49E-01
> -4.47E-01
> ene: -4.23E-01 -4.23E-01 -4.23E-01 -4.17E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 61
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9932E-01 -9.8820E-01 -9.8820E-01 -6.6784E-01 -6.6782E-01 -6.6779E-01
> -4.4860E-01 -4.4707E-01 -4.2342E-01 -4.2318E-01 -4.2294E-01 -4.1745E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.96E-04 1.29E-05 3.97E-05 3.42E-04 4.30E-04 5.12E-04 6.40E-03
> 3.72E-03
> res: 3.70E-04 4.98E-05 1.85E-04 2.07E-03
> ene: -9.97E-01 -9.88E-01 -9.83E-01 -6.67E-01 -6.67E-01 -6.67E-01 -4.62E-01
> -4.43E-01
> ene: -4.33E-01 -4.28E-01 -4.27E-01 -4.25E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 62
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9708E-01 -9.8804E-01 -9.8305E-01 -6.6708E-01 -6.6693E-01 -6.6691E-01
> -4.6191E-01 -4.4335E-01 -4.3317E-01 -4.2788E-01 -4.2725E-01 -4.2493E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 3.41E-04 6.36E-06 1.49E-05 1.25E-04 3.40E-04 3.46E-04 1.49E-04
> 5.08E-06
> res: 3.98E-04 6.75E-04 6.93E-06 1.17E-04
> ene: -9.96E-01 -9.88E-01 -9.76E-01 -6.66E-01 -6.66E-01 -6.66E-01 -4.48E-01
> -4.43E-01
> ene: -4.37E-01 -4.34E-01 -4.28E-01 -4.24E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 63
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9638E-01 -9.8788E-01 -9.7589E-01 -6.6642E-01 -6.6621E-01 -6.6619E-01
> -4.4847E-01 -4.4313E-01 -4.3718E-01 -4.3442E-01 -4.2796E-01 -4.2435E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.55E-04 4.20E-05 8.39E-05 2.34E-04 2.44E-04 2.43E-04 1.15E-03
> 6.79E-03
> res: 1.90E-05 5.15E-04 1.43E-04 3.57E-02
> ene: -9.94E-01 -9.84E-01 -9.82E-01 -6.69E-01 -6.66E-01 -6.66E-01 -4.62E-01
> -4.46E-01
> ene: -4.40E-01 -4.32E-01 -4.28E-01 -4.23E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 64
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9407E-01 -9.8410E-01 -9.8234E-01 -6.6875E-01 -6.6632E-01 -6.6609E-01
> -4.6160E-01 -4.4645E-01 -4.3992E-01 -4.3178E-01 -4.2812E-01 -4.2337E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.02E-04 7.18E-05 2.75E-04 1.74E-04 2.09E-04 5.27E-05 2.36E-04
> 4.13E-04
> res: 9.83E-04 5.31E-03 1.48E-04 2.77E-04
> ene: -9.93E-01 -9.83E-01 -9.76E-01 -6.68E-01 -6.68E-01 -6.65E-01 -5.03E-01
> -4.56E-01
> ene: -4.49E-01 -4.40E-01 -4.28E-01 -4.16E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 65
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9301E-01 -9.8329E-01 -9.7598E-01 -6.6821E-01 -6.6808E-01 -6.6528E-01
> -5.0269E-01 -4.5626E-01 -4.4948E-01 -4.3992E-01 -4.2750E-01 -4.1620E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.08E-05 1.47E-04 2.25E-04 2.78E-04 9.19E-04 2.94E-05 1.47E-05
> 1.59E-05
> res: 1.68E-05 1.05E-04 2.77E-04 9.34E-02
> ene: -9.92E-01 -9.76E-01 -9.76E-01 -6.70E-01 -6.70E-01 -6.64E-01 -5.03E-01
> -4.69E-01
> ene: -4.55E-01 -4.40E-01 -4.38E-01 -4.24E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 66
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.9169E-01 -9.7612E-01 -9.7610E-01 -6.6987E-01 -6.6978E-01 -6.6430E-01
> -5.0275E-01 -4.6911E-01 -4.5511E-01 -4.3969E-01 -4.3827E-01 -4.2370E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.08E-04 1.15E-04 2.45E-04 2.96E-04 3.60E-04 1.46E-04 5.14E-04
> 1.32E-03
> res: 2.87E-03 1.53E-04 1.65E-04 2.91E-06
> ene: -9.88E-01 -9.82E-01 -9.82E-01 -6.70E-01 -6.70E-01 -6.65E-01 -4.74E-01
> -4.73E-01
> ene: -4.59E-01 -4.41E-01 -4.41E-01 -4.16E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 67
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8839E-01 -9.8211E-01 -9.8209E-01 -6.6961E-01 -6.6958E-01 -6.6533E-01
> -4.7434E-01 -4.7271E-01 -4.5935E-01 -4.4137E-01 -4.4133E-01 -4.1600E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.78E-04 2.57E-05 1.73E-04 9.61E-04 3.19E-04 1.56E-04 1.50E-03
> 7.45E-05
> res: 4.26E-03 1.24E-02 1.32E-03 3.57E-04
> ene: -9.86E-01 -9.82E-01 -9.76E-01 -6.70E-01 -6.70E-01 -6.67E-01 -4.76E-01
> -4.72E-01
> ene: -4.62E-01 -4.57E-01 -4.19E-01 -4.15E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 68
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8634E-01 -9.8191E-01 -9.7590E-01 -6.7033E-01 -6.7001E-01 -6.6724E-01
> -4.7583E-01 -4.7186E-01 -4.6215E-01 -4.5700E-01 -4.1933E-01 -4.1509E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.85E-05 7.62E-05 1.38E-04 2.96E-04 1.29E-03 8.31E-04 1.76E-05
> 9.97E-04
> res: 3.18E-04 5.72E-03 2.33E-04 3.30E-04
> ene: -9.84E-01 -9.76E-01 -9.76E-01 -6.72E-01 -6.72E-01 -6.69E-01 -5.04E-01
> -4.78E-01
> ene: -4.48E-01 -4.32E-01 -4.16E-01 -4.09E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 69
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.8389E-01 -9.7584E-01 -9.7583E-01 -6.7229E-01 -6.7201E-01 -6.6939E-01
> -5.0406E-01 -4.7824E-01 -4.4821E-01 -4.3209E-01 -4.1619E-01 -4.0869E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 8.38E-06 9.56E-06 8.85E-06 3.45E-04 3.38E-04 1.21E-03 2.74E-05
> 6.77E-03
> res: 5.08E-03 1.40E-03 2.00E-03 4.06E-04
> ene: -9.76E-01 -9.76E-01 -9.76E-01 -6.75E-01 -6.75E-01 -6.74E-01 -5.02E-01
> -4.99E-01
> ene: -4.91E-01 -4.52E-01 -4.51E-01 -4.10E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 70
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -9.7556E-01 -9.7556E-01 -9.7556E-01 -6.7463E-01 -6.7462E-01 -6.7438E-01
> -5.0160E-01 -4.9860E-01 -4.9058E-01 -4.5209E-01 -4.5143E-01 -4.1001E-01
>
> ,Min el dens= 2.4312E-05 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 9.1760E-01 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 9.3422110275005410E-002
> ETOT 7 -49.463695371250 -1.937E-01 9.342E-02 4.463E+03 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4189317E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 7-2-off 4.3781E-01 -4.946369537125E+01 1.1255E+03,
> end=2
>
> ITER STEP NUMBER 8
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.83E-05 1.14E-05 1.20E-05 1.93E-03 5.88E-03 8.77E-03 9.60E-04
> 5.15E-04
> res: 9.43E-05 7.92E-06 3.76E-05 2.73E-03
> ene: -1.07E+00 -1.06E+00 -1.06E+00 -5.59E-01 -5.58E-01 -5.55E-01 -5.19E-01
> -5.18E-01
> ene: -4.95E-01 -4.92E-01 -4.92E-01 -4.86E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 71
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0724E+00 -1.0631E+00 -1.0631E+00 -5.5878E-01 -5.5812E-01 -5.5457E-01
> -5.1914E-01 -5.1757E-01 -4.9491E-01 -4.9219E-01 -4.9177E-01 -4.8578E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.77E-04 1.21E-05 3.56E-05 1.37E-03 2.34E-03 4.75E-03 1.10E-03
> 6.68E-04
> res: 1.80E-03 1.78E-04 2.41E-04 7.61E-05
> ene: -1.07E+00 -1.06E+00 -1.06E+00 -5.58E-01 -5.54E-01 -5.51E-01 -5.39E-01
> -5.19E-01
> ene: -5.06E-01 -4.94E-01 -4.93E-01 -4.91E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0703E+00 -1.0630E+00 -1.0579E+00 -5.5776E-01 -5.5395E-01 -5.5086E-01
> -5.3891E-01 -5.1865E-01 -5.0595E-01 -4.9408E-01 -4.9324E-01 -4.9143E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 3.15E-04 1.32E-05 2.07E-05 5.43E-04 8.15E-04 2.83E-03 1.18E-04
> 2.06E-03
> res: 2.12E-05 2.21E-03 7.82E-06 1.15E-04
> ene: -1.07E+00 -1.06E+00 -1.05E+00 -5.50E-01 -5.48E-01 -5.44E-01 -5.26E-01
> -5.16E-01
> ene: -5.03E-01 -4.95E-01 -4.94E-01 -4.94E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 73
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0696E+00 -1.0629E+00 -1.0508E+00 -5.5023E-01 -5.4770E-01 -5.4387E-01
> -5.2595E-01 -5.1571E-01 -5.0286E-01 -4.9529E-01 -4.9444E-01 -4.9370E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.59E-04 3.82E-05 9.11E-05 1.75E-03 6.13E-04 6.91E-04 1.42E-03
> 1.71E-03
> res: 1.56E-03 4.63E-05 5.21E-04 5.40E-04
> ene: -1.07E+00 -1.06E+00 -1.06E+00 -5.63E-01 -5.52E-01 -5.49E-01 -5.46E-01
> -5.42E-01
> ene: -5.06E-01 -4.99E-01 -4.88E-01 -4.82E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 74
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0677E+00 -1.0589E+00 -1.0572E+00 -5.6265E-01 -5.5205E-01 -5.4888E-01
> -5.4603E-01 -5.4179E-01 -5.0635E-01 -4.9904E-01 -4.8797E-01 -4.8245E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.80E-04 9.20E-05 1.20E-04 1.04E-03 2.35E-03 1.94E-03 1.72E-04
> 5.29E-04
> res: 2.80E-03 9.77E-04 4.38E-04 2.78E-04
> ene: -1.07E+00 -1.06E+00 -1.05E+00 -5.82E-01 -5.53E-01 -5.50E-01 -5.44E-01
> -5.33E-01
> ene: -5.19E-01 -5.13E-01 -4.89E-01 -4.83E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 75
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0669E+00 -1.0581E+00 -1.0508E+00 -5.8187E-01 -5.5342E-01 -5.4976E-01
> -5.4362E-01 -5.3253E-01 -5.1865E-01 -5.1280E-01 -4.8863E-01 -4.8316E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.26E-05 1.79E-04 1.84E-04 8.16E-04 4.65E-03 7.89E-06 1.33E-05
> 8.32E-05
> res: 3.47E-03 4.27E-05 3.11E-04 7.58E-04
> ene: -1.07E+00 -1.05E+00 -1.05E+00 -5.81E-01 -5.80E-01 -5.57E-01 -5.55E-01
> -5.38E-01
> ene: -5.30E-01 -5.05E-01 -5.04E-01 -4.80E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 76
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0660E+00 -1.0508E+00 -1.0508E+00 -5.8134E-01 -5.7985E-01 -5.5749E-01
> -5.5475E-01 -5.3763E-01 -5.3041E-01 -5.0546E-01 -5.0408E-01 -4.8027E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.65E-04 6.78E-05 7.69E-05 1.49E-03 1.62E-03 2.45E-04 4.41E-04
> 6.18E-04
> res: 1.44E-03 7.12E-04 6.63E-04 5.75E-06
> ene: -1.06E+00 -1.06E+00 -1.06E+00 -5.64E-01 -5.64E-01 -5.50E-01 -5.50E-01
> -5.41E-01
> ene: -5.27E-01 -4.94E-01 -4.92E-01 -4.86E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 77
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0621E+00 -1.0571E+00 -1.0571E+00 -5.6386E-01 -5.6371E-01 -5.5042E-01
> -5.4956E-01 -5.4080E-01 -5.2724E-01 -4.9377E-01 -4.9201E-01 -4.8579E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.98E-04 2.21E-05 1.10E-04 6.12E-03 6.37E-03 4.73E-04 4.17E-03
> 3.41E-04
> res: 2.20E-03 3.38E-04 7.36E-04 2.08E-04
> ene: -1.06E+00 -1.06E+00 -1.05E+00 -5.66E-01 -5.62E-01 -5.58E-01 -5.53E-01
> -5.52E-01
> ene: -5.49E-01 -5.12E-01 -4.86E-01 -4.82E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 78
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0604E+00 -1.0569E+00 -1.0508E+00 -5.6634E-01 -5.6248E-01 -5.5762E-01
> -5.5321E-01 -5.5231E-01 -5.4909E-01 -5.1247E-01 -4.8650E-01 -4.8232E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.11E-05 9.01E-05 1.09E-04 1.25E-03 3.22E-03 7.14E-03 2.37E-05
> 6.98E-04
> res: 1.69E-03 3.33E-03 1.18E-03 6.59E-04
> ene: -1.06E+00 -1.05E+00 -1.05E+00 -5.83E-01 -5.69E-01 -5.67E-01 -5.61E-01
> -5.58E-01
> ene: -5.09E-01 -4.93E-01 -4.86E-01 -4.81E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 79
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0586E+00 -1.0507E+00 -1.0507E+00 -5.8257E-01 -5.6917E-01 -5.6669E-01
> -5.6071E-01 -5.5843E-01 -5.0944E-01 -4.9280E-01 -4.8598E-01 -4.8068E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.20E-05 1.19E-05 1.42E-05 1.52E-03 1.51E-03 1.35E-02 1.37E-04
> 7.30E-04
> res: 4.56E-03 1.56E-03 1.61E-03 8.89E-04
> ene: -1.05E+00 -1.05E+00 -1.05E+00 -5.81E-01 -5.78E-01 -5.78E-01 -5.78E-01
> -5.77E-01
> ene: -5.73E-01 -4.87E-01 -4.87E-01 -4.80E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 80
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0506E+00 -1.0506E+00 -1.0506E+00 -5.8125E-01 -5.7807E-01 -5.7783E-01
> -5.7768E-01 -5.7656E-01 -5.7261E-01 -4.8676E-01 -4.8667E-01 -4.8011E-01
>
> ,Min el dens= 8.6591E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0677E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.3457635045029906E-002
> ETOT 8 -49.541211222010 -7.752E-02 1.346E-02 6.639E+02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4032061E-01 hartree
> findmin : lambda_predict 6.3609E-01 etotal_predict -4.9551106601E+01
> scfcge: actual 8-2-1 7.6381E-01 -4.954121122201E+01 3.2063E+02
> scfcge: predict 6.3609E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 9
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 8.53E-07 7.64E-07 8.58E-07 8.02E-04 8.05E-04 3.53E-04 5.35E-04
> 4.99E-04
> res: 1.00E-03 9.31E-07 2.08E-05 9.16E-04
> ene: -1.06E+00 -1.05E+00 -1.05E+00 -5.85E-01 -5.85E-01 -5.85E-01 -5.06E-01
> -5.06E-01
> ene: -4.85E-01 -4.78E-01 -4.78E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 81
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0567E+00 -1.0471E+00 -1.0471E+00 -5.8548E-01 -5.8521E-01 -5.8491E-01
> -5.0619E-01 -5.0578E-01 -4.8464E-01 -4.7820E-01 -4.7802E-01 -4.7674E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.32E-05 9.54E-07 2.46E-06 1.14E-03 6.09E-04 3.84E-04 1.59E-03
> 7.43E-04
> res: 1.47E-03 6.43E-05 9.00E-05 3.21E-04
> ene: -1.05E+00 -1.05E+00 -1.04E+00 -5.83E-01 -5.83E-01 -5.83E-01 -5.30E-01
> -5.05E-01
> ene: -4.95E-01 -4.81E-01 -4.81E-01 -4.80E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 82
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0546E+00 -1.0470E+00 -1.0420E+00 -5.8323E-01 -5.8303E-01 -5.8295E-01
> -5.2994E-01 -5.0549E-01 -4.9534E-01 -4.8117E-01 -4.8066E-01 -4.7988E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.25E-05 9.51E-07 8.49E-07 7.27E-04 4.45E-04 1.42E-04 4.05E-05
> 8.01E-04
> res: 3.01E-06 1.74E-05 6.94E-03 2.02E-04
> ene: -1.05E+00 -1.05E+00 -1.04E+00 -5.81E-01 -5.81E-01 -5.79E-01 -5.08E-01
> -5.06E-01
> ene: -5.00E-01 -4.89E-01 -4.82E-01 -4.80E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 83
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0539E+00 -1.0469E+00 -1.0351E+00 -5.8077E-01 -5.8050E-01 -5.7946E-01
> -5.0842E-01 -5.0553E-01 -5.0007E-01 -4.8938E-01 -4.8153E-01 -4.7975E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 5.79E-06 1.95E-06 4.26E-06 7.48E-04 1.19E-03 4.75E-04 7.99E-04
> 2.06E-03
> res: 3.89E-04 3.01E-06 4.40E-04 4.16E-04
> ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.86E-01 -5.81E-01 -5.80E-01 -5.35E-01
> -5.32E-01
> ene: -4.97E-01 -4.85E-01 -4.79E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0519E+00 -1.0430E+00 -1.0413E+00 -5.8646E-01 -5.8067E-01 -5.8043E-01
> -5.3481E-01 -5.3177E-01 -4.9699E-01 -4.8520E-01 -4.7941E-01 -4.7424E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.03E-05 4.74E-06 8.50E-06 2.02E-04 4.54E-04 7.24E-04 5.91E-04
> 4.00E-03
> res: 3.08E-04 1.47E-03 2.31E-04 4.73E-04
> ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.84E-01 -5.84E-01 -5.77E-01 -5.61E-01
> -5.27E-01
> ene: -5.06E-01 -5.01E-01 -4.78E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 85
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0511E+00 -1.0422E+00 -1.0351E+00 -5.8438E-01 -5.8421E-01 -5.7737E-01
> -5.6096E-01 -5.2702E-01 -5.0604E-01 -5.0083E-01 -4.7835E-01 -4.7200E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.03E-06 6.48E-06 1.61E-05 7.42E-04 3.03E-05 4.41E-04 2.30E-04
> 7.82E-07
> res: 1.62E-06 3.03E-07 1.01E-04 5.51E-04
> ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.87E-01 -5.87E-01 -5.75E-01 -5.63E-01
> -5.61E-01
> ene: -5.17E-01 -4.92E-01 -4.91E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 86
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0502E+00 -1.0351E+00 -1.0351E+00 -5.8722E-01 -5.8699E-01 -5.7489E-01
> -5.6323E-01 -5.6125E-01 -5.1721E-01 -4.9174E-01 -4.9096E-01 -4.7374E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 5.13E-06 3.09E-06 4.21E-06 7.86E-04 8.62E-04 5.59E-04 6.59E-04
> 8.75E-05
> res: 2.10E-03 4.89E-04 5.45E-04 2.23E-05
> ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.88E-01 -5.88E-01 -5.77E-01 -5.35E-01
> -5.35E-01
> ene: -5.17E-01 -4.88E-01 -4.87E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 87
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0464E+00 -1.0412E+00 -1.0412E+00 -5.8841E-01 -5.8835E-01 -5.7735E-01
> -5.3514E-01 -5.3483E-01 -5.1705E-01 -4.8794E-01 -4.8726E-01 -4.7180E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 3.01E-05 1.25E-06 5.87E-06 3.09E-03 7.99E-04 1.96E-03 4.10E-04
> 5.53E-04
> res: 6.66E-04 4.10E-04 1.62E-03 2.00E-04
> ene: -1.04E+00 -1.04E+00 -1.04E+00 -5.90E-01 -5.88E-01 -5.82E-01 -5.55E-01
> -5.35E-01
> ene: -5.33E-01 -5.04E-01 -4.78E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 88
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0447E+00 -1.0410E+00 -1.0350E+00 -5.9003E-01 -5.8845E-01 -5.8220E-01
> -5.5540E-01 -5.3516E-01 -5.3313E-01 -5.0425E-01 -4.7765E-01 -4.7026E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.45E-06 4.24E-06 5.45E-06 1.39E-05 6.60E-04 7.08E-04 3.05E-03
> 5.49E-04
> res: 2.15E-02 5.54E-04 1.56E-03 8.41E-04
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.94E-01 -5.92E-01 -5.88E-01 -5.63E-01
> -5.54E-01
> ene: -5.22E-01 -4.89E-01 -4.77E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 89
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0427E+00 -1.0349E+00 -1.0349E+00 -5.9352E-01 -5.9156E-01 -5.8845E-01
> -5.6337E-01 -5.5363E-01 -5.2166E-01 -4.8900E-01 -4.7656E-01 -4.6939E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 4.85E-07 4.56E-07 6.13E-07 7.07E-04 8.58E-04 6.96E-04 1.01E-03
> 1.63E-03
> res: 1.02E-03 6.31E-04 6.40E-04 1.29E-03
> ene: -1.03E+00 -1.03E+00 -1.03E+00 -5.99E-01 -5.99E-01 -5.99E-01 -5.63E-01
> -5.61E-01
> ene: -5.59E-01 -4.89E-01 -4.89E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 90
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0348E+00 -1.0348E+00 -5.9916E-01 -5.9913E-01 -5.9873E-01
> -5.6303E-01 -5.6141E-01 -5.5930E-01 -4.8887E-01 -4.8864E-01 -4.6912E-01
>
> ,Min el dens= 6.9404E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.1177E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.1503309971337620E-002
> ETOT 9 -49.591493895296 -5.028E-02 2.150E-02 9.436E+02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4021612E-01 hartree
> findmin : lambda_predict 6.4660E-01 etotal_predict -4.9591666216E+01
> scfcge: actual 9-2-2 6.3609E-01 -4.959149389530E+01 3.0545E+02
> scfcge: predict 6.4660E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 9-3-0 0.0000E+00 -4.959149389530E+01 3.0545E+02
>
> ITER STEP NUMBER 10
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.61E-05 7.13E-06 7.33E-06 7.49E-06 3.18E-05 1.55E-04 4.54E-05
> 7.09E-05
> res: 1.20E-03 7.28E-06 8.18E-06 1.55E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.65E-01 -5.65E-01 -5.65E-01 -4.76E-01
> -4.76E-01
> ene: -4.61E-01 -4.59E-01 -4.58E-01 -4.56E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 91
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0336E+00 -1.0233E+00 -1.0233E+00 -5.6547E-01 -5.6538E-01 -5.6531E-01
> -4.7648E-01 -4.7586E-01 -4.6073E-01 -4.5874E-01 -4.5847E-01 -4.5635E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.84E-05 1.14E-05 2.65E-05 1.95E-05 3.25E-05 3.92E-05 7.41E-04
> 1.43E-04
> res: 6.60E-04 2.72E-05 4.83E-05 5.03E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.63E-01 -5.63E-01 -5.63E-01 -5.04E-01
> -4.77E-01
> ene: -4.71E-01 -4.62E-01 -4.62E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 92
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0314E+00 -1.0232E+00 -1.0179E+00 -5.6307E-01 -5.6302E-01 -5.6288E-01
> -5.0380E-01 -4.7693E-01 -4.7119E-01 -4.6214E-01 -4.6177E-01 -4.6054E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 3.05E-05 1.30E-05 2.55E-05 8.95E-06 2.18E-04 2.95E-04 1.24E-04
> 4.75E-03
> res: 4.45E-03 8.48E-06 1.30E-05 2.48E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.60E-01 -5.60E-01 -5.60E-01 -5.07E-01
> -4.81E-01
> ene: -4.79E-01 -4.71E-01 -4.62E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 93
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0306E+00 -1.0230E+00 -1.0104E+00 -5.6050E-01 -5.6049E-01 -5.5971E-01
> -5.0680E-01 -4.8058E-01 -4.7852E-01 -4.7102E-01 -4.6242E-01 -4.5814E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.94E-05 2.73E-05 2.09E-05 8.19E-06 5.12E-05 7.60E-05 5.02E-05
> 1.91E-04
> res: 4.47E-05 3.49E-05 5.27E-04 4.90E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.66E-01 -5.60E-01 -5.60E-01 -5.08E-01
> -5.06E-01
> ene: -4.79E-01 -4.67E-01 -4.61E-01 -4.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 94
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0285E+00 -1.0189E+00 -1.0171E+00 -5.6631E-01 -5.6033E-01 -5.6026E-01
> -5.0785E-01 -5.0613E-01 -4.7923E-01 -4.6691E-01 -4.6052E-01 -4.5426E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.83E-05 2.36E-05 2.62E-05 3.78E-05 8.91E-06 9.43E-05 3.97E-05
> 9.98E-04
> res: 1.72E-04 1.31E-04 3.78E-05 3.74E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.64E-01 -5.64E-01 -5.57E-01 -5.37E-01
> -5.04E-01
> ene: -4.90E-01 -4.79E-01 -4.59E-01 -4.53E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 95
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0275E+00 -1.0180E+00 -1.0104E+00 -5.6401E-01 -5.6392E-01 -5.5720E-01
> -5.3684E-01 -5.0445E-01 -4.8993E-01 -4.7891E-01 -4.5879E-01 -4.5295E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.60E-05 2.05E-05 2.32E-05 7.07E-06 3.76E-05 2.45E-07 7.41E-05
> 2.72E-05
> res: 1.60E-05 2.61E-05 1.39E-04 1.10E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.67E-01 -5.67E-01 -5.54E-01 -5.40E-01
> -5.36E-01
> ene: -5.02E-01 -4.74E-01 -4.74E-01 -4.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 96
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0265E+00 -1.0104E+00 -1.0104E+00 -5.6700E-01 -5.6695E-01 -5.5380E-01
> -5.3981E-01 -5.3631E-01 -5.0229E-01 -4.7447E-01 -4.7374E-01 -4.5390E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.95E-05 2.00E-05 1.93E-05 1.14E-05 1.52E-05 2.93E-05 5.99E-05
> 9.51E-05
> res: 9.42E-04 5.83E-05 9.64E-05 7.15E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.69E-01 -5.69E-01 -5.56E-01 -5.08E-01
> -5.08E-01
> ene: -5.00E-01 -4.70E-01 -4.69E-01 -4.52E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 97
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0226E+00 -1.0169E+00 -1.0169E+00 -5.6870E-01 -5.6869E-01 -5.5638E-01
> -5.0845E-01 -5.0832E-01 -5.0005E-01 -4.6979E-01 -4.6914E-01 -4.5185E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.98E-05 1.77E-05 2.05E-05 4.42E-05 7.90E-05 1.15E-05 1.61E-03
> 9.12E-05
> res: 8.77E-05 2.76E-05 7.35E-04 1.84E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.71E-01 -5.69E-01 -5.62E-01 -5.35E-01
> -5.09E-01
> ene: -5.06E-01 -4.88E-01 -4.60E-01 -4.50E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 98
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0207E+00 -1.0168E+00 -1.0104E+00 -5.7105E-01 -5.6925E-01 -5.6182E-01
> -5.3542E-01 -5.0869E-01 -5.0552E-01 -4.8791E-01 -4.6044E-01 -4.5026E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.59E-05 1.94E-05 1.92E-05 1.62E-05 4.51E-04 1.49E-04 9.31E-06
> 5.90E-04
> res: 8.17E-04 5.26E-05 6.05E-04 7.39E-04
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.74E-01 -5.74E-01 -5.70E-01 -5.40E-01
> -5.34E-01
> ene: -5.05E-01 -4.71E-01 -4.61E-01 -4.51E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 99
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0186E+00 -1.0103E+00 -1.0103E+00 -5.7429E-01 -5.7375E-01 -5.6965E-01
> -5.3976E-01 -5.3415E-01 -5.0467E-01 -4.7133E-01 -4.6050E-01 -4.5102E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.72E-05 1.72E-05 1.72E-05 1.89E-05 2.81E-05 4.90E-05 4.73E-05
> 4.63E-04
> res: 3.69E-05 2.85E-05 4.71E-05 7.91E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.81E-01 -5.81E-01 -5.81E-01 -5.40E-01
> -5.39E-01
> ene: -5.34E-01 -4.71E-01 -4.71E-01 -4.52E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 100
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0101E+00 -1.0101E+00 -1.0101E+00 -5.8065E-01 -5.8064E-01 -5.8059E-01
> -5.3963E-01 -5.3903E-01 -5.3356E-01 -4.7072E-01 -4.7050E-01 -4.5177E-01
>
> ,Min el dens= 3.7238E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.7487456719174032E-003
> ETOT 10 -49.630078001110 -3.858E-02 4.749E-03 3.808E+02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4255138E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 10-3-off 4.9586E-01 -4.963007800111E+01 9.9919E+01,
> end=2
>
> ITER STEP NUMBER 11
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.08E-05 8.05E-06 7.44E-06 3.32E-04 9.09E-05 1.03E-04 3.61E-05
> 1.81E-04
> res: 5.07E-04 9.07E-07 2.60E-05 2.06E-03
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.45E-01 -5.45E-01 -5.45E-01 -4.67E-01
> -4.67E-01
> ene: -4.56E-01 -4.55E-01 -4.54E-01 -4.53E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 101
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0282E+00 -1.0177E+00 -1.0177E+00 -5.4455E-01 -5.4454E-01 -5.4452E-01
> -4.6711E-01 -4.6664E-01 -4.5601E-01 -4.5480E-01 -4.5450E-01 -4.5289E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.03E-05 7.38E-06 1.12E-05 1.34E-04 9.81E-05 4.18E-04 9.08E-04
> 2.47E-04
> res: 3.87E-04 2.68E-05 7.70E-05 6.00E-06
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.42E-01 -5.42E-01 -5.41E-01 -4.98E-01
> -4.69E-01
> ene: -4.65E-01 -4.58E-01 -4.57E-01 -4.57E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 102
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0259E+00 -1.0176E+00 -1.0120E+00 -5.4159E-01 -5.4156E-01 -5.4137E-01
> -4.9796E-01 -4.6887E-01 -4.6494E-01 -4.5786E-01 -4.5739E-01 -4.5652E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 8.81E-06 7.70E-06 1.12E-05 4.66E-04 2.34E-04 2.62E-04 5.14E-03
> 5.39E-05
> res: 2.45E-04 3.33E-06 2.12E-06 1.97E-04
> ene: -1.03E+00 -1.02E+00 -1.00E+00 -5.40E-01 -5.38E-01 -5.38E-01 -5.14E-01
> -4.74E-01
> ene: -4.73E-01 -4.68E-01 -4.59E-01 -4.52E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 103
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0251E+00 -1.0174E+00 -1.0042E+00 -5.3958E-01 -5.3816E-01 -5.3813E-01
> -5.1435E-01 -4.7423E-01 -4.7279E-01 -4.6753E-01 -4.5854E-01 -4.5219E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 9.16E-06 1.02E-05 1.06E-05 1.48E-04 7.60E-05 2.21E-04 4.50E-05
> 9.53E-05
> res: 4.12E-05 1.59E-05 1.34E-03 3.36E-04
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.45E-01 -5.38E-01 -5.38E-01 -5.01E-01
> -5.00E-01
> ene: -4.75E-01 -4.64E-01 -4.57E-01 -4.49E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 104
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0229E+00 -1.0131E+00 -1.0112E+00 -5.4519E-01 -5.3809E-01 -5.3800E-01
> -5.0145E-01 -4.9983E-01 -4.7510E-01 -4.6372E-01 -4.5681E-01 -4.4867E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 8.40E-06 9.29E-06 1.06E-05 1.20E-04 1.04E-04 4.83E-05 3.58E-05
> 5.42E-04
> res: 2.59E-04 1.14E-05 1.73E-04 4.65E-04
> ene: -1.02E+00 -1.01E+00 -1.00E+00 -5.44E-01 -5.42E-01 -5.34E-01 -5.30E-01
> -5.00E-01
> ene: -4.88E-01 -4.74E-01 -4.53E-01 -4.49E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 105
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0220E+00 -1.0122E+00 -1.0042E+00 -5.4360E-01 -5.4214E-01 -5.3400E-01
> -5.3041E-01 -4.9997E-01 -4.8784E-01 -4.7355E-01 -4.5344E-01 -4.4925E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 7.78E-06 7.62E-06 9.54E-06 5.69E-05 1.20E-04 3.79E-07 1.11E-05
> 1.02E-05
> res: 8.51E-06 1.26E-05 1.75E-04 2.63E-04
> ene: -1.02E+00 -1.00E+00 -1.00E+00 -5.45E-01 -5.45E-01 -5.37E-01 -5.32E-01
> -5.29E-01
> ene: -5.01E-01 -4.72E-01 -4.71E-01 -4.47E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 106
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0210E+00 -1.0042E+00 -1.0042E+00 -5.4519E-01 -5.4517E-01 -5.3653E-01
> -5.3173E-01 -5.2894E-01 -5.0097E-01 -4.7191E-01 -4.7127E-01 -4.4747E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.06E-05 7.04E-06 1.08E-05 1.13E-04 9.96E-05 6.09E-05 3.53E-05
> 5.90E-05
> res: 2.20E-04 1.42E-04 2.77E-04 7.70E-07
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.49E-01 -5.49E-01 -5.32E-01 -5.03E-01
> -5.03E-01
> ene: -4.97E-01 -4.64E-01 -4.63E-01 -4.48E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 107
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0168E+00 -1.0110E+00 -1.0110E+00 -5.4852E-01 -5.4850E-01 -5.3194E-01
> -5.0263E-01 -5.0253E-01 -4.9726E-01 -4.6411E-01 -4.6329E-01 -4.4764E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.01E-05 9.81E-06 1.01E-05 1.54E-04 2.16E-04 5.13E-05 3.55E-04
> 5.22E-05
> res: 5.74E-05 4.55E-05 5.68E-04 3.03E-05
> ene: -1.01E+00 -1.01E+00 -1.00E+00 -5.52E-01 -5.49E-01 -5.40E-01 -5.33E-01
> -5.03E-01
> ene: -4.99E-01 -4.84E-01 -4.56E-01 -4.45E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 108
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0149E+00 -1.0109E+00 -1.0041E+00 -5.5181E-01 -5.4913E-01 -5.3979E-01
> -5.3264E-01 -5.0329E-01 -4.9897E-01 -4.8411E-01 -4.5571E-01 -4.4545E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 9.53E-06 7.13E-06 8.97E-06 1.04E-04 1.25E-04 4.17E-04 5.20E-06
> 5.22E-04
> res: 3.46E-04 8.98E-05 1.09E-03 1.05E-03
> ene: -1.01E+00 -1.00E+00 -1.00E+00 -5.55E-01 -5.55E-01 -5.51E-01 -5.36E-01
> -5.31E-01
> ene: -4.99E-01 -4.64E-01 -4.57E-01 -4.48E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 109
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0127E+00 -1.0040E+00 -1.0040E+00 -5.5521E-01 -5.5510E-01 -5.5067E-01
> -5.3646E-01 -5.3087E-01 -4.9908E-01 -4.6449E-01 -4.5706E-01 -4.4802E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 5.39E-06 5.81E-06 7.15E-06 1.17E-04 1.30E-04 2.77E-04 1.66E-05
> 2.01E-04
> res: 1.44E-05 1.20E-04 1.35E-04 8.67E-04
> ene: -1.00E+00 -1.00E+00 -1.00E+00 -5.63E-01 -5.63E-01 -5.63E-01 -5.36E-01
> -5.36E-01
> ene: -5.28E-01 -4.62E-01 -4.62E-01 -4.48E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 110
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0039E+00 -1.0039E+00 -1.0039E+00 -5.6333E-01 -5.6331E-01 -5.6318E-01
> -5.3635E-01 -5.3614E-01 -5.2822E-01 -4.6171E-01 -4.6156E-01 -4.4751E-01
>
> ,Min el dens= 5.0192E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0503E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 5.1359558665178915E-003
> ETOT 11 -49.642887815043 -1.281E-02 5.136E-03 5.962E+01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4455874E-01 hartree
> findmin : lambda_predict 7.2550E-01 etotal_predict -4.9643127009E+01
> scfcge: actual 11-3-1 7.8437E-01 -4.964288781504E+01 2.1307E+01
> scfcge: predict 7.2550E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 11-4-0 0.0000E+00 -4.964288781504E+01 2.1307E+01
>
> ITER STEP NUMBER 12
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.84E-06 1.69E-06 1.60E-06 6.54E-05 8.02E-05 1.67E-04 2.00E-05
> 6.28E-05
> res: 1.24E-03 2.44E-06 5.14E-05 1.17E-04
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.48E-01 -5.48E-01 -5.48E-01 -4.74E-01
> -4.74E-01
> ene: -4.66E-01 -4.66E-01 -4.66E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 111
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0381E+00 -1.0278E+00 -1.0278E+00 -5.4823E-01 -5.4822E-01 -5.4821E-01
> -4.7449E-01 -4.7414E-01 -4.6647E-01 -4.6603E-01 -4.6580E-01 -4.6569E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.18E-06 1.52E-06 1.78E-06 5.09E-05 8.57E-05 4.42E-05 8.12E-05
> 8.70E-05
> res: 2.69E-04 2.72E-05 5.15E-05 1.12E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.45E-01 -5.45E-01 -5.45E-01 -5.05E-01
> -4.77E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 112
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0358E+00 -1.0276E+00 -1.0221E+00 -5.4512E-01 -5.4509E-01 -5.4489E-01
> -5.0535E-01 -4.7702E-01 -4.7438E-01 -4.6843E-01 -4.6807E-01 -4.6749E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.60E-06 1.30E-06 1.10E-06 3.25E-04 1.48E-04 7.58E-05 2.23E-03
> 3.35E-05
> res: 1.89E-04 1.21E-06 8.08E-07 1.55E-04
> ene: -1.04E+00 -1.03E+00 -1.01E+00 -5.46E-01 -5.42E-01 -5.41E-01 -5.26E-01
> -4.83E-01
> ene: -4.82E-01 -4.78E-01 -4.70E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 113
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0350E+00 -1.0275E+00 -1.0144E+00 -5.4581E-01 -5.4161E-01 -5.4146E-01
> -5.2581E-01 -4.8320E-01 -4.8176E-01 -4.7825E-01 -4.6955E-01 -4.6216E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.32E-06 1.86E-06 1.84E-06 4.34E-05 1.23E-05 3.54E-05 9.85E-05
> 4.04E-05
> res: 2.03E-05 2.57E-06 5.94E-04 8.29E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.41E-01 -5.41E-01 -5.09E-01
> -5.07E-01
> ene: -4.85E-01 -4.75E-01 -4.69E-01 -4.60E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 114
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0232E+00 -1.0213E+00 -5.4872E-01 -5.4145E-01 -5.4134E-01
> -5.0861E-01 -5.0719E-01 -4.8490E-01 -4.7464E-01 -4.6873E-01 -4.5964E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.01E-06 2.05E-06 1.46E-06 2.95E-05 4.13E-05 4.63E-05 7.70E-05
> 2.98E-04
> res: 6.41E-05 4.94E-05 9.68E-05 3.01E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.48E-01 -5.46E-01 -5.37E-01 -5.36E-01
> -5.08E-01
> ene: -4.98E-01 -4.83E-01 -4.64E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 115
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0320E+00 -1.0223E+00 -1.0144E+00 -5.4799E-01 -5.4551E-01 -5.3700E-01
> -5.3616E-01 -5.0816E-01 -4.9808E-01 -4.8275E-01 -4.6414E-01 -4.6105E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.06E-06 2.06E-06 1.75E-06 1.73E-05 7.00E-05 1.70E-05 2.17E-06
> 7.37E-08
> res: 3.12E-06 2.06E-06 7.64E-05 1.05E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.48E-01 -5.48E-01 -5.44E-01 -5.39E-01
> -5.31E-01
> ene: -5.11E-01 -4.83E-01 -4.82E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 116
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0310E+00 -1.0144E+00 -1.0144E+00 -5.4843E-01 -5.4841E-01 -5.4371E-01
> -5.3877E-01 -5.3138E-01 -5.1088E-01 -4.8257E-01 -4.8210E-01 -4.5787E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.20E-06 1.98E-06 1.85E-06 2.99E-05 3.82E-05 1.96E-05 2.57E-05
> 5.98E-05
> res: 2.09E-04 9.69E-05 1.11E-04 4.95E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.35E-01 -5.10E-01
> -5.10E-01
> ene: -5.07E-01 -4.74E-01 -4.73E-01 -4.59E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 117
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0211E+00 -1.0211E+00 -5.5229E-01 -5.5227E-01 -5.3450E-01
> -5.0991E-01 -5.0986E-01 -5.0652E-01 -4.7397E-01 -4.7317E-01 -4.5903E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.80E-06 1.60E-06 1.40E-06 7.47E-05 1.93E-04 1.18E-05 1.30E-04
> 6.77E-05
> res: 5.17E-05 9.08E-06 3.41E-04 1.70E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.56E-01 -5.53E-01 -5.43E-01 -5.40E-01
> -5.11E-01
> ene: -5.06E-01 -4.94E-01 -4.67E-01 -4.57E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 118
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0249E+00 -1.0210E+00 -1.0143E+00 -5.5582E-01 -5.5300E-01 -5.4319E-01
> -5.4000E-01 -5.1071E-01 -5.0629E-01 -4.9359E-01 -4.6655E-01 -4.5660E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.37E-06 1.87E-06 1.48E-06 1.44E-05 1.10E-04 1.04E-04 3.43E-06
> 1.56E-04
> res: 2.09E-04 1.06E-05 4.76E-04 9.07E-04
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.59E-01 -5.59E-01 -5.55E-01 -5.44E-01
> -5.38E-01
> ene: -5.07E-01 -4.74E-01 -4.69E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 119
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0228E+00 -1.0142E+00 -1.0142E+00 -5.5917E-01 -5.5911E-01 -5.5494E-01
> -5.4363E-01 -5.3843E-01 -5.0687E-01 -4.7372E-01 -4.6872E-01 -4.6112E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.02E-06 1.59E-06 1.66E-06 1.29E-05 2.09E-05 9.67E-05 2.72E-05
> 6.08E-05
> res: 1.21E-05 1.32E-05 2.48E-05 5.80E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.68E-01 -5.68E-01 -5.68E-01 -5.44E-01
> -5.43E-01
> ene: -5.35E-01 -4.70E-01 -4.70E-01 -4.59E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 120
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0141E+00 -1.0141E+00 -1.0141E+00 -5.6764E-01 -5.6763E-01 -5.6752E-01
> -5.4353E-01 -5.4346E-01 -5.3524E-01 -4.7013E-01 -4.7003E-01 -4.5919E-01
>
> ,Min el dens= 3.4607E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0671E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.2333235396309542E-003
> ETOT 12 -49.647991606850 -5.104E-03 2.233E-03 1.950E+01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4355927E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 12-4-off 5.5610E-01 -4.964799160685E+01 8.3367E+00,
> end=2
>
> ITER STEP NUMBER 13
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 4.70E-07 2.06E-07 5.11E-07 1.28E-05 1.04E-05 8.57E-06 7.25E-06
> 6.44E-05
> res: 4.64E-04 1.36E-05 3.42E-04 2.80E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.44E-01 -5.44E-01 -5.44E-01 -4.70E-01
> -4.69E-01
> ene: -4.64E-01 -4.61E-01 -4.61E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 121
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0335E+00 -1.0230E+00 -1.0230E+00 -5.4409E-01 -5.4409E-01 -5.4409E-01
> -4.6972E-01 -4.6944E-01 -4.6377E-01 -4.6146E-01 -4.6122E-01 -4.6120E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.25E-07 4.03E-07 6.26E-07 2.63E-05 3.57E-05 6.56E-05 9.35E-05
> 9.69E-05
> res: 2.26E-04 3.73E-05 3.01E-05 2.33E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.41E-01 -5.41E-01 -5.41E-01 -5.01E-01
> -4.72E-01
> ene: -4.70E-01 -4.64E-01 -4.64E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 122
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0311E+00 -1.0229E+00 -1.0173E+00 -5.4098E-01 -5.4097E-01 -5.4078E-01
> -5.0110E-01 -4.7249E-01 -4.7024E-01 -4.6394E-01 -4.6359E-01 -4.6298E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.60E-07 3.95E-07 5.40E-07 3.81E-04 2.82E-05 1.19E-04 7.21E-04
> 1.30E-05
> res: 2.11E-04 9.79E-07 5.66E-07 2.17E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.43E-01 -5.37E-01 -5.37E-01 -5.24E-01
> -4.79E-01
> ene: -4.78E-01 -4.74E-01 -4.65E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 123
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0304E+00 -1.0228E+00 -1.0095E+00 -5.4297E-01 -5.3743E-01 -5.3736E-01
> -5.2355E-01 -4.7874E-01 -4.7755E-01 -4.7388E-01 -4.6504E-01 -4.5764E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 5.44E-07 5.99E-07 5.17E-07 1.92E-05 1.04E-05 3.16E-05 1.28E-05
> 1.96E-05
> res: 1.58E-05 1.40E-06 2.23E-03 2.37E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.45E-01 -5.37E-01 -5.37E-01 -5.04E-01
> -5.03E-01
> ene: -4.81E-01 -4.70E-01 -4.66E-01 -4.55E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 124
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0282E+00 -1.0184E+00 -1.0165E+00 -5.4460E-01 -5.3724E-01 -5.3717E-01
> -5.0436E-01 -5.0288E-01 -4.8069E-01 -4.7027E-01 -4.6632E-01 -4.5528E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 5.28E-07 4.69E-07 5.71E-07 1.22E-05 2.55E-05 3.01E-05 3.92E-06
> 1.69E-04
> res: 5.81E-05 3.49E-05 2.10E-04 4.23E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.44E-01 -5.41E-01 -5.33E-01 -5.32E-01
> -5.04E-01
> ene: -4.94E-01 -4.78E-01 -4.60E-01 -4.57E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 125
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0273E+00 -1.0175E+00 -1.0095E+00 -5.4399E-01 -5.4137E-01 -5.3278E-01
> -5.3207E-01 -5.0428E-01 -4.9420E-01 -4.7838E-01 -4.6007E-01 -4.5718E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.83E-07 4.15E-07 4.69E-07 5.97E-06 5.83E-06 1.33E-06 1.32E-06
> 5.04E-08
> res: 1.54E-06 9.90E-07 6.40E-05 2.42E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.44E-01 -5.44E-01 -5.40E-01 -5.35E-01
> -5.27E-01
> ene: -5.07E-01 -4.78E-01 -4.78E-01 -4.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 126
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0263E+00 -1.0095E+00 -1.0095E+00 -5.4426E-01 -5.4426E-01 -5.3992E-01
> -5.3477E-01 -5.2700E-01 -5.0711E-01 -4.7839E-01 -4.7804E-01 -4.5353E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 5.60E-07 3.76E-07 4.37E-07 1.19E-05 1.61E-05 3.87E-05 4.54E-06
> 9.26E-06
> res: 1.28E-04 1.00E-04 1.43E-04 5.78E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.30E-01 -5.06E-01
> -5.06E-01
> ene: -5.03E-01 -4.70E-01 -4.69E-01 -4.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 127
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0221E+00 -1.0164E+00 -1.0164E+00 -5.4824E-01 -5.4823E-01 -5.3021E-01
> -5.0566E-01 -5.0563E-01 -5.0269E-01 -4.6976E-01 -4.6900E-01 -4.5436E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.94E-07 4.09E-07 5.11E-07 3.79E-05 4.99E-05 4.14E-06 2.95E-05
> 1.11E-05
> res: 1.53E-05 3.04E-06 4.15E-04 2.34E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.52E-01 -5.49E-01 -5.39E-01 -5.36E-01
> -5.07E-01
> ene: -5.02E-01 -4.90E-01 -4.63E-01 -4.52E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 128
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0202E+00 -1.0162E+00 -1.0094E+00 -5.5189E-01 -5.4905E-01 -5.3901E-01
> -5.3620E-01 -5.0651E-01 -5.0191E-01 -4.8952E-01 -4.6279E-01 -4.5196E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 5.00E-07 3.83E-07 4.10E-07 4.58E-06 2.14E-05 1.07E-04 7.70E-07
> 7.36E-05
> res: 9.94E-05 3.66E-06 8.30E-04 1.59E-03
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.55E-01 -5.55E-01 -5.51E-01 -5.40E-01
> -5.35E-01
> ene: -5.03E-01 -4.69E-01 -4.66E-01 -4.59E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 129
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0180E+00 -1.0094E+00 -1.0094E+00 -5.5519E-01 -5.5517E-01 -5.5115E-01
> -5.3984E-01 -5.3463E-01 -5.0276E-01 -4.6936E-01 -4.6574E-01 -4.5950E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 3.15E-07 3.56E-07 2.92E-07 1.08E-06 5.25E-06 3.68E-05 1.68E-06
> 1.59E-05
> res: 3.23E-06 1.42E-06 1.18E-05 7.93E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.64E-01 -5.64E-01 -5.64E-01 -5.40E-01
> -5.40E-01
> ene: -5.31E-01 -4.66E-01 -4.66E-01 -4.56E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 130
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0092E+00 -1.0092E+00 -1.0092E+00 -5.6379E-01 -5.6379E-01 -5.6375E-01
> -5.3975E-01 -5.3971E-01 -5.3111E-01 -4.6570E-01 -4.6561E-01 -4.5589E-01
>
> ,Min el dens= 3.9240E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0573E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.2291451428470511E-003
> ETOT 13 -49.651265448213 -3.274E-03 2.229E-03 1.437E+01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4444999E-01 hartree
> findmin : lambda_predict 3.6984E-01 etotal_predict -4.9651304206E+01
> scfcge: actual 13-4-1 4.4402E-01 -4.965126544821E+01 7.6416E+00
> scfcge: predict 3.6984E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 14
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 3.21E-08 1.76E-08 1.81E-08 1.44E-06 9.63E-07 1.42E-05 1.16E-05
> 3.58E-05
> res: 7.76E-04 3.92E-07 7.25E-06 1.22E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.45E-01 -5.45E-01 -5.45E-01 -4.70E-01
> -4.70E-01
> ene: -4.66E-01 -4.61E-01 -4.61E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 131
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0336E+00 -1.0232E+00 -1.0232E+00 -5.4523E-01 -5.4523E-01 -5.4523E-01
> -4.7037E-01 -4.7019E-01 -4.6599E-01 -4.6142E-01 -4.6134E-01 -4.6129E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 3.56E-08 1.88E-08 3.33E-08 8.05E-06 1.21E-05 9.37E-06 2.63E-05
> 5.07E-05
> res: 1.94E-04 3.78E-05 3.24E-05 2.03E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.42E-01 -5.42E-01 -5.42E-01 -5.02E-01
> -4.73E-01
> ene: -4.71E-01 -4.64E-01 -4.64E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 132
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0313E+00 -1.0231E+00 -1.0175E+00 -5.4215E-01 -5.4215E-01 -5.4197E-01
> -5.0185E-01 -4.7315E-01 -4.7109E-01 -4.6408E-01 -4.6371E-01 -4.6301E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 3.50E-08 1.75E-08 2.16E-08 1.16E-04 3.64E-06 1.29E-05 2.83E-04
> 3.44E-05
> res: 1.02E-04 4.49E-06 1.08E-06 1.32E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.44E-01 -5.39E-01 -5.39E-01 -5.25E-01
> -4.79E-01
> ene: -4.78E-01 -4.74E-01 -4.65E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 133
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0305E+00 -1.0229E+00 -1.0097E+00 -5.4431E-01 -5.3863E-01 -5.3861E-01
> -5.2543E-01 -4.7908E-01 -4.7824E-01 -4.7388E-01 -4.6501E-01 -4.5820E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 3.42E-08 3.21E-08 3.26E-08 7.83E-06 4.10E-06 9.49E-06 1.88E-05
> 2.56E-05
> res: 2.54E-05 1.92E-06 2.84E-04 9.79E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.46E-01 -5.38E-01 -5.38E-01 -5.05E-01
> -5.03E-01
> ene: -4.81E-01 -4.70E-01 -4.68E-01 -4.56E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 134
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0284E+00 -1.0186E+00 -1.0167E+00 -5.4576E-01 -5.3844E-01 -5.3839E-01
> -5.0499E-01 -5.0350E-01 -4.8088E-01 -4.7024E-01 -4.6838E-01 -4.5564E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 3.11E-08 2.97E-08 3.06E-08 4.67E-06 8.00E-06 9.87E-06 2.22E-06
> 1.26E-04
> res: 4.30E-05 3.76E-05 2.56E-04 2.19E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.45E-01 -5.43E-01 -5.34E-01 -5.33E-01
> -5.05E-01
> ene: -4.94E-01 -4.79E-01 -4.61E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 135
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0274E+00 -1.0177E+00 -1.0097E+00 -5.4495E-01 -5.4258E-01 -5.3406E-01
> -5.3291E-01 -5.0514E-01 -4.9435E-01 -4.7871E-01 -4.6095E-01 -4.5777E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.84E-08 3.12E-08 3.37E-08 3.86E-06 6.60E-07 1.47E-06 1.09E-06
> 3.20E-08
> res: 1.65E-06 1.14E-07 5.13E-05 1.63E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.45E-01 -5.45E-01 -5.40E-01 -5.35E-01
> -5.28E-01
> ene: -5.07E-01 -4.78E-01 -4.78E-01 -4.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 136
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0265E+00 -1.0097E+00 -1.0097E+00 -5.4547E-01 -5.4547E-01 -5.4042E-01
> -5.3532E-01 -5.2838E-01 -5.0714E-01 -4.7836E-01 -4.7813E-01 -4.5422E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 3.61E-08 2.21E-08 2.67E-08 3.51E-06 4.24E-06 9.65E-06 5.84E-06
> 1.31E-05
> res: 2.05E-04 8.97E-05 7.02E-05 2.85E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.32E-01 -5.06E-01
> -5.06E-01
> ene: -5.03E-01 -4.70E-01 -4.69E-01 -4.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 137
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0222E+00 -1.0165E+00 -1.0165E+00 -5.4934E-01 -5.4934E-01 -5.3161E-01
> -5.0623E-01 -5.0621E-01 -5.0336E-01 -4.7013E-01 -4.6939E-01 -4.5431E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 3.14E-08 2.82E-08 2.90E-08 1.10E-05 1.21E-05 3.63E-06 2.61E-05
> 1.79E-05
> res: 2.54E-05 6.14E-06 3.18E-04 3.37E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.53E-01 -5.50E-01 -5.40E-01 -5.37E-01
> -5.07E-01
> ene: -5.03E-01 -4.90E-01 -4.64E-01 -4.52E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 138
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0204E+00 -1.0164E+00 -1.0096E+00 -5.5296E-01 -5.5017E-01 -5.4019E-01
> -5.3682E-01 -5.0708E-01 -5.0254E-01 -4.8970E-01 -4.6376E-01 -4.5203E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.94E-08 2.86E-08 3.42E-08 1.66E-06 1.22E-05 2.09E-05 8.07E-07
> 3.55E-05
> res: 8.57E-05 2.80E-05 4.20E-04 1.18E-03
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.56E-01 -5.56E-01 -5.52E-01 -5.40E-01
> -5.35E-01
> ene: -5.04E-01 -4.70E-01 -4.67E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 139
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0182E+00 -1.0095E+00 -1.0095E+00 -5.5624E-01 -5.5623E-01 -5.5222E-01
> -5.4033E-01 -5.3526E-01 -5.0352E-01 -4.6969E-01 -4.6746E-01 -4.6291E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.01E-08 2.32E-08 2.69E-08 9.64E-07 3.45E-06 6.47E-06 1.73E-06
> 1.21E-05
> res: 5.80E-06 6.91E-06 1.71E-05 6.18E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.65E-01 -5.65E-01 -5.65E-01 -5.40E-01
> -5.40E-01
> ene: -5.32E-01 -4.66E-01 -4.66E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 140
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0094E+00 -1.0094E+00 -1.0094E+00 -5.6475E-01 -5.6475E-01 -5.6475E-01
> -5.4024E-01 -5.4023E-01 -5.3169E-01 -4.6612E-01 -4.6605E-01 -4.5751E-01
>
> ,Min el dens= 2.9084E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0685E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.1820524920477635E-003
> ETOT 14 -49.653824163618 -2.559E-03 1.182E-03 1.738E+01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4407716E-01 hartree
> findmin : lambda_predict 4.0810E-01 etotal_predict -4.9653886933E+01
> scfcge: actual 14-4-2 3.6984E-01 -4.965382416362E+01 8.8124E+00
> scfcge: predict 4.0810E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 14-5-0 0.0000E+00 -4.965126544821E+01 7.6416E+00
>
> ITER STEP NUMBER 15
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.52E-07 2.10E-07 2.42E-07 6.28E-07 7.16E-07 7.83E-07 6.09E-05
> 1.47E-04
> res: 3.55E-04 7.02E-08 1.54E-05 5.46E-06
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.49E-01 -5.49E-01 -5.49E-01 -4.73E-01
> -4.73E-01
> ene: -4.69E-01 -4.65E-01 -4.65E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 141
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0367E+00 -1.0263E+00 -1.0263E+00 -5.4936E-01 -5.4936E-01 -5.4936E-01
> -4.7275E-01 -4.7257E-01 -4.6924E-01 -4.6529E-01 -4.6523E-01 -4.6522E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.35E-07 2.54E-07 4.13E-07 1.02E-06 7.77E-07 2.37E-06 5.19E-05
> 1.55E-04
> res: 1.71E-04 2.30E-05 1.38E-05 1.28E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.46E-01 -5.46E-01 -5.46E-01 -5.04E-01
> -4.76E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 142
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0344E+00 -1.0262E+00 -1.0206E+00 -5.4638E-01 -5.4637E-01 -5.4605E-01
> -5.0380E-01 -4.7571E-01 -4.7414E-01 -4.6789E-01 -4.6753E-01 -4.6686E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 3.31E-07 2.61E-07 4.60E-07 5.01E-05 2.31E-07 1.79E-06 1.17E-04
> 1.14E-05
> res: 1.94E-04 4.59E-07 3.94E-07 4.07E-04
> ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.47E-01 -5.43E-01 -5.43E-01 -5.29E-01
> -4.82E-01
> ene: -4.81E-01 -4.78E-01 -4.69E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 143
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0336E+00 -1.0261E+00 -1.0129E+00 -5.4712E-01 -5.4299E-01 -5.4298E-01
> -5.2918E-01 -4.8176E-01 -4.8091E-01 -4.7750E-01 -4.6878E-01 -4.6191E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 4.80E-07 3.97E-07 3.14E-07 1.17E-06 1.17E-06 1.84E-06 5.40E-06
> 6.17E-06
> res: 1.41E-05 2.26E-06 7.10E-04 9.80E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.43E-01 -5.43E-01 -5.07E-01
> -5.05E-01
> ene: -4.85E-01 -4.74E-01 -4.73E-01 -4.60E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 144
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0315E+00 -1.0217E+00 -1.0198E+00 -5.4983E-01 -5.4278E-01 -5.4265E-01
> -5.0675E-01 -5.0533E-01 -4.8452E-01 -4.7398E-01 -4.7313E-01 -4.5991E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 3.70E-07 3.11E-07 3.92E-07 2.75E-06 9.31E-07 7.15E-07 2.23E-06
> 4.68E-05
> res: 3.61E-05 7.78E-05 4.55E-04 2.18E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.48E-01 -5.47E-01 -5.39E-01 -5.35E-01
> -5.07E-01
> ene: -4.98E-01 -4.82E-01 -4.66E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 145
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0305E+00 -1.0208E+00 -1.0129E+00 -5.4817E-01 -5.4682E-01 -5.3856E-01
> -5.3548E-01 -5.0693E-01 -4.9784E-01 -4.8158E-01 -4.6591E-01 -4.6208E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 3.45E-07 3.18E-07 3.19E-07 2.00E-07 5.77E-07 4.38E-07 1.93E-07
> 2.69E-08
> res: 4.84E-07 5.73E-07 4.14E-05 1.72E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.50E-01 -5.50E-01 -5.42E-01 -5.37E-01
> -5.33E-01
> ene: -5.10E-01 -4.82E-01 -4.82E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 146
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0296E+00 -1.0129E+00 -1.0129E+00 -5.4966E-01 -5.4966E-01 -5.4191E-01
> -5.3674E-01 -5.3311E-01 -5.1036E-01 -4.8197E-01 -4.8181E-01 -4.5840E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 4.95E-07 2.86E-07 2.85E-07 8.41E-07 8.68E-07 4.82E-06 7.93E-07
> 2.29E-06
> res: 3.85E-05 5.81E-05 6.39E-05 2.72E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.53E-01 -5.53E-01 -5.36E-01 -5.08E-01
> -5.08E-01
> ene: -5.06E-01 -4.74E-01 -4.74E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 147
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0254E+00 -1.0197E+00 -1.0197E+00 -5.5333E-01 -5.5333E-01 -5.3621E-01
> -5.0786E-01 -5.0785E-01 -5.0586E-01 -4.7430E-01 -4.7359E-01 -4.5828E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 4.04E-07 2.66E-07 3.52E-07 9.83E-07 1.29E-06 7.25E-07 7.96E-06
> 3.49E-06
> res: 5.99E-06 8.33E-07 3.73E-04 5.26E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.57E-01 -5.54E-01 -5.44E-01 -5.39E-01
> -5.09E-01
> ene: -5.04E-01 -4.93E-01 -4.69E-01 -4.56E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 148
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0235E+00 -1.0195E+00 -1.0128E+00 -5.5687E-01 -5.5399E-01 -5.4443E-01
> -5.3852E-01 -5.0865E-01 -5.0411E-01 -4.9339E-01 -4.6866E-01 -4.5618E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 3.17E-07 2.75E-07 2.73E-07 7.51E-07 9.08E-07 2.79E-06 1.99E-07
> 1.19E-05
> res: 2.68E-05 4.45E-05 9.64E-04 1.48E-03
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.60E-01 -5.60E-01 -5.56E-01 -5.42E-01
> -5.37E-01
> ene: -5.05E-01 -4.74E-01 -4.73E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 149
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0214E+00 -1.0127E+00 -1.0127E+00 -5.6008E-01 -5.6008E-01 -5.5609E-01
> -5.4182E-01 -5.3672E-01 -5.0514E-01 -4.7435E-01 -4.7345E-01 -4.6948E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.22E-07 2.21E-07 2.17E-07 9.59E-07 1.06E-06 7.57E-07 4.19E-07
> 3.59E-06
> res: 4.14E-07 8.24E-07 1.01E-05 7.91E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.68E-01 -5.68E-01 -5.68E-01 -5.42E-01
> -5.42E-01
> ene: -5.33E-01 -4.71E-01 -4.71E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 150
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0126E+00 -1.0126E+00 -1.0126E+00 -5.6839E-01 -5.6839E-01 -5.6839E-01
> -5.4174E-01 -5.4173E-01 -5.3308E-01 -4.7059E-01 -4.7054E-01 -4.6325E-01
>
> ,Min el dens= 3.2106E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0657E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.4766961308800201E-003
> ETOT 15 -49.656551567506 -2.727E-03 1.477E-03 4.252E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4396429E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 15-5-off 5.1254E-01 -4.965655156751E+01 1.9666E+00,
> end=2
>
> ITER STEP NUMBER 16
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 8.92E-08 4.68E-08 6.55E-08 1.33E-06 6.92E-07 4.70E-06 6.83E-06
> 2.23E-05
> res: 4.95E-04 4.62E-08 5.28E-06 1.37E-05
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.71E-01 -4.66E-01 -4.66E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 151
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0376E+00 -1.0273E+00 -1.0273E+00 -5.5140E-01 -5.5140E-01 -5.5140E-01
> -4.7371E-01 -4.7356E-01 -4.7101E-01 -4.6641E-01 -4.6637E-01 -4.6636E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 8.44E-08 3.68E-08 7.69E-08 4.27E-07 3.64E-07 5.03E-07 1.15E-05
> 2.95E-05
> res: 1.24E-04 2.05E-05 1.83E-05 9.44E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.77E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 152
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0353E+00 -1.0271E+00 -1.0216E+00 -5.4848E-01 -5.4848E-01 -5.4811E-01
> -5.0455E-01 -4.7670E-01 -4.7534E-01 -4.6908E-01 -4.6872E-01 -4.6800E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 7.69E-08 3.13E-08 7.92E-08 1.20E-05 2.42E-06 4.05E-07 4.52E-05
> 2.90E-06
> res: 6.61E-05 2.58E-07 5.15E-07 1.73E-04
> ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.83E-01
> ene: -4.82E-01 -4.79E-01 -4.70E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 153
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0345E+00 -1.0270E+00 -1.0138E+00 -5.4850E-01 -5.4517E-01 -5.4517E-01
> -5.3086E-01 -4.8260E-01 -4.8190E-01 -4.7855E-01 -4.6987E-01 -4.6354E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 8.16E-08 7.81E-08 6.52E-08 4.82E-07 1.12E-06 6.55E-07 4.61E-06
> 4.36E-06
> res: 1.01E-05 4.84E-06 1.35E-04 5.88E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.07E-01
> -5.06E-01
> ene: -4.86E-01 -4.75E-01 -4.75E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 154
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0324E+00 -1.0227E+00 -1.0208E+00 -5.5188E-01 -5.4496E-01 -5.4481E-01
> -5.0737E-01 -5.0597E-01 -4.8567E-01 -4.7519E-01 -4.7496E-01 -4.6137E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 6.97E-08 6.49E-08 7.86E-08 1.15E-06 3.42E-07 3.54E-07 1.02E-06
> 3.29E-05
> res: 9.09E-06 1.95E-05 3.60E-04 7.42E-05
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.36E-01
> -5.08E-01
> ene: -4.99E-01 -4.83E-01 -4.68E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 155
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0315E+00 -1.0218E+00 -1.0139E+00 -5.4987E-01 -5.4895E-01 -5.4085E-01
> -5.3645E-01 -5.0755E-01 -4.9887E-01 -4.8251E-01 -4.6824E-01 -4.6352E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 5.99E-08 4.39E-08 7.13E-08 3.30E-07 3.19E-06 1.05E-07 1.00E-07
> 1.51E-08
> res: 1.49E-07 2.22E-07 1.51E-05 1.12E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.52E-01 -5.52E-01 -5.42E-01 -5.37E-01
> -5.36E-01
> ene: -5.11E-01 -4.83E-01 -4.83E-01 -4.60E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 156
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0305E+00 -1.0139E+00 -1.0139E+00 -5.5178E-01 -5.5178E-01 -5.4235E-01
> -5.3719E-01 -5.3558E-01 -5.1125E-01 -4.8299E-01 -4.8288E-01 -4.5999E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 8.52E-08 3.88E-08 6.49E-08 4.69E-07 5.13E-07 1.41E-06 1.38E-07
> 1.43E-06
> res: 4.92E-05 5.42E-05 2.66E-05 8.69E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.39E-01 -5.08E-01
> -5.08E-01
> ene: -5.07E-01 -4.76E-01 -4.75E-01 -4.59E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 157
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0263E+00 -1.0206E+00 -1.0206E+00 -5.5530E-01 -5.5530E-01 -5.3861E-01
> -5.0841E-01 -5.0840E-01 -5.0665E-01 -4.7574E-01 -4.7502E-01 -4.5944E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 7.37E-08 6.24E-08 7.76E-08 5.83E-07 1.09E-06 4.64E-07 3.79E-06
> 2.13E-06
> res: 4.31E-06 1.07E-06 2.38E-04 4.38E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.39E-01
> -5.09E-01
> ene: -5.05E-01 -4.95E-01 -4.71E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 158
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0244E+00 -1.0205E+00 -1.0138E+00 -5.5877E-01 -5.5589E-01 -5.4656E-01
> -5.3906E-01 -5.0915E-01 -5.0466E-01 -4.9457E-01 -4.7072E-01 -4.5753E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 7.01E-08 4.23E-08 7.26E-08 8.79E-07 9.95E-07 8.69E-07 9.56E-08
> 3.57E-06
> res: 2.09E-05 4.73E-04 2.06E-04 5.67E-04
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.42E-01
> -5.37E-01
> ene: -5.06E-01 -4.78E-01 -4.75E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 159
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0223E+00 -1.0137E+00 -1.0137E+00 -5.6195E-01 -5.6195E-01 -5.5793E-01
> -5.4226E-01 -5.3718E-01 -5.0570E-01 -4.7811E-01 -4.7518E-01 -4.7233E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 4.16E-08 3.76E-08 7.42E-08 7.25E-07 6.88E-07 7.48E-07 1.18E-07
> 9.16E-07
> res: 8.58E-08 7.63E-07 4.95E-06 5.76E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
> -5.42E-01
> ene: -5.34E-01 -4.72E-01 -4.72E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 160
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0135E+00 -1.0135E+00 -1.0135E+00 -5.7011E-01 -5.7011E-01 -5.7011E-01
> -5.4218E-01 -5.4218E-01 -5.3354E-01 -4.7226E-01 -4.7222E-01 -4.6610E-01
>
> ,Min el dens= 2.7328E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0705E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 5.7552987100010177E-004
> ETOT 16 -49.658344522392 -1.793E-03 5.755E-04 5.014E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4360123E-01 hartree
> findmin : lambda_predict 6.3055E-01 etotal_predict -4.9658362424E+01
> scfcge: actual 16-5-1 7.3761E-01 -4.965834452239E+01 1.5039E+00
> scfcge: predict 6.3055E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 17
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 17
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.36E-08 1.35E-08 1.51E-08 7.92E-08 7.54E-08 7.42E-08 5.36E-06
> 4.02E-05
> res: 1.92E-04 2.89E-08 4.90E-06 3.30E-06
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.73E-01
> -4.73E-01
> ene: -4.71E-01 -4.65E-01 -4.65E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 161
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0367E+00 -1.0263E+00 -1.0263E+00 -5.5003E-01 -5.5003E-01 -5.5003E-01
> -4.7286E-01 -4.7277E-01 -4.7095E-01 -4.6539E-01 -4.6536E-01 -4.6535E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.47E-08 1.54E-08 1.31E-08 1.44E-07 7.04E-08 3.57E-07 1.31E-05
> 5.18E-05
> res: 1.05E-04 1.38E-05 1.27E-05 6.86E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.04E-01
> -4.76E-01
> ene: -4.75E-01 -4.68E-01 -4.68E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 162
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0344E+00 -1.0262E+00 -1.0207E+00 -5.4708E-01 -5.4708E-01 -5.4674E-01
> -5.0381E-01 -4.7594E-01 -4.7474E-01 -4.6808E-01 -4.6773E-01 -4.6699E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.45E-08 1.70E-08 1.23E-08 4.26E-06 3.61E-07 1.71E-07 2.35E-05
> 4.43E-06
> res: 9.62E-05 1.72E-07 2.36E-07 3.36E-04
> ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.47E-01 -5.44E-01 -5.44E-01 -5.30E-01
> -4.82E-01
> ene: -4.81E-01 -4.78E-01 -4.69E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 163
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0336E+00 -1.0261E+00 -1.0129E+00 -5.4745E-01 -5.4374E-01 -5.4374E-01
> -5.2981E-01 -4.8175E-01 -4.8126E-01 -4.7756E-01 -4.6886E-01 -4.6311E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.50E-08 1.19E-08 1.36E-08 1.07E-07 2.30E-07 4.71E-07 1.48E-06
> 2.16E-06
> res: 8.50E-06 2.53E-04 1.53E-04 9.18E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.43E-01 -5.07E-01
> -5.05E-01
> ene: -4.85E-01 -4.75E-01 -4.74E-01 -4.60E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 164
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0315E+00 -1.0218E+00 -1.0199E+00 -5.5051E-01 -5.4353E-01 -5.4339E-01
> -5.0665E-01 -5.0524E-01 -4.8468E-01 -4.7469E-01 -4.7401E-01 -4.6047E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.51E-08 1.27E-08 1.04E-08 2.25E-07 1.75E-07 1.55E-07 1.61E-07
> 1.91E-05
> res: 8.32E-06 3.29E-05 5.09E-04 8.04E-05
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.39E-01 -5.36E-01
> -5.07E-01
> ene: -4.98E-01 -4.82E-01 -4.68E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 165
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0306E+00 -1.0209E+00 -1.0129E+00 -5.4865E-01 -5.4754E-01 -5.3937E-01
> -5.3557E-01 -5.0691E-01 -4.9793E-01 -4.8169E-01 -4.6832E-01 -4.6258E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.41E-08 1.47E-08 1.12E-08 5.87E-08 5.68E-08 5.64E-08 5.18E-08
> 8.29E-09
> res: 8.32E-08 9.96E-08 1.40E-05 2.41E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.50E-01 -5.50E-01 -5.42E-01 -5.37E-01
> -5.34E-01
> ene: -5.10E-01 -4.82E-01 -4.82E-01 -4.59E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 166
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0296E+00 -1.0129E+00 -1.0129E+00 -5.5037E-01 -5.5037E-01 -5.4169E-01
> -5.3653E-01 -5.3402E-01 -5.1035E-01 -4.8202E-01 -4.8194E-01 -4.5935E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.41E-08 1.65E-08 1.54E-08 7.93E-08 9.25E-08 2.70E-06 1.21E-07
> 8.66E-07
> res: 2.72E-05 6.68E-05 3.91E-05 8.40E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.08E-01
> -5.08E-01
> ene: -5.06E-01 -4.75E-01 -4.74E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 167
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0254E+00 -1.0197E+00 -1.0197E+00 -5.5396E-01 -5.5396E-01 -5.3709E-01
> -5.0771E-01 -5.0770E-01 -5.0595E-01 -4.7480E-01 -4.7398E-01 -4.5843E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.52E-08 1.19E-08 9.31E-09 1.47E-07 1.08E-07 1.39E-07 1.11E-06
> 9.37E-07
> res: 1.93E-06 4.47E-07 2.50E-04 7.54E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.57E-01 -5.55E-01 -5.45E-01 -5.38E-01
> -5.08E-01
> ene: -5.04E-01 -4.94E-01 -4.70E-01 -4.57E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 168
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0235E+00 -1.0196E+00 -1.0128E+00 -5.5746E-01 -5.5458E-01 -5.4515E-01
> -5.3837E-01 -5.0848E-01 -5.0397E-01 -4.9354E-01 -4.7008E-01 -4.5662E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.46E-08 1.43E-08 9.55E-09 1.37E-07 1.55E-07 3.92E-07 5.01E-08
> 2.28E-06
> res: 1.04E-05 1.13E-03 5.09E-05 3.95E-04
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.42E-01
> -5.37E-01
> ene: -5.05E-01 -4.79E-01 -4.74E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 169
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0214E+00 -1.0128E+00 -1.0128E+00 -5.6065E-01 -5.6065E-01 -5.5665E-01
> -5.4161E-01 -5.3653E-01 -5.0505E-01 -4.7938E-01 -4.7403E-01 -4.7201E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 9.63E-09 1.35E-08 1.03E-08 1.19E-07 1.77E-07 1.31E-07 7.16E-08
> 5.32E-07
> res: 4.06E-08 2.30E-07 3.46E-06 5.41E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.42E-01
> -5.42E-01
> ene: -5.33E-01 -4.71E-01 -4.71E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 170
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0126E+00 -1.0126E+00 -1.0126E+00 -5.6888E-01 -5.6888E-01 -5.6888E-01
> -5.4152E-01 -5.4152E-01 -5.3288E-01 -4.7101E-01 -4.7098E-01 -4.6606E-01
>
> ,Min el dens= 3.2168E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0697E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.1272569373903252E-003
> ETOT 17 -49.659845704839 -1.501E-03 1.127E-03 5.653E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4393940E-01 hartree
> findmin : lambda_predict 7.0926E-01 etotal_predict -4.9659948807E+01
> scfcge: actual 17-5-2 6.3055E-01 -4.965984570484E+01 1.9539E+00
> scfcge: predict 7.0926E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 17-6-0 0.0000E+00 -4.965834452239E+01 1.5039E+00
>
> ITER STEP NUMBER 18
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 18
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 6.08E-08 1.54E-08 3.06E-08 4.45E-08 3.86E-08 3.20E-08 4.02E-05
> 2.09E-05
> res: 2.96E-04 2.27E-08 2.07E-06 5.95E-06
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.73E-01
> -4.73E-01
> ene: -4.72E-01 -4.67E-01 -4.67E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 171
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0376E+00 -1.0273E+00 -1.0273E+00 -5.5115E-01 -5.5115E-01 -5.5115E-01
> -4.7348E-01 -4.7339E-01 -4.7199E-01 -4.6671E-01 -4.6668E-01 -4.6668E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.95E-08 1.65E-08 3.69E-08 4.09E-08 5.55E-08 1.06E-07 9.76E-06
> 2.52E-05
> res: 9.38E-05 1.48E-05 1.40E-05 4.82E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.04E-01
> -4.77E-01
> ene: -4.76E-01 -4.69E-01 -4.69E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 172
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0354E+00 -1.0272E+00 -1.0216E+00 -5.4822E-01 -5.4822E-01 -5.4783E-01
> -5.0433E-01 -4.7671E-01 -4.7575E-01 -4.6937E-01 -4.6900E-01 -4.6830E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.79E-08 1.01E-08 2.68E-08 1.66E-06 2.27E-08 5.88E-08 9.64E-06
> 1.74E-06
> res: 5.38E-05 1.54E-07 2.67E-07 1.78E-04
> ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.83E-01
> ene: -4.82E-01 -4.79E-01 -4.70E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 173
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0346E+00 -1.0271E+00 -1.0139E+00 -5.4828E-01 -5.4490E-01 -5.4490E-01
> -5.3071E-01 -4.8262E-01 -4.8216E-01 -4.7883E-01 -4.7015E-01 -4.6474E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 5.64E-08 4.35E-08 2.28E-08 5.70E-08 3.77E-08 8.95E-08 2.35E-06
> 3.83E-06
> res: 6.56E-06 6.44E-05 1.39E-06 4.77E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.07E-01
> -5.06E-01
> ene: -4.86E-01 -4.76E-01 -4.75E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 174
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0324E+00 -1.0227E+00 -1.0208E+00 -5.5160E-01 -5.4468E-01 -5.4452E-01
> -5.0716E-01 -5.0575E-01 -4.8595E-01 -4.7619E-01 -4.7535E-01 -4.6196E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 5.38E-08 3.93E-08 3.05E-08 1.68E-07 4.13E-08 4.81E-08 1.58E-07
> 1.70E-05
> res: 3.85E-06 2.26E-05 3.40E-04 3.18E-05
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.36E-01
> -5.07E-01
> ene: -4.99E-01 -4.83E-01 -4.71E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 175
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0315E+00 -1.0218E+00 -1.0139E+00 -5.4960E-01 -5.4866E-01 -5.4055E-01
> -5.3629E-01 -5.0740E-01 -4.9922E-01 -4.8269E-01 -4.7069E-01 -4.6400E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 5.11E-08 2.56E-08 2.35E-08 1.73E-08 3.78E-08 1.53E-07 9.89E-08
> 8.27E-09
> res: 3.44E-08 4.45E-08 8.77E-06 1.10E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.42E-01 -5.37E-01
> -5.35E-01
> ene: -5.12E-01 -4.83E-01 -4.83E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 176
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0306E+00 -1.0139E+00 -1.0139E+00 -5.5147E-01 -5.5147E-01 -5.4229E-01
> -5.3702E-01 -5.3522E-01 -5.1162E-01 -4.8334E-01 -4.8329E-01 -4.6084E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 5.52E-08 1.80E-08 2.14E-08 1.85E-08 2.51E-08 2.56E-07 1.73E-07
> 9.62E-07
> res: 1.80E-05 7.11E-05 1.66E-05 2.48E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.08E-01
> -5.08E-01
> ene: -5.07E-01 -4.76E-01 -4.75E-01 -4.60E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 177
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0263E+00 -1.0207E+00 -1.0207E+00 -5.5506E-01 -5.5506E-01 -5.3825E-01
> -5.0820E-01 -5.0819E-01 -5.0672E-01 -4.7631E-01 -4.7540E-01 -4.5981E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.26E-08 2.08E-08 3.11E-08 3.94E-08 5.34E-08 4.01E-08 8.77E-07
> 1.15E-06
> res: 1.01E-05 2.73E-07 1.70E-04 6.70E-05
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.39E-01
> -5.09E-01
> ene: -5.04E-01 -4.95E-01 -4.72E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 178
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0245E+00 -1.0205E+00 -1.0138E+00 -5.5856E-01 -5.5565E-01 -5.4628E-01
> -5.3896E-01 -5.0896E-01 -5.0438E-01 -4.9487E-01 -4.7191E-01 -4.5816E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.85E-08 2.83E-08 2.31E-08 1.50E-08 4.35E-08 8.32E-08 1.29E-07
> 2.23E-06
> res: 1.55E-05 5.45E-04 2.08E-06 2.04E-04
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.42E-01
> -5.37E-01
> ene: -5.05E-01 -4.83E-01 -4.75E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 179
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0224E+00 -1.0137E+00 -1.0137E+00 -5.6173E-01 -5.6173E-01 -5.5775E-01
> -5.4221E-01 -5.3703E-01 -5.0548E-01 -4.8263E-01 -4.7546E-01 -4.7396E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.22E-08 2.26E-08 2.85E-08 9.28E-09 1.94E-08 4.06E-08 1.52E-07
> 2.05E-07
> res: 3.63E-08 1.06E-07 6.55E-06 4.21E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
> -5.42E-01
> ene: -5.33E-01 -4.72E-01 -4.72E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 180
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0136E+00 -1.0136E+00 -1.0136E+00 -5.6995E-01 -5.6995E-01 -5.6995E-01
> -5.4212E-01 -5.4212E-01 -5.3331E-01 -4.7245E-01 -4.7243E-01 -4.6848E-01
>
> ,Min el dens= 2.7093E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0688E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 5.4526846428210268E-004
> ETOT 18 -49.661244903428 -1.399E-03 5.453E-04 3.601E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4368184E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 18-6-off 5.3055E-01 -4.966124490343E+01 9.6689E-01,
> end=2
>
> ITER STEP NUMBER 19
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 19
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.29E-08 1.47E-08 1.40E-08 2.11E-07 8.21E-08 5.90E-08 1.12E-06
> 1.24E-05
> res: 1.01E-04 8.34E-08 2.84E-06 2.09E-06
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.73E-01
> -4.73E-01
> ene: -4.72E-01 -4.66E-01 -4.66E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 181
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0372E+00 -1.0269E+00 -1.0269E+00 -5.5092E-01 -5.5092E-01 -5.5092E-01
> -4.7336E-01 -4.7330E-01 -4.7234E-01 -4.6608E-01 -4.6607E-01 -4.6606E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.31E-08 1.58E-08 1.61E-08 6.53E-08 3.13E-08 2.51E-08 3.86E-06
> 1.99E-05
> res: 6.51E-05 8.30E-06 9.22E-06 5.05E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.04E-01
> -4.77E-01
> ene: -4.76E-01 -4.69E-01 -4.68E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 182
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0349E+00 -1.0268E+00 -1.0212E+00 -5.4799E-01 -5.4799E-01 -5.4762E-01
> -5.0421E-01 -4.7654E-01 -4.7565E-01 -4.6882E-01 -4.6847E-01 -4.6771E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.29E-08 1.52E-08 1.17E-08 6.24E-07 1.82E-07 1.36E-07 4.33E-06
> 1.79E-06
> res: 4.78E-05 1.73E-07 2.20E-07 3.03E-04
> ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.82E-01
> ene: -4.82E-01 -4.78E-01 -4.70E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 183
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0342E+00 -1.0267E+00 -1.0135E+00 -5.4808E-01 -5.4467E-01 -5.4467E-01
> -5.3053E-01 -4.8226E-01 -4.8197E-01 -4.7822E-01 -4.6954E-01 -4.6482E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.26E-08 1.91E-08 2.06E-08 5.49E-08 1.82E-07 6.42E-08 4.85E-07
> 4.19E-07
> res: 4.93E-06 2.28E-04 3.20E-07 7.09E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.07E-01
> -5.06E-01
> ene: -4.85E-01 -4.76E-01 -4.75E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 184
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0320E+00 -1.0223E+00 -1.0204E+00 -5.5139E-01 -5.4446E-01 -5.4431E-01
> -5.0700E-01 -5.0560E-01 -4.8538E-01 -4.7610E-01 -4.7470E-01 -4.6151E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.14E-08 1.82E-08 1.22E-08 1.02E-07 3.64E-08 4.83E-08 7.50E-08
> 6.33E-06
> res: 3.65E-06 1.29E-05 4.18E-04 4.20E-05
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.36E-01
> -5.07E-01
> ene: -4.99E-01 -4.82E-01 -4.71E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 185
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0311E+00 -1.0214E+00 -1.0135E+00 -5.4940E-01 -5.4845E-01 -5.4034E-01
> -5.3606E-01 -5.0728E-01 -4.9859E-01 -4.8230E-01 -4.7104E-01 -4.6348E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.83E-08 1.27E-08 1.99E-08 1.04E-07 3.81E-08 4.32E-08 4.49E-08
> 6.34E-09
> res: 4.05E-08 5.16E-08 7.72E-06 3.16E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.42E-01 -5.37E-01
> -5.35E-01
> ene: -5.11E-01 -4.83E-01 -4.83E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 186
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0302E+00 -1.0135E+00 -1.0135E+00 -5.5127E-01 -5.5127E-01 -5.4201E-01
> -5.3683E-01 -5.3504E-01 -5.1096E-01 -4.8268E-01 -4.8264E-01 -4.6095E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.25E-08 1.29E-08 2.01E-08 3.85E-08 5.68E-08 5.44E-07 5.89E-08
> 4.36E-07
> res: 2.01E-05 8.20E-05 2.33E-05 2.01E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.08E-01
> -5.08E-01
> ene: -5.06E-01 -4.76E-01 -4.75E-01 -4.59E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 187
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0259E+00 -1.0203E+00 -1.0203E+00 -5.5482E-01 -5.5482E-01 -5.3809E-01
> -5.0804E-01 -5.0803E-01 -5.0648E-01 -4.7592E-01 -4.7484E-01 -4.5925E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.28E-08 1.88E-08 1.33E-08 6.43E-08 1.39E-07 4.35E-08 2.95E-07
> 3.29E-07
> res: 1.77E-07 1.87E-07 1.74E-04 1.16E-04
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.39E-01
> -5.09E-01
> ene: -5.04E-01 -4.94E-01 -4.72E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 188
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0241E+00 -1.0201E+00 -1.0134E+00 -5.5830E-01 -5.5542E-01 -5.4606E-01
> -5.3872E-01 -5.0879E-01 -5.0429E-01 -4.9424E-01 -4.7170E-01 -4.5781E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.15E-08 1.32E-08 1.79E-08 5.70E-08 1.16E-07 7.26E-08 5.26E-08
> 2.06E-07
> res: 2.99E-06 6.57E-04 1.36E-07 1.61E-04
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.42E-01
> -5.37E-01
> ene: -5.05E-01 -4.83E-01 -4.75E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 189
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0220E+00 -1.0133E+00 -1.0133E+00 -5.6148E-01 -5.6148E-01 -5.5747E-01
> -5.4193E-01 -5.3684E-01 -5.0538E-01 -4.8344E-01 -4.7486E-01 -4.7374E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.05E-08 1.30E-08 1.73E-08 5.82E-08 7.48E-08 7.98E-08 5.34E-08
> 1.26E-07
> res: 1.79E-08 1.49E-07 3.05E-06 3.78E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
> -5.42E-01
> ene: -5.33E-01 -4.72E-01 -4.72E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 190
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0132E+00 -1.0132E+00 -1.0132E+00 -5.6966E-01 -5.6966E-01 -5.6966E-01
> -5.4184E-01 -5.4184E-01 -5.3317E-01 -4.7188E-01 -4.7186E-01 -4.6873E-01
>
> ,Min el dens= 3.1315E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0731E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 6.5716425549737913E-004
> ETOT 19 -49.662120712609 -8.758E-04 6.572E-04 6.935E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4385752E-01 hartree
> findmin : lambda_predict 7.3687E-03 etotal_predict -4.9662337704E+01
> scfcge: actual 19-6-1 9.7673E-02 -4.966212071261E+01 2.0494E+00
> scfcge: predict 7.3687E-03 not close enough => continue minim.
>
> ITER STEP NUMBER 20
> vtorho : enter
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 20
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.73E-09 1.11E-09 1.32E-09 6.88E-08 6.61E-08 7.54E-08 2.51E-06
> 7.31E-06
> res: 1.64E-04 9.48E-09 1.24E-06 2.96E-06
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.73E-01 -4.66E-01 -4.66E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 191
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0375E+00 -1.0272E+00 -1.0272E+00 -5.5128E-01 -5.5128E-01 -5.5128E-01
> -4.7366E-01 -4.7362E-01 -4.7295E-01 -4.6630E-01 -4.6629E-01 -4.6629E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.63E-09 1.22E-09 1.55E-09 3.47E-08 1.74E-07 2.78E-08 1.68E-06
> 1.03E-05
> res: 6.17E-05 6.93E-06 1.14E-05 3.65E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.04E-01
> -4.77E-01
> ene: -4.76E-01 -4.69E-01 -4.69E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 192
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0352E+00 -1.0270E+00 -1.0215E+00 -5.4836E-01 -5.4836E-01 -5.4799E-01
> -5.0449E-01 -4.7684E-01 -4.7607E-01 -4.6907E-01 -4.6872E-01 -4.6794E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.48E-09 7.74E-10 1.43E-09 3.43E-07 2.35E-08 2.94E-07 1.83E-06
> 1.97E-06
> res: 2.38E-05 1.48E-07 2.26E-07 1.46E-04
> ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.83E-01
> ene: -4.82E-01 -4.78E-01 -4.70E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 193
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0344E+00 -1.0269E+00 -1.0137E+00 -5.4840E-01 -5.4505E-01 -5.4505E-01
> -5.3086E-01 -4.8251E-01 -4.8229E-01 -4.7844E-01 -4.6976E-01 -4.6556E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.40E-09 1.39E-09 1.63E-09 9.52E-08 7.29E-08 1.51E-08 3.05E-06
> 7.86E-07
> res: 3.26E-06 3.67E-05 4.03E-07 3.73E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.07E-01
> -5.06E-01
> ene: -4.86E-01 -4.77E-01 -4.75E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 194
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0323E+00 -1.0226E+00 -1.0207E+00 -5.5175E-01 -5.4483E-01 -5.4469E-01
> -5.0727E-01 -5.0587E-01 -4.8562E-01 -4.7661E-01 -4.7491E-01 -4.6188E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.36E-09 1.55E-09 1.45E-09 1.66E-07 6.39E-08 6.17E-08 6.90E-08
> 3.22E-06
> res: 1.33E-06 9.19E-06 2.55E-04 1.72E-05
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.36E-01
> -5.08E-01
> ene: -4.99E-01 -4.83E-01 -4.72E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 195
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0314E+00 -1.0217E+00 -1.0137E+00 -5.4975E-01 -5.4882E-01 -5.4073E-01
> -5.3634E-01 -5.0755E-01 -4.9880E-01 -4.8256E-01 -4.7209E-01 -4.6377E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.37E-09 1.50E-09 1.48E-09 1.85E-08 9.09E-08 5.43E-09 1.16E-08
> 1.86E-09
> res: 4.45E-08 1.81E-07 3.43E-06 1.40E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.52E-01 -5.52E-01 -5.42E-01 -5.37E-01
> -5.35E-01
> ene: -5.11E-01 -4.83E-01 -4.83E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 196
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0304E+00 -1.0138E+00 -1.0138E+00 -5.5165E-01 -5.5165E-01 -5.4224E-01
> -5.3708E-01 -5.3545E-01 -5.1115E-01 -4.8288E-01 -4.8286E-01 -4.6179E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.57E-09 1.70E-09 1.67E-09 6.76E-08 1.04E-07 5.31E-08 8.78E-09
> 3.60E-06
> res: 1.30E-05 9.17E-05 7.93E-06 6.78E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.08E-01
> -5.08E-01
> ene: -5.07E-01 -4.76E-01 -4.75E-01 -4.60E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 197
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0262E+00 -1.0205E+00 -1.0205E+00 -5.5518E-01 -5.5518E-01 -5.3849E-01
> -5.0829E-01 -5.0829E-01 -5.0676E-01 -4.7639E-01 -4.7511E-01 -4.5959E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.50E-09 1.52E-09 1.38E-09 7.38E-08 2.50E-07 1.91E-08 1.09E-06
> 1.28E-06
> res: 1.93E-07 3.99E-07 1.10E-04 1.05E-04
> ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.39E-01
> -5.09E-01
> ene: -5.05E-01 -4.94E-01 -4.72E-01 -4.58E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 198
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0243E+00 -1.0204E+00 -1.0137E+00 -5.5865E-01 -5.5577E-01 -5.4644E-01
> -5.3896E-01 -5.0905E-01 -5.0456E-01 -4.9446E-01 -4.7226E-01 -4.5837E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.43E-09 1.32E-09 1.46E-09 2.90E-08 1.54E-07 3.25E-08 4.81E-09
> 7.47E-08
> res: 1.88E-06 2.70E-04 3.29E-07 9.68E-05
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.42E-01
> -5.37E-01
> ene: -5.06E-01 -4.85E-01 -4.75E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 199
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0222E+00 -1.0136E+00 -1.0136E+00 -5.6183E-01 -5.6183E-01 -5.5781E-01
> -5.4215E-01 -5.3708E-01 -5.0565E-01 -4.8465E-01 -4.7511E-01 -4.7427E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.37E-09 1.29E-09 1.48E-09 1.42E-08 2.93E-08 6.81E-08 6.20E-09
> 4.93E-08
> res: 6.11E-09 2.03E-07 2.01E-06 2.69E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
> -5.42E-01
> ene: -5.33E-01 -4.72E-01 -4.72E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 200
> eigenvalues (hartree) for 12 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -1.0134E+00 -1.0134E+00 -1.0134E+00 -5.6999E-01 -5.6999E-01 -5.6999E-01
> -5.4207E-01 -5.4207E-01 -5.3343E-01 -4.7215E-01 -4.7214E-01 -4.6967E-01
>
> ,Min el dens= 2.7415E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0741E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.7041725532246826E-004
> ETOT 20 -49.662984745016 -8.640E-04 2.704E-04 8.233E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4370771E-01 hartree
> findmin : lambda_predict -7.9307E-04 etotal_predict -4.9663193845E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 20-6-2 7.3687E-03 -4.966298474502E+01 2.2435E+00
> scfcge: predict -7.9307E-04 restart the algorithm
> scfcge:
> scfcge: start 20-7-0 0.0000E+00 -4.966298474502E+01 2.2435E+00
>
> ITER STEP NUMBER 21
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 21
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.72E-08 1.39E-08 1.41E-08 7.20E-06 7.23E-06 8.58E-06 1.62E-06
> 9.46E-06
> res: 4.98E-05 9.16E-09 1.22E-06 1.35E-06
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
> res: 1.36E-10 2.50E-11 3.77E-11 5.05E-09 7.11E-09 1.01E-08 4.93E-07
> 3.04E-06
> res: 8.41E-05 1.30E-07 7.98E-07 1.36E-06
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 201
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0386E+00 -1.0283E+00 -1.0283E+00 -5.5036E-01 -5.5036E-01 -5.5036E-01
> -4.7416E-01 -4.7414E-01 -4.7380E-01 -4.6772E-01 -4.6772E-01 -4.6772E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 3.84E-08 1.44E-08 1.99E-08 6.34E-06 7.56E-06 6.61E-06 8.51E-07
> 1.81E-05
> res: 4.39E-05 6.28E-06 6.51E-06 7.05E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
> -4.78E-01
> ene: -4.77E-01 -4.70E-01 -4.70E-01 -4.69E-01
> res: 3.56E-10 2.62E-11 7.18E-11 2.05E-08 6.35E-08 1.70E-08 4.44E-07
> 5.31E-06
> res: 3.97E-05 4.10E-06 8.75E-06 2.48E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
> -4.78E-01
> ene: -4.77E-01 -4.70E-01 -4.70E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 202
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0363E+00 -1.0282E+00 -1.0227E+00 -5.4737E-01 -5.4737E-01 -5.4700E-01
> -5.0495E-01 -4.7766E-01 -4.7715E-01 -4.7028E-01 -4.6994E-01 -4.6934E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.78E-08 1.45E-08 1.82E-08 1.17E-06 5.40E-06 1.27E-05 2.11E-06
> 1.63E-06
> res: 4.14E-05 1.13E-07 2.23E-07 2.91E-04
> ene: -1.04E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
> -4.84E-01
> ene: -4.83E-01 -4.80E-01 -4.71E-01 -4.67E-01
> res: 8.91E-11 4.06E-11 4.28E-11 3.72E-08 3.11E-08 1.30E-07 3.36E-07
> 3.02E-07
> res: 1.49E-05 3.03E-07 2.24E-07 1.24E-04
> ene: -1.04E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
> -4.84E-01
> ene: -4.83E-01 -4.80E-01 -4.71E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 203
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0356E+00 -1.0281E+00 -1.0149E+00 -5.4808E-01 -5.4397E-01 -5.4397E-01
> -5.3041E-01 -4.8355E-01 -4.8340E-01 -4.7979E-01 -4.7115E-01 -4.6749E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 4.08E-08 1.90E-08 2.51E-08 6.79E-06 2.81E-06 1.86E-06 4.20E-07
> 3.47E-07
> res: 5.01E-06 7.63E-05 2.25E-07 7.73E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.06E-01
> ene: -4.87E-01 -4.78E-01 -4.76E-01 -4.63E-01
> res: 1.14E-10 3.16E-11 9.54E-11 2.86E-08 1.00E-08 1.42E-08 7.99E-08
> 9.08E-08
> res: 1.37E-06 1.72E-05 6.31E-07 3.18E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.06E-01
> ene: -4.87E-01 -4.78E-01 -4.76E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 204
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0334E+00 -1.0238E+00 -1.0219E+00 -5.5079E-01 -5.4376E-01 -5.4360E-01
> -5.0781E-01 -5.0647E-01 -4.8670E-01 -4.7761E-01 -4.7630E-01 -4.6341E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 4.18E-08 2.76E-08 2.57E-08 4.25E-06 5.61E-06 2.49E-06 1.50E-06
> 1.90E-06
> res: 1.23E-06 2.09E-05 3.01E-04 3.27E-05
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.36E-01
> -5.08E-01
> ene: -5.00E-01 -4.84E-01 -4.74E-01 -4.65E-01
> res: 2.50E-10 1.10E-10 7.91E-11 8.22E-08 3.06E-08 3.81E-08 7.01E-08
> 9.73E-07
> res: 2.63E-07 5.91E-06 1.73E-04 9.52E-06
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.36E-01
> -5.08E-01
> ene: -5.00E-01 -4.84E-01 -4.74E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 205
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0325E+00 -1.0228E+00 -1.0149E+00 -5.4908E-01 -5.4778E-01 -5.3951E-01
> -5.3647E-01 -5.0820E-01 -5.0001E-01 -4.8373E-01 -4.7449E-01 -4.6508E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.73E-08 3.21E-08 3.25E-08 6.81E-06 5.68E-06 1.34E-08 1.49E-08
> 7.77E-10
> res: 2.58E-08 2.29E-08 7.41E-06 3.23E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.34E-01
> ene: -5.12E-01 -4.84E-01 -4.84E-01 -4.63E-01
> res: 6.53E-11 2.70E-10 3.91E-10 2.49E-08 6.39E-09 8.65E-09 1.08E-08
> 1.82E-09
> res: 4.71E-08 9.97E-08 1.08E-06 1.32E-04
> ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.34E-01
> ene: -5.12E-01 -4.84E-01 -4.84E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 206
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0316E+00 -1.0149E+00 -1.0149E+00 -5.5058E-01 -5.5058E-01 -5.4291E-01
> -5.3772E-01 -5.3399E-01 -5.1239E-01 -4.8423E-01 -4.8423E-01 -4.6377E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 4.27E-08 1.95E-08 2.01E-08 5.24E-06 6.20E-06 2.86E-06 1.09E-07
> 1.71E-07
> res: 6.73E-06 1.26E-04 3.17E-05 5.22E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.78E-01 -4.76E-01 -4.61E-01
> res: 8.86E-11 4.81E-11 6.15E-11 3.58E-08 6.25E-08 7.92E-08 9.28E-09
> 2.04E-07
> res: 4.10E-06 1.19E-04 4.78E-06 1.72E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.78E-01 -4.76E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 207
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0273E+00 -1.0217E+00 -1.0217E+00 -5.5433E-01 -5.5433E-01 -5.3710E-01
> -5.0892E-01 -5.0892E-01 -5.0765E-01 -4.7804E-01 -4.7617E-01 -4.6154E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 4.22E-08 1.46E-08 2.39E-08 3.73E-06 9.53E-06 1.31E-06 4.16E-07
> 1.19E-07
> res: 1.04E-07 8.40E-07 1.01E-04 1.69E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.95E-01 -4.73E-01 -4.60E-01
> res: 3.83E-10 4.66E-11 2.87E-11 5.78E-08 1.20E-07 2.65E-08 6.73E-08
> 9.76E-08
> res: 5.63E-08 5.51E-08 6.48E-05 1.40E-04
> ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.95E-01 -4.73E-01 -4.61E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 208
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0255E+00 -1.0216E+00 -1.0149E+00 -5.5790E-01 -5.5495E-01 -5.4540E-01
> -5.3953E-01 -5.0971E-01 -5.0518E-01 -4.9544E-01 -4.7338E-01 -4.6052E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.38E-08 2.24E-08 2.26E-08 3.18E-06 4.54E-06 2.10E-06 1.31E-08
> 4.08E-08
> res: 8.48E-07 2.85E-04 2.00E-06 7.70E-05
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.86E-01 -4.76E-01 -4.75E-01
> res: 5.89E-11 4.75E-11 6.64E-11 6.61E-09 3.14E-08 2.73E-08 8.94E-09
> 2.10E-08
> res: 4.83E-07 1.15E-04 6.17E-07 4.89E-05
> ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.86E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 209
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0234E+00 -1.0148E+00 -1.0148E+00 -5.6108E-01 -5.6108E-01 -5.5715E-01
> -5.4282E-01 -5.3772E-01 -5.0629E-01 -4.8621E-01 -4.7585E-01 -4.7540E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.19E-08 1.19E-08 1.26E-08 1.64E-06 1.71E-06 3.04E-06 1.47E-08
> 3.65E-08
> res: 2.65E-09 1.66E-06 3.16E-06 2.16E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.71E-01
> res: 2.72E-11 3.52E-11 3.80E-11 3.12E-09 2.29E-09 3.82E-08 9.51E-09
> 1.66E-08
> res: 1.07E-08 1.15E-07 1.06E-06 1.53E-04
> ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 210
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0146E+00 -1.0146E+00 -1.0146E+00 -5.6941E-01 -5.6941E-01 -5.6941E-01
> -5.4274E-01 -5.4274E-01 -5.3405E-01 -4.7258E-01 -4.7258E-01 -4.7112E-01
>
> ,Min el dens= 2.7686E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0743E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.7279203724064330E-004
> ETOT 21 -49.664411537185 -1.427E-03 1.728E-04 2.016E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4373694E-01 hartree
> findmin : lambda_predict 4.9076E-01 etotal_predict -4.9664423957E+01
> scfcge: actual 21-7-1 3.7138E-01 -4.966441153719E+01 6.6710E-01
> scfcge: predict 4.9076E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 22
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 22
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 3.07E-09 1.47E-09 1.48E-09 8.22E-07 7.06E-07 1.08E-06 8.21E-07
> 5.20E-06
> res: 2.48E-05 1.52E-09 7.94E-07 6.91E-07
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
> res: 1.48E-11 3.47E-12 3.46E-12 5.16E-10 6.75E-10 1.19E-09 2.26E-07
> 1.35E-06
> res: 4.09E-05 2.52E-08 3.79E-07 6.56E-07
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 211
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0391E+00 -1.0288E+00 -1.0288E+00 -5.5015E-01 -5.5015E-01 -5.5015E-01
> -4.7440E-01 -4.7439E-01 -4.7422E-01 -4.6826E-01 -4.6826E-01 -4.6825E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 4.62E-09 1.51E-09 1.85E-09 1.31E-06 1.30E-06 1.16E-06 1.36E-07
> 1.08E-05
> res: 2.78E-05 3.85E-06 5.20E-06 6.63E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.70E-01 -4.70E-01
> res: 8.64E-11 3.05E-12 2.94E-12 1.49E-09 2.57E-09 2.43E-09 1.43E-07
> 2.77E-06
> res: 2.70E-05 2.51E-06 7.23E-06 1.83E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 212
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0368E+00 -1.0287E+00 -1.0231E+00 -5.4714E-01 -5.4714E-01 -5.4677E-01
> -5.0516E-01 -4.7802E-01 -4.7766E-01 -4.7075E-01 -4.7043E-01 -4.6988E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.50E-09 1.44E-09 1.82E-09 1.22E-07 1.58E-06 1.31E-06 2.62E-07
> 8.02E-07
> res: 2.54E-05 5.70E-08 1.12E-07 2.44E-04
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
> -4.84E-01
> ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.68E-01
> res: 6.60E-12 1.67E-12 3.15E-12 5.34E-09 3.37E-09 4.09E-08 7.18E-08
> 1.68E-07
> res: 8.67E-06 3.40E-07 3.28E-07 9.83E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
> -4.84E-01
> ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 213
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0360E+00 -1.0285E+00 -1.0154E+00 -5.4808E-01 -5.4371E-01 -5.4371E-01
> -5.3031E-01 -4.8397E-01 -4.8388E-01 -4.8030E-01 -4.7168E-01 -4.6867E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 3.71E-09 2.09E-09 2.56E-09 1.20E-06 5.90E-07 3.02E-07 6.54E-08
> 1.68E-07
> res: 2.10E-06 3.66E-05 1.35E-07 6.75E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.43E-01 -5.43E-01 -5.08E-01
> -5.07E-01
> ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
> res: 1.36E-11 7.32E-12 2.37E-11 1.51E-09 8.15E-09 2.66E-09 2.53E-08
> 4.36E-08
> res: 7.66E-07 9.50E-06 4.78E-07 2.62E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.43E-01 -5.43E-01 -5.08E-01
> -5.07E-01
> ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 214
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0223E+00 -5.5056E-01 -5.4350E-01 -5.4334E-01
> -5.0807E-01 -5.0673E-01 -4.8713E-01 -4.7804E-01 -4.7682E-01 -4.6414E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 3.73E-09 2.72E-09 2.62E-09 7.97E-07 1.04E-06 7.31E-07 4.91E-07
> 5.64E-07
> res: 1.65E-07 1.55E-05 2.01E-04 2.27E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.39E-01 -5.37E-01
> -5.08E-01
> ene: -5.00E-01 -4.84E-01 -4.75E-01 -4.66E-01
> res: 6.47E-11 2.56E-11 2.39E-11 3.27E-09 3.66E-09 5.80E-09 2.01E-08
> 3.28E-07
> res: 1.78E-07 3.46E-06 1.12E-04 6.42E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.39E-01 -5.37E-01
> -5.08E-01
> ene: -5.00E-01 -4.84E-01 -4.76E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 215
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0330E+00 -1.0233E+00 -1.0154E+00 -5.4896E-01 -5.4753E-01 -5.3921E-01
> -5.3657E-01 -5.0849E-01 -5.0047E-01 -4.8421E-01 -4.7578E-01 -4.6561E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.44E-09 3.33E-09 3.34E-09 8.14E-07 1.37E-06 1.56E-09 1.16E-09
> 1.06E-10
> res: 2.26E-09 6.26E-09 1.67E-06 3.24E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.50E-01 -5.43E-01 -5.38E-01
> -5.34E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.65E-01
> res: 5.96E-12 5.29E-11 5.26E-11 9.11E-10 5.69E-09 3.06E-10 3.86E-10
> 9.36E-11
> res: 1.82E-09 2.62E-08 3.71E-07 1.26E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.50E-01 -5.43E-01 -5.38E-01
> -5.34E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 216
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0320E+00 -1.0154E+00 -1.0154E+00 -5.5031E-01 -5.5031E-01 -5.4320E-01
> -5.3800E-01 -5.3360E-01 -5.1287E-01 -4.8475E-01 -4.8474E-01 -4.6520E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 4.27E-09 2.05E-09 2.06E-09 1.03E-06 1.27E-06 1.26E-06 1.67E-08
> 2.85E-08
> res: 2.76E-06 1.81E-04 1.73E-05 1.29E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.79E-01 -4.77E-01 -4.63E-01
> res: 9.19E-12 1.09E-11 1.31E-11 3.14E-09 5.34E-09 2.03E-08 3.07E-09
> 3.65E-08
> res: 1.83E-06 1.68E-04 2.85E-06 3.97E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.79E-01 -4.77E-01 -4.63E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 217
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0278E+00 -1.0222E+00 -1.0222E+00 -5.5413E-01 -5.5413E-01 -5.3673E-01
> -5.0920E-01 -5.0920E-01 -5.0801E-01 -4.7939E-01 -4.7661E-01 -4.6330E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 4.25E-09 1.47E-09 2.44E-09 6.50E-07 1.79E-06 2.76E-07 1.99E-07
> 2.02E-08
> res: 1.45E-08 1.02E-07 6.40E-05 2.38E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.62E-01
> res: 7.53E-11 5.62E-12 3.05E-12 4.33E-09 7.14E-09 9.09E-09 2.24E-08
> 2.10E-08
> res: 1.31E-08 3.60E-08 4.10E-05 1.89E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.62E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 218
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0259E+00 -1.0220E+00 -1.0153E+00 -5.5774E-01 -5.5477E-01 -5.4516E-01
> -5.3979E-01 -5.1000E-01 -5.0546E-01 -4.9582E-01 -4.7394E-01 -4.6219E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.33E-09 2.33E-09 2.34E-09 4.84E-07 9.55E-07 2.87E-07 1.43E-09
> 3.67E-09
> res: 2.52E-07 1.21E-04 8.51E-07 4.13E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.87E-01 -4.76E-01 -4.76E-01
> res: 5.95E-12 1.57E-11 2.09E-11 1.08E-09 2.79E-09 1.00E-08 2.47E-10
> 2.24E-09
> res: 1.56E-07 4.97E-05 4.12E-07 2.70E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.87E-01 -4.76E-01 -4.76E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 219
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0238E+00 -1.0152E+00 -1.0152E+00 -5.6092E-01 -5.6092E-01 -5.5703E-01
> -5.4312E-01 -5.3800E-01 -5.0658E-01 -4.8690E-01 -4.7617E-01 -4.7591E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.21E-09 1.21E-09 1.22E-09 1.75E-07 1.76E-07 4.25E-07 1.50E-09
> 3.73E-09
> res: 2.87E-10 1.76E-07 1.08E-06 1.31E-04
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.72E-01
> res: 1.01E-12 2.73E-12 2.69E-12 1.10E-10 1.89E-09 3.22E-09 4.51E-10
> 3.00E-09
> res: 4.97E-10 9.82E-09 4.30E-07 9.14E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 220
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0151E+00 -1.0151E+00 -1.0151E+00 -5.6931E-01 -5.6931E-01 -5.6931E-01
> -5.4303E-01 -5.4303E-01 -5.3433E-01 -4.7279E-01 -4.7279E-01 -4.7190E-01
>
> ,Min el dens= 2.8220E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0749E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.9720239885782913E-004
> ETOT 22 -49.665300677084 -8.891E-04 3.972E-04 1.040E+00 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4375277E-01 hartree
> findmin : lambda_predict 4.5332E-01 etotal_predict -4.9665303086E+01
> scfcge: actual 22-7-2 4.9076E-01 -4.966530067708E+01 4.6252E-01
> scfcge: predict 4.5332E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 22-8-0 0.0000E+00 -4.966530067708E+01 4.6252E-01
>
> ITER STEP NUMBER 23
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 23
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 7.42E-09 2.21E-09 2.21E-09 1.46E-07 1.52E-07 1.57E-07 2.26E-06
> 5.99E-06
> res: 1.71E-05 2.94E-10 4.65E-07 3.27E-07
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
> res: 2.04E-11 2.73E-12 2.87E-12 1.74E-09 1.93E-09 1.91E-09 3.13E-07
> 1.14E-06
> res: 1.96E-05 2.68E-10 1.86E-07 3.05E-07
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 221
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0390E+00 -1.0288E+00 -1.0288E+00 -5.5064E-01 -5.5064E-01 -5.5064E-01
> -4.7433E-01 -4.7432E-01 -4.7422E-01 -4.6838E-01 -4.6838E-01 -4.6838E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 7.29E-09 2.04E-09 4.39E-09 1.04E-07 1.19E-07 1.31E-07 2.18E-07
> 9.90E-06
> res: 2.08E-05 2.58E-06 4.57E-06 5.67E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.47E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> res: 2.24E-11 2.70E-12 1.35E-11 1.86E-09 3.65E-09 1.44E-08 2.58E-07
> 2.06E-06
> res: 1.93E-05 1.83E-06 6.45E-06 1.23E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.47E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 222
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0368E+00 -1.0286E+00 -1.0231E+00 -5.4766E-01 -5.4766E-01 -5.4726E-01
> -5.0502E-01 -4.7799E-01 -4.7772E-01 -4.7089E-01 -4.7059E-01 -4.7002E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 7.40E-09 1.60E-09 3.77E-09 1.68E-07 5.81E-08 2.58E-07 1.96E-07
> 1.39E-06
> res: 1.93E-05 2.61E-08 7.00E-08 2.05E-04
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.69E-01
> res: 1.33E-11 2.21E-12 1.09E-11 7.71E-10 2.71E-09 7.54E-09 3.92E-08
> 1.69E-07
> res: 5.37E-06 1.70E-07 2.62E-07 7.87E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 223
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0360E+00 -1.0285E+00 -1.0153E+00 -5.4823E-01 -5.4426E-01 -5.4426E-01
> -5.3058E-01 -4.8393E-01 -4.8387E-01 -4.8041E-01 -4.7179E-01 -4.6949E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 6.79E-09 5.00E-09 3.37E-09 1.79E-07 4.87E-08 6.04E-08 5.93E-08
> 1.46E-07
> res: 7.34E-07 1.38E-05 6.55E-08 5.04E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.07E-01
> ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
> res: 1.68E-11 1.41E-11 7.05E-12 9.87E-09 3.93E-09 8.74E-09 1.94E-08
> 1.42E-07
> res: 4.03E-07 4.67E-06 2.44E-07 2.09E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.07E-01
> ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 224
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0338E+00 -1.0242E+00 -1.0223E+00 -5.5105E-01 -5.4404E-01 -5.4387E-01
> -5.0789E-01 -5.0656E-01 -4.8729E-01 -4.7813E-01 -4.7695E-01 -4.6448E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 6.18E-09 5.00E-09 3.89E-09 1.89E-07 1.00E-07 2.62E-08 1.40E-07
> 1.50E-07
> res: 6.25E-08 1.25E-05 1.31E-04 1.67E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.76E-01 -4.66E-01
> res: 1.84E-11 1.36E-11 9.97E-12 2.04E-08 5.57E-09 1.17E-09 3.99E-09
> 2.61E-07
> res: 6.63E-08 2.42E-06 7.16E-05 4.85E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 225
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0233E+00 -1.0154E+00 -5.4928E-01 -5.4806E-01 -5.3979E-01
> -5.3663E-01 -5.0827E-01 -5.0062E-01 -4.8425E-01 -4.7652E-01 -4.6582E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.79E-09 3.90E-09 3.87E-09 3.64E-07 1.28E-07 6.80E-09 6.74E-09
> 5.14E-10
> res: 3.49E-09 6.44E-09 4.86E-07 2.62E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.34E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.66E-01
> res: 5.44E-12 6.24E-12 7.69E-12 5.59E-09 4.06E-09 7.87E-13 3.59E-11
> 7.38E-13
> res: 1.45E-10 2.67E-09 2.19E-07 1.07E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.34E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 226
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0320E+00 -1.0154E+00 -1.0154E+00 -5.5084E-01 -5.5084E-01 -5.4303E-01
> -5.3779E-01 -5.3424E-01 -5.1301E-01 -4.8488E-01 -4.8488E-01 -4.6602E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 6.99E-09 3.18E-09 3.18E-09 1.17E-07 1.90E-07 6.31E-09 3.58E-08
> 4.59E-08
> res: 7.28E-07 2.46E-04 3.81E-06 2.68E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.37E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.80E-01 -4.77E-01 -4.65E-01
> res: 2.34E-11 5.97E-12 6.13E-12 9.39E-09 8.23E-09 3.96E-09 3.61E-08
> 6.22E-08
> res: 7.42E-07 2.43E-04 1.19E-06 7.46E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.37E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.81E-01 -4.77E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 227
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0278E+00 -1.0221E+00 -1.0221E+00 -5.5461E-01 -5.5461E-01 -5.3734E-01
> -5.0899E-01 -5.0899E-01 -5.0789E-01 -4.8096E-01 -4.7684E-01 -4.6584E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 6.34E-09 2.96E-09 3.71E-09 6.43E-08 2.46E-07 4.28E-08 4.26E-08
> 2.89E-08
> res: 3.91E-08 4.00E-08 4.41E-05 3.25E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.63E-01
> res: 1.84E-11 4.90E-12 6.87E-12 5.96E-09 1.50E-08 2.92E-09 2.61E-09
> 7.15E-08
> res: 1.04E-07 9.44E-09 2.82E-05 2.42E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.64E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 228
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0259E+00 -1.0220E+00 -1.0153E+00 -5.5820E-01 -5.5522E-01 -5.4568E-01
> -5.3965E-01 -5.0978E-01 -5.0522E-01 -4.9604E-01 -4.7442E-01 -4.6396E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.97E-09 3.54E-09 3.58E-09 8.47E-08 9.07E-08 6.19E-08 7.21E-09
> 7.67E-09
> res: 7.06E-08 5.16E-05 2.02E-07 2.40E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.87E-01 -4.76E-01 -4.76E-01
> res: 1.34E-11 4.83E-12 5.82E-12 4.67E-09 8.39E-09 2.57E-10 6.27E-13
> 3.90E-11
> res: 1.50E-07 2.24E-05 8.51E-08 1.62E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.87E-01 -4.76E-01 -4.76E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 229
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0238E+00 -1.0152E+00 -1.0152E+00 -5.6137E-01 -5.6137E-01 -5.5747E-01
> -5.4294E-01 -5.3780E-01 -5.0634E-01 -4.8743E-01 -4.7645E-01 -4.7630E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 3.20E-09 3.19E-09 3.20E-09 6.31E-08 6.39E-08 6.26E-08 7.48E-09
> 8.02E-09
> res: 3.03E-09 7.09E-08 4.29E-07 8.17E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.72E-01
> res: 2.75E-12 1.99E-12 3.56E-12 3.14E-11 3.58E-11 2.80E-09 5.16E-13
> 4.33E-12
> res: 3.59E-13 2.68E-09 1.87E-07 5.93E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 230
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0150E+00 -1.0150E+00 -1.0150E+00 -5.6972E-01 -5.6972E-01 -5.6972E-01
> -5.4286E-01 -5.4286E-01 -5.3411E-01 -4.7316E-01 -4.7316E-01 -4.7261E-01
>
> ,Min el dens= 2.9048E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0747E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 7.4597249170830170E-004
> ETOT 23 -49.666058820818 -7.581E-04 7.460E-04 5.828E-01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4374593E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 23-8-off 3.8455E-01 -4.966605882082E+01 2.2849E-01,
> end=2
>
> ITER STEP NUMBER 24
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 24
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 7.46E-09 1.64E-09 1.65E-09 1.50E-08 1.67E-08 1.83E-08 2.45E-06
> 6.38E-06
> res: 1.19E-05 1.75E-10 3.10E-07 1.66E-07
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 1.16E-11 1.67E-12 1.85E-12 1.61E-09 3.13E-09 4.37E-09 4.20E-07
> 8.83E-07
> res: 9.85E-06 1.14E-10 9.24E-08 1.74E-07
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 231
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0391E+00 -1.0289E+00 -1.0289E+00 -5.5095E-01 -5.5095E-01 -5.5095E-01
> -4.7432E-01 -4.7432E-01 -4.7425E-01 -4.6861E-01 -4.6861E-01 -4.6861E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 6.89E-09 1.61E-09 3.28E-09 1.20E-08 2.46E-08 3.91E-08 1.55E-07
> 8.65E-06
> res: 1.55E-05 1.85E-06 4.33E-06 4.51E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> res: 1.76E-11 1.49E-12 1.01E-11 3.07E-09 3.51E-09 1.39E-08 2.77E-07
> 1.39E-06
> res: 1.37E-05 1.36E-06 5.83E-06 9.19E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 232
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0287E+00 -1.0232E+00 -5.4798E-01 -5.4798E-01 -5.4755E-01
> -5.0494E-01 -4.7804E-01 -4.7785E-01 -4.7111E-01 -4.7083E-01 -4.7026E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 6.33E-09 1.02E-09 2.83E-09 5.48E-08 9.42E-09 8.73E-08 6.08E-08
> 2.21E-06
> res: 1.53E-05 1.20E-08 4.24E-08 1.60E-04
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.70E-01
> res: 9.88E-12 1.12E-12 9.06E-12 3.85E-11 4.62E-09 3.48E-09 1.41E-09
> 1.71E-07
> res: 3.24E-06 8.73E-08 2.40E-07 5.80E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 233
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0361E+00 -1.0286E+00 -1.0154E+00 -5.4834E-01 -5.4459E-01 -5.4459E-01
> -5.3074E-01 -4.8400E-01 -4.8396E-01 -4.8063E-01 -4.7202E-01 -4.7024E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 6.15E-09 4.03E-09 2.22E-09 3.97E-08 7.70E-09 2.09E-08 3.56E-08
> 1.28E-07
> res: 2.72E-07 5.39E-06 4.18E-08 4.01E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.06E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> res: 1.51E-11 1.07E-11 3.50E-12 9.34E-09 2.05E-09 1.03E-08 3.40E-08
> 1.91E-07
> res: 2.56E-07 2.54E-06 2.13E-07 1.73E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.06E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 234
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0243E+00 -1.0224E+00 -5.5135E-01 -5.4437E-01 -5.4419E-01
> -5.0779E-01 -5.0648E-01 -4.8751E-01 -4.7825E-01 -4.7719E-01 -4.6487E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 5.38E-09 3.71E-09 2.83E-09 7.50E-08 2.41E-08 4.16E-09 4.71E-08
> 6.22E-08
> res: 1.96E-08 1.05E-05 8.34E-05 1.28E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
> res: 9.05E-12 9.41E-12 7.25E-12 2.23E-08 8.16E-09 3.19E-09 1.73E-09
> 1.57E-07
> res: 4.09E-08 1.62E-06 4.49E-05 3.77E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 235
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0330E+00 -1.0234E+00 -1.0154E+00 -5.4947E-01 -5.4838E-01 -5.4014E-01
> -5.3666E-01 -5.0815E-01 -5.0086E-01 -4.8440E-01 -4.7712E-01 -4.6610E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.09E-09 2.71E-09 2.71E-09 3.80E-08 2.98E-08 5.92E-09 5.83E-09
> 2.44E-10
> res: 1.16E-09 1.68E-09 1.85E-07 2.05E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.66E-01
> res: 3.96E-12 4.48E-12 4.02E-12 8.55E-09 7.45E-09 3.47E-13 2.30E-11
> 4.41E-13
> res: 6.89E-11 1.39E-09 1.57E-07 8.77E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 236
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0321E+00 -1.0155E+00 -1.0155E+00 -5.5115E-01 -5.5115E-01 -5.4295E-01
> -5.3769E-01 -5.3461E-01 -5.1323E-01 -4.8512E-01 -4.8512E-01 -4.6671E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 6.18E-09 2.19E-09 2.19E-09 3.20E-08 3.05E-08 9.76E-09 2.95E-08
> 3.38E-08
> res: 1.28E-07 3.50E-04 1.21E-06 4.03E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.82E-01 -4.77E-01 -4.68E-01
> res: 1.97E-11 3.12E-12 3.57E-12 8.39E-09 1.27E-08 6.85E-09 4.49E-08
> 5.45E-08
> res: 1.14E-07 3.42E-04 6.64E-07 9.83E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.83E-01 -4.77E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 237
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0279E+00 -1.0222E+00 -1.0222E+00 -5.5491E-01 -5.5491E-01 -5.3769E-01
> -5.0888E-01 -5.0888E-01 -5.0787E-01 -4.8318E-01 -4.7711E-01 -4.6946E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.43E-09 2.11E-09 2.70E-09 9.17E-09 5.62E-08 6.79E-09 1.76E-08
> 2.48E-08
> res: 4.99E-08 4.46E-09 2.91E-05 3.96E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.65E-01
> res: 1.17E-11 2.40E-12 5.23E-12 5.92E-09 1.46E-08 3.33E-09 5.72E-11
> 5.08E-08
> res: 1.22E-07 1.45E-09 1.92E-05 2.71E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 238
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0260E+00 -1.0221E+00 -1.0154E+00 -5.5850E-01 -5.5549E-01 -5.4600E-01
> -5.3958E-01 -5.0967E-01 -5.0510E-01 -4.9630E-01 -4.7485E-01 -4.6611E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.13E-09 2.57E-09 2.57E-09 1.55E-08 1.48E-08 6.06E-09 6.41E-09
> 6.09E-09
> res: 2.10E-08 2.18E-05 4.20E-08 1.38E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> res: 9.36E-12 3.20E-12 3.76E-12 9.88E-09 1.16E-08 3.66E-11 2.73E-13
> 2.31E-11
> res: 2.01E-08 9.97E-06 4.38E-08 9.62E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 239
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0239E+00 -1.0153E+00 -1.0153E+00 -5.6166E-01 -5.6166E-01 -5.5776E-01
> -5.4286E-01 -5.3770E-01 -5.0620E-01 -4.8783E-01 -4.7675E-01 -4.7666E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.39E-09 2.39E-09 2.39E-09 8.09E-09 8.07E-09 6.92E-09 6.81E-09
> 6.83E-09
> res: 2.58E-09 8.43E-09 1.73E-07 4.88E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.73E-01
> res: 1.85E-12 1.96E-12 2.59E-12 3.26E-11 4.53E-11 2.05E-09 2.75E-13
> 1.24E-12
> res: 3.18E-13 7.88E-10 1.44E-07 3.74E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 240
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0151E+00 -1.0151E+00 -1.0151E+00 -5.6999E-01 -5.6999E-01 -5.6999E-01
> -5.4278E-01 -5.4278E-01 -5.3399E-01 -4.7349E-01 -4.7349E-01 -4.7315E-01
>
> ,Min el dens= 2.9943E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0748E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 9.8302293354202239E-004
> ETOT 24 -49.666816653009 -7.578E-04 9.830E-04 2.124E-01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4374339E-01 hartree
> findmin : lambda_predict 7.9175E-01 etotal_predict -4.9666816928E+01
> scfcge: actual 24-8-1 6.9327E-01 -4.966681665301E+01 8.7194E-02
> scfcge: predict 7.9175E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 25
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 25
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 6.03E-10 1.66E-10 1.62E-10 5.54E-09 5.53E-09 5.61E-09 9.43E-07
> 3.18E-06
> res: 7.07E-06 2.95E-11 1.75E-07 8.40E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 1.33E-12 2.15E-13 3.66E-13 8.56E-10 8.06E-10 1.23E-09 3.57E-07
> 4.09E-07
> res: 5.07E-06 8.33E-11 4.87E-08 8.71E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 241
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0391E+00 -1.0289E+00 -1.0289E+00 -5.5106E-01 -5.5106E-01 -5.5106E-01
> -4.7431E-01 -4.7431E-01 -4.7427E-01 -4.6866E-01 -4.6866E-01 -4.6866E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.74E-10 1.58E-10 2.99E-10 3.77E-09 1.15E-08 1.26E-08 5.62E-08
> 4.00E-06
> res: 1.08E-05 1.23E-06 3.98E-06 3.69E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> res: 1.86E-12 3.35E-13 1.02E-12 1.03E-09 1.50E-09 5.46E-09 1.16E-07
> 6.49E-07
> res: 9.62E-06 9.24E-07 5.19E-06 6.95E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 242
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0287E+00 -1.0232E+00 -5.4809E-01 -5.4809E-01 -5.4766E-01
> -5.0491E-01 -4.7805E-01 -4.7791E-01 -4.7116E-01 -4.7090E-01 -4.7032E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.48E-10 9.95E-11 2.64E-10 8.35E-09 4.30E-09 4.23E-08 8.63E-09
> 5.19E-07
> res: 8.20E-06 2.46E-09 2.19E-08 1.12E-04
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.70E-01
> res: 1.21E-12 2.18E-13 8.00E-13 1.99E-11 2.23E-09 2.03E-09 4.57E-10
> 8.54E-08
> res: 1.59E-06 2.17E-08 1.37E-07 3.91E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 243
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0361E+00 -1.0286E+00 -1.0154E+00 -5.4837E-01 -5.4471E-01 -5.4471E-01
> -5.3079E-01 -4.8400E-01 -4.8398E-01 -4.8068E-01 -4.7206E-01 -4.7066E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 5.20E-10 3.59E-10 2.25E-10 1.66E-08 2.09E-09 6.46E-09 7.42E-09
> 4.86E-08
> res: 1.17E-07 3.21E-06 2.73E-08 3.37E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.06E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> res: 1.55E-12 1.08E-12 5.31E-13 3.73E-09 5.70E-10 4.08E-09 1.07E-08
> 8.86E-08
> res: 1.39E-07 1.71E-06 1.52E-07 1.50E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.06E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 244
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0243E+00 -1.0224E+00 -5.5146E-01 -5.4449E-01 -5.4431E-01
> -5.0775E-01 -5.0644E-01 -4.8756E-01 -4.7827E-01 -4.7724E-01 -4.6505E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 4.65E-10 3.46E-10 2.66E-10 1.56E-08 1.04E-08 1.13E-09 7.62E-09
> 1.30E-08
> res: 3.86E-09 5.07E-06 5.21E-05 1.00E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
> res: 1.45E-12 1.04E-12 6.41E-13 5.62E-09 3.09E-09 2.95E-10 1.34E-09
> 3.72E-08
> res: 8.47E-09 7.44E-07 2.78E-05 3.01E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 245
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0330E+00 -1.0234E+00 -1.0154E+00 -5.4955E-01 -5.4849E-01 -5.4026E-01
> -5.3667E-01 -5.0810E-01 -5.0091E-01 -4.8443E-01 -4.7740E-01 -4.6618E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 3.48E-10 2.56E-10 2.57E-10 2.94E-08 2.29E-08 5.01E-10 5.05E-10
> 2.87E-11
> res: 1.55E-10 2.87E-10 8.44E-08 1.70E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.67E-01
> res: 3.90E-13 4.52E-13 4.87E-13 2.72E-09 3.69E-09 1.09E-13 3.49E-12
> 1.18E-13
> res: 4.09E-11 5.56E-10 8.82E-08 7.28E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 246
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0321E+00 -1.0155E+00 -1.0155E+00 -5.5126E-01 -5.5126E-01 -5.4291E-01
> -5.3764E-01 -5.3475E-01 -5.1328E-01 -4.8517E-01 -4.8517E-01 -4.6727E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 5.28E-10 2.15E-10 2.22E-10 1.25E-08 1.51E-08 5.02E-09 5.65E-09
> 6.21E-09
> res: 1.49E-08 4.50E-04 5.58E-07 3.93E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.84E-01 -4.77E-01 -4.71E-01
> res: 2.00E-12 4.03E-13 5.01E-13 3.40E-09 4.77E-09 4.54E-09 1.05E-08
> 1.17E-08
> res: 1.21E-08 4.07E-04 3.84E-07 8.57E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.86E-01 -4.77E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 247
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0279E+00 -1.0222E+00 -1.0222E+00 -5.5501E-01 -5.5501E-01 -5.3782E-01
> -5.0884E-01 -5.0884E-01 -5.0785E-01 -4.8562E-01 -4.7718E-01 -4.7270E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 4.75E-10 2.05E-10 2.54E-10 2.76E-09 1.92E-08 2.41E-09 2.04E-09
> 3.97E-09
> res: 1.94E-08 1.41E-09 1.93E-05 4.25E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.67E-01
> res: 1.50E-12 3.65E-13 4.84E-13 1.19E-09 6.16E-09 1.01E-09 4.27E-12
> 8.55E-09
> res: 4.58E-08 3.29E-10 1.29E-05 2.66E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 248
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0260E+00 -1.0221E+00 -1.0154E+00 -5.5860E-01 -5.5559E-01 -5.4612E-01
> -5.3955E-01 -5.0961E-01 -5.0504E-01 -4.9636E-01 -4.7501E-01 -4.6813E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 3.61E-10 2.39E-10 2.39E-10 5.06E-09 5.06E-09 2.15E-09 5.45E-10
> 5.32E-10
> res: 1.51E-09 9.34E-06 1.30E-08 7.97E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> res: 9.49E-13 3.34E-13 3.06E-13 2.68E-09 3.42E-09 2.40E-11 8.33E-14
> 3.83E-12
> res: 2.14E-09 4.39E-06 1.87E-08 5.67E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 249
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0239E+00 -1.0153E+00 -1.0153E+00 -5.6176E-01 -5.6176E-01 -5.5786E-01
> -5.4282E-01 -5.3765E-01 -5.0614E-01 -4.8795E-01 -4.7683E-01 -4.7678E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.21E-10 2.20E-10 2.20E-10 2.36E-09 2.36E-09 2.29E-09 5.79E-10
> 5.82E-10
> res: 2.25E-10 2.38E-09 9.00E-08 2.91E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
> res: 1.77E-13 1.57E-13 1.71E-13 4.04E-12 5.63E-12 2.58E-10 9.10E-14
> 7.15E-13
> res: 4.53E-14 6.81E-10 8.88E-08 2.30E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 250
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0151E+00 -1.0151E+00 -1.0151E+00 -5.7009E-01 -5.7009E-01 -5.7009E-01
> -5.4274E-01 -5.4274E-01 -5.3393E-01 -4.7358E-01 -4.7358E-01 -4.7338E-01
>
> ,Min el dens= 3.0683E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 8.5681175130853532E-004
> ETOT 25 -49.667568262249 -7.516E-04 8.568E-04 1.145E-01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4375246E-01 hartree
> findmin : lambda_predict 6.7329E-01 etotal_predict -4.9667571169E+01
> scfcge: actual 25-8-2 7.9175E-01 -4.966756826225E+01 5.9682E-02
> scfcge: predict 6.7329E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 25-9-0 0.0000E+00 -4.966681665301E+01 8.7194E-02
>
> ITER STEP NUMBER 26
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 26
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.86E-10 2.91E-10 2.91E-10 1.05E-08 8.06E-09 9.53E-09 2.67E-07
> 1.07E-06
> res: 3.83E-06 5.67E-10 8.44E-08 3.91E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
> -4.75E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 3.01E-12 8.88E-13 9.75E-13 6.71E-10 8.77E-10 7.84E-10 1.25E-07
> 9.02E-08
> res: 2.66E-06 1.66E-11 3.78E-08 1.59E-07
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
> -4.75E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 251
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0394E+00 -1.0291E+00 -1.0291E+00 -5.5115E-01 -5.5115E-01 -5.5115E-01
> -4.7452E-01 -4.7452E-01 -4.7449E-01 -4.6892E-01 -4.6892E-01 -4.6892E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 8.49E-10 3.55E-10 6.80E-10 6.38E-09 6.30E-09 5.47E-09 1.22E-08
> 1.59E-06
> res: 7.43E-06 7.91E-07 3.58E-06 2.76E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
> res: 7.86E-12 7.80E-13 5.36E-12 1.78E-09 1.62E-09 1.28E-09 1.15E-08
> 2.06E-07
> res: 6.75E-06 5.64E-07 4.62E-06 6.19E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 252
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0371E+00 -1.0290E+00 -1.0234E+00 -5.4817E-01 -5.4817E-01 -5.4774E-01
> -5.0510E-01 -4.7828E-01 -4.7817E-01 -4.7140E-01 -4.7116E-01 -4.7058E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.18E-09 3.54E-10 5.87E-10 5.26E-09 3.75E-09 1.55E-08 5.47E-09
> 2.18E-07
> res: 3.83E-06 9.22E-10 1.19E-08 7.56E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> res: 3.05E-12 3.21E-13 2.54E-12 2.57E-12 7.63E-11 2.56E-09 3.21E-11
> 5.40E-08
> res: 7.15E-07 1.07E-08 1.16E-07 2.47E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 253
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0363E+00 -1.0288E+00 -1.0157E+00 -5.4850E-01 -5.4479E-01 -5.4479E-01
> -5.3091E-01 -4.8423E-01 -4.8422E-01 -4.8092E-01 -4.7231E-01 -4.7114E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 9.15E-10 6.92E-10 6.48E-10 5.71E-09 6.09E-09 3.48E-09 1.40E-09
> 2.48E-08
> res: 5.62E-08 2.26E-06 1.91E-08 3.06E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.44E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> res: 4.61E-12 4.74E-12 1.97E-12 6.46E-10 1.40E-09 2.63E-10 3.17E-11
> 1.85E-08
> res: 8.46E-08 1.30E-06 1.34E-07 1.39E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.44E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 254
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0342E+00 -1.0245E+00 -1.0226E+00 -5.5154E-01 -5.4457E-01 -5.4438E-01
> -5.0794E-01 -5.0664E-01 -4.8779E-01 -4.7850E-01 -4.7749E-01 -4.6541E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 8.48E-10 6.69E-10 6.47E-10 6.22E-09 3.83E-09 2.61E-09 4.76E-09
> 2.34E-09
> res: 2.11E-09 2.18E-06 3.25E-05 7.96E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
> res: 6.17E-12 2.99E-12 2.49E-12 1.31E-09 2.09E-09 1.19E-10 2.29E-09
> 1.62E-09
> res: 4.49E-10 2.78E-07 1.70E-05 2.40E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 255
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0333E+00 -1.0236E+00 -1.0157E+00 -5.4965E-01 -5.4857E-01 -5.4033E-01
> -5.3682E-01 -5.0830E-01 -5.0113E-01 -4.8467E-01 -4.7776E-01 -4.6645E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.60E-10 6.50E-10 6.50E-10 7.69E-09 4.35E-09 1.52E-10 2.63E-10
> 3.79E-12
> res: 1.12E-09 1.86E-09 4.94E-08 1.42E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
> res: 3.55E-12 2.44E-12 2.89E-12 1.54E-09 9.30E-10 4.39E-14 3.85E-12
> 9.52E-14
> res: 1.27E-11 5.09E-11 3.85E-08 5.95E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 256
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0323E+00 -1.0157E+00 -1.0157E+00 -5.5133E-01 -5.5133E-01 -5.4309E-01
> -5.3783E-01 -5.3481E-01 -5.1350E-01 -4.8541E-01 -4.8541E-01 -4.6800E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 9.56E-10 5.28E-10 5.28E-10 5.39E-09 6.07E-09 1.06E-09 9.33E-10
> 9.89E-10
> res: 2.46E-09 4.22E-04 4.48E-07 2.50E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.87E-01 -4.77E-01 -4.74E-01
> res: 2.85E-12 1.76E-12 2.32E-12 1.90E-09 2.72E-09 1.06E-10 1.29E-10
> 6.55E-10
> res: 4.79E-09 3.48E-04 2.42E-07 5.38E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.88E-01 -4.77E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 257
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0281E+00 -1.0225E+00 -1.0225E+00 -5.5510E-01 -5.5510E-01 -5.3788E-01
> -5.0904E-01 -5.0904E-01 -5.0806E-01 -4.8792E-01 -4.7740E-01 -4.7506E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 8.64E-10 4.07E-10 5.77E-10 5.98E-09 4.55E-09 4.36E-09 1.20E-09
> 9.37E-10
> res: 5.22E-09 3.99E-09 1.28E-05 3.96E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.69E-01
> res: 3.95E-12 2.10E-12 2.12E-12 6.79E-10 1.39E-09 2.36E-09 4.49E-10
> 1.90E-09
> res: 4.78E-09 3.26E-10 8.47E-06 2.27E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 258
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0263E+00 -1.0223E+00 -1.0156E+00 -5.5869E-01 -5.5568E-01 -5.4619E-01
> -5.3973E-01 -5.0982E-01 -5.0525E-01 -4.9657E-01 -4.7527E-01 -4.7013E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.53E-10 4.65E-10 4.65E-10 6.11E-09 6.09E-09 5.96E-09 1.53E-10
> 2.69E-10
> res: 6.69E-10 4.24E-06 1.31E-08 4.69E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> res: 2.70E-12 5.05E-13 8.73E-13 2.15E-09 3.22E-09 1.37E-11 3.55E-14
> 3.69E-12
> res: 1.14E-10 1.82E-06 1.65E-08 3.17E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 259
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0242E+00 -1.0156E+00 -1.0156E+00 -5.6184E-01 -5.6184E-01 -5.5795E-01
> -5.4301E-01 -5.3785E-01 -5.0635E-01 -4.8815E-01 -4.7704E-01 -4.7701E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.64E-10 2.64E-10 2.64E-10 6.33E-09 6.33E-09 6.60E-09 1.53E-10
> 1.54E-10
> res: 9.01E-11 6.88E-09 6.18E-08 1.77E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 6.72E-13 7.70E-13 5.46E-13 1.37E-12 1.51E-12 1.80E-10 4.21E-14
> 1.23E-13
> res: 1.68E-14 6.55E-11 3.92E-08 1.34E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 260
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0154E+00 -1.0154E+00 -1.0154E+00 -5.7018E-01 -5.7018E-01 -5.7018E-01
> -5.4292E-01 -5.4292E-01 -5.3413E-01 -4.7377E-01 -4.7377E-01 -4.7365E-01
>
> ,Min el dens= 3.0949E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0771E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 5.3777942628873581E-004
> ETOT 26 -49.668178566609 -6.103E-04 5.378E-04 1.077E-01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4374904E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 26-9-off 4.1668E-01 -4.966817856661E+01 5.4020E-02,
> end=2
>
> ITER STEP NUMBER 27
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 27
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.84E-09 6.02E-10 6.00E-10 1.96E-09 1.95E-09 1.96E-09 9.42E-09
> 9.85E-08
> res: 1.41E-06 1.17E-10 2.26E-08 2.68E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 3.33E-12 8.44E-13 9.61E-13 3.63E-10 5.19E-10 6.85E-10 2.84E-08
> 1.44E-08
> res: 1.24E-06 3.70E-11 1.58E-08 4.66E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 261
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0392E+00 -1.0289E+00 -1.0289E+00 -5.5093E-01 -5.5093E-01 -5.5093E-01
> -4.7441E-01 -4.7441E-01 -4.7440E-01 -4.6869E-01 -4.6869E-01 -4.6869E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.76E-09 5.65E-10 9.30E-10 1.58E-09 1.47E-09 3.38E-09 3.16E-09
> 1.15E-07
> res: 5.02E-06 4.27E-07 3.28E-06 2.05E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> res: 4.96E-12 8.86E-13 3.71E-12 6.03E-10 1.02E-09 9.48E-10 1.01E-09
> 5.13E-08
> res: 4.90E-06 3.37E-07 4.18E-06 4.89E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 262
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0288E+00 -1.0233E+00 -5.4795E-01 -5.4795E-01 -5.4753E-01
> -5.0503E-01 -4.7814E-01 -4.7806E-01 -4.7119E-01 -4.7096E-01 -4.7036E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.66E-09 5.10E-10 9.16E-10 8.47E-09 8.14E-10 3.79E-09 8.59E-09
> 3.27E-08
> res: 8.53E-07 7.07E-10 7.77E-09 4.75E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> res: 3.82E-12 4.06E-13 3.12E-12 3.20E-12 1.64E-10 7.78E-10 1.24E-11
> 7.77E-08
> res: 2.36E-07 1.61E-09 2.04E-08 1.58E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 263
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0362E+00 -1.0287E+00 -1.0155E+00 -5.4837E-01 -5.4456E-01 -5.4456E-01
> -5.3075E-01 -4.8408E-01 -4.8408E-01 -4.8070E-01 -4.7209E-01 -4.7106E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.63E-09 1.01E-09 7.03E-10 2.81E-09 1.15E-09 2.23E-09 6.52E-09
> 3.82E-09
> res: 5.77E-08 2.36E-06 1.30E-08 2.92E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> res: 4.48E-12 3.83E-12 1.28E-12 1.30E-09 5.83E-10 1.21E-09 3.64E-09
> 9.81E-10
> res: 2.84E-08 1.06E-06 5.43E-08 1.37E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 264
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0340E+00 -1.0244E+00 -1.0225E+00 -5.5133E-01 -5.4434E-01 -5.4416E-01
> -5.0788E-01 -5.0658E-01 -4.8757E-01 -4.7835E-01 -4.7726E-01 -4.6529E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.53E-09 8.85E-10 8.53E-10 8.50E-09 1.32E-09 5.83E-10 7.73E-09
> 4.73E-09
> res: 6.64E-10 3.03E-07 2.01E-05 6.18E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.78E-01 -4.66E-01
> res: 3.10E-12 2.85E-12 2.12E-12 1.96E-09 1.14E-09 7.88E-11 2.12E-10
> 4.94E-09
> res: 4.49E-10 8.29E-08 1.06E-05 1.97E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.84E-01 -4.78E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 265
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0331E+00 -1.0235E+00 -1.0155E+00 -5.4947E-01 -5.4835E-01 -5.4010E-01
> -5.3672E-01 -5.0825E-01 -5.0091E-01 -4.8450E-01 -4.7761E-01 -4.6624E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.42E-09 7.73E-10 7.81E-10 3.45E-09 2.60E-09 1.22E-09 1.11E-09
> 8.15E-11
> res: 4.74E-10 2.53E-10 2.66E-08 1.23E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
> res: 1.43E-12 1.47E-12 1.79E-12 6.05E-10 1.88E-09 5.88E-14 3.20E-12
> 1.24E-13
> res: 6.91E-12 4.05E-11 1.90E-08 4.85E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 266
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0322E+00 -1.0155E+00 -1.0155E+00 -5.5112E-01 -5.5112E-01 -5.4303E-01
> -5.3778E-01 -5.3456E-01 -5.1329E-01 -4.8518E-01 -4.8518E-01 -4.6836E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.65E-09 6.43E-10 6.43E-10 1.79E-09 2.03E-09 9.97E-10 4.53E-09
> 4.65E-09
> res: 1.60E-08 2.91E-04 3.74E-07 1.23E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.89E-01 -4.77E-01 -4.76E-01
> res: 4.77E-12 1.26E-12 1.50E-12 1.28E-09 1.44E-09 1.83E-10 2.99E-09
> 3.37E-09
> res: 2.76E-08 2.27E-04 1.18E-07 2.81E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.89E-01 -4.77E-01 -4.76E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 267
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0279E+00 -1.0223E+00 -1.0223E+00 -5.5489E-01 -5.5489E-01 -5.3764E-01
> -5.0898E-01 -5.0898E-01 -5.0796E-01 -4.8912E-01 -4.7717E-01 -4.7601E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.52E-09 5.74E-10 8.03E-10 8.08E-10 2.55E-09 8.84E-10 2.91E-09
> 3.44E-09
> res: 1.55E-09 8.61E-10 8.50E-06 3.28E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.71E-01
> res: 3.14E-12 1.67E-12 1.63E-12 1.11E-10 8.17E-10 7.45E-10 3.39E-12
> 3.62E-09
> res: 3.68E-11 7.81E-10 5.79E-06 1.75E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 268
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0261E+00 -1.0222E+00 -1.0155E+00 -5.5848E-01 -5.5547E-01 -5.4597E-01
> -5.3967E-01 -5.0976E-01 -5.0520E-01 -4.9635E-01 -4.7505E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.31E-09 7.12E-10 7.08E-10 9.45E-10 9.30E-10 8.08E-10 1.31E-09
> 1.15E-09
> res: 1.33E-09 1.82E-06 1.19E-08 2.68E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> res: 2.47E-12 9.06E-13 1.75E-12 1.09E-09 1.12E-09 1.03E-11 5.81E-14
> 3.83E-12
> res: 3.70E-11 7.90E-07 6.98E-09 1.88E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 269
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0240E+00 -1.0154E+00 -1.0154E+00 -5.6164E-01 -5.6164E-01 -5.5775E-01
> -5.4295E-01 -5.3779E-01 -5.0630E-01 -4.8791E-01 -4.7679E-01 -4.7677E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 6.20E-10 6.20E-10 6.19E-10 1.70E-09 1.70E-09 7.04E-10 1.38E-09
> 1.38E-09
> res: 3.33E-10 7.20E-10 3.04E-08 1.07E-05
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
> res: 1.27E-12 1.54E-12 9.18E-13 1.25E-11 9.14E-12 3.41E-11 6.65E-14
> 8.35E-14
> res: 1.07E-13 1.26E-10 3.81E-08 8.01E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 270
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0152E+00 -1.0152E+00 -1.0152E+00 -5.6998E-01 -5.6998E-01 -5.6998E-01
> -5.4286E-01 -5.4286E-01 -5.3408E-01 -4.7351E-01 -4.7351E-01 -4.7344E-01
>
> ,Min el dens= 3.0974E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0781E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.8125818112302743E-004
> ETOT 27 -49.668572077397 -3.935E-04 2.813E-04 2.218E-01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4377305E-01 hartree
> findmin : lambda_predict -2.5887E-02 etotal_predict -4.9668591729E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 27-9-1 1.5565E-01 -4.966857207740E+01 1.1621E-01
> scfcge: predict -2.5887E-02 restart the algorithm
> scfcge:
> scfcge: start 27-10-0 0.0000E+00 -4.966857207740E+01 1.1621E-01
>
> ITER STEP NUMBER 28
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 28
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.69E-09 5.97E-10 5.99E-10 3.44E-08 3.52E-08 3.52E-08 5.28E-07
> 1.52E-06
> res: 1.74E-06 9.35E-11 1.01E-08 1.48E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 4.35E-12 6.73E-13 7.05E-13 7.75E-10 1.11E-09 1.37E-09 2.37E-08
> 2.60E-08
> res: 8.39E-07 5.90E-12 1.04E-08 2.59E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 271
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0393E+00 -1.0290E+00 -1.0290E+00 -5.5130E-01 -5.5130E-01 -5.5130E-01
> -4.7447E-01 -4.7447E-01 -4.7446E-01 -4.6887E-01 -4.6887E-01 -4.6887E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.64E-09 5.49E-10 1.20E-09 2.58E-08 3.23E-08 4.51E-08 9.48E-08
> 9.51E-07
> res: 4.12E-06 4.20E-07 2.97E-06 1.48E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
> res: 5.15E-12 6.19E-13 6.07E-12 2.60E-09 3.70E-09 2.15E-09 2.48E-09
> 6.15E-08
> res: 3.62E-06 2.48E-07 3.84E-06 4.00E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 272
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0370E+00 -1.0289E+00 -1.0234E+00 -5.4833E-01 -5.4833E-01 -5.4789E-01
> -5.0502E-01 -4.7822E-01 -4.7816E-01 -4.7137E-01 -4.7116E-01 -4.7055E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.58E-09 4.66E-10 1.14E-09 6.23E-08 1.35E-08 9.42E-08 6.23E-08
> 1.29E-07
> res: 1.52E-06 3.86E-10 5.21E-09 3.38E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> res: 3.29E-12 5.36E-13 4.80E-12 1.10E-12 7.93E-10 7.00E-09 4.46E-12
> 3.68E-08
> res: 1.66E-07 3.26E-11 2.12E-08 1.04E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 273
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0363E+00 -1.0288E+00 -1.0156E+00 -5.4853E-01 -5.4496E-01 -5.4496E-01
> -5.3096E-01 -4.8417E-01 -4.8416E-01 -4.8088E-01 -4.7227E-01 -4.7140E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.55E-09 1.28E-09 1.11E-09 6.52E-08 1.84E-08 2.18E-08 3.64E-08
> 4.46E-08
> res: 2.19E-08 1.13E-06 9.53E-09 2.83E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
> res: 5.49E-12 6.38E-12 2.10E-12 1.23E-09 3.07E-09 3.20E-09 1.41E-09
> 2.80E-09
> res: 1.98E-08 7.45E-07 4.36E-08 1.40E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 274
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0341E+00 -1.0245E+00 -1.0226E+00 -5.5170E-01 -5.4474E-01 -5.4455E-01
> -5.0785E-01 -5.0656E-01 -4.8775E-01 -4.7847E-01 -4.7744E-01 -4.6559E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.44E-09 1.21E-09 1.10E-09 7.07E-08 2.72E-08 8.98E-09 5.21E-08
> 3.67E-08
> res: 4.17E-09 1.05E-06 1.28E-05 5.40E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
> res: 3.95E-12 4.97E-12 3.60E-12 2.04E-09 3.38E-09 1.64E-10 1.85E-09
> 1.59E-09
> res: 9.06E-10 7.55E-08 6.61E-06 1.62E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 275
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0332E+00 -1.0235E+00 -1.0156E+00 -5.4974E-01 -5.4873E-01 -5.4051E-01
> -5.3679E-01 -5.0820E-01 -5.0108E-01 -4.8461E-01 -4.7787E-01 -4.6646E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.31E-09 1.04E-09 1.04E-09 5.83E-08 5.41E-08 5.61E-11 1.26E-10
> 1.26E-10
> res: 9.40E-10 1.29E-09 1.28E-08 8.63E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
> res: 1.75E-12 2.14E-12 1.95E-12 1.28E-09 1.45E-09 5.75E-13 1.49E-12
> 1.39E-13
> res: 6.61E-12 1.88E-11 9.76E-09 3.63E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 276
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0323E+00 -1.0156E+00 -1.0156E+00 -5.5150E-01 -5.5150E-01 -5.4297E-01
> -5.3772E-01 -5.3501E-01 -5.1344E-01 -4.8535E-01 -4.8535E-01 -4.6863E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.81E-09 1.10E-09 1.10E-09 4.61E-08 5.44E-08 4.14E-09 2.66E-08
> 2.39E-08
> res: 1.28E-08 1.62E-04 9.56E-08 5.44E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
> res: 6.72E-12 2.15E-12 2.20E-12 3.84E-09 3.84E-09 1.10E-09 9.97E-10
> 1.01E-09
> res: 1.09E-09 1.24E-04 5.20E-08 1.37E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 277
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0280E+00 -1.0224E+00 -1.0224E+00 -5.5524E-01 -5.5524E-01 -5.3808E-01
> -5.0893E-01 -5.0893E-01 -5.0798E-01 -4.8998E-01 -4.7739E-01 -4.7682E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.68E-09 1.09E-09 1.06E-09 2.09E-08 3.28E-08 2.09E-08 1.13E-08
> 1.49E-08
> res: 9.30E-09 1.32E-08 6.15E-06 2.50E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.72E-01
> res: 5.36E-12 1.65E-12 2.47E-12 1.63E-09 3.80E-09 2.34E-09 2.73E-10
> 1.04E-09
> res: 2.34E-09 2.36E-09 4.13E-06 1.24E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 278
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0262E+00 -1.0223E+00 -1.0156E+00 -5.5883E-01 -5.5581E-01 -5.4636E-01
> -5.3963E-01 -5.0970E-01 -5.0515E-01 -4.9655E-01 -4.7535E-01 -4.7258E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.47E-09 1.03E-09 1.03E-09 3.21E-08 2.94E-08 2.15E-08 5.51E-11
> 1.24E-10
> res: 2.61E-10 8.80E-07 1.96E-08 1.72E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> res: 5.25E-12 1.28E-12 1.45E-12 3.78E-09 4.24E-09 1.45E-11 6.19E-13
> 1.72E-12
> res: 4.58E-11 3.23E-07 3.44E-10 1.08E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 279
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0241E+00 -1.0155E+00 -1.0155E+00 -5.6198E-01 -5.6198E-01 -5.5808E-01
> -5.4288E-01 -5.3773E-01 -5.0624E-01 -4.8819E-01 -4.7704E-01 -4.7703E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.02E-09 1.02E-09 1.02E-09 2.21E-08 2.21E-08 2.22E-08 5.57E-11
> 5.57E-11
> res: 1.01E-10 2.21E-08 4.68E-08 6.71E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.15E-12 8.63E-13 1.24E-12 3.92E-12 4.58E-12 1.37E-10 6.59E-13
> 6.95E-13
> res: 2.27E-13 2.27E-11 1.11E-08 4.83E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 280
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0153E+00 -1.0153E+00 -1.0153E+00 -5.7030E-01 -5.7030E-01 -5.7030E-01
> -5.4280E-01 -5.4280E-01 -5.3403E-01 -4.7380E-01 -4.7380E-01 -4.7376E-01
>
> ,Min el dens= 3.0889E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0777E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.3738567113951157E-004
> ETOT 28 -49.668810200259 -2.381E-04 1.374E-04 1.014E-01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4376059E-01 hartree
> findmin : lambda_predict 3.9066E-01 etotal_predict -4.9668810700E+01
> scfcge: actual 28-10-1 2.9168E-01 -4.966881020026E+01 5.5323E-02
> scfcge: predict 3.9066E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 29
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 29
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.00E-10 7.49E-11 7.35E-11 6.12E-09 6.95E-09 7.09E-09 3.14E-07
> 4.44E-07
> res: 1.18E-06 1.00E-11 7.50E-09 6.68E-09
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 5.34E-13 1.20E-13 1.49E-13 4.84E-10 4.45E-10 5.53E-10 7.99E-09
> 8.95E-09
> res: 4.90E-07 7.49E-12 4.74E-09 1.95E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
> -4.74E-01
> ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 281
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0393E+00 -1.0290E+00 -1.0290E+00 -5.5140E-01 -5.5140E-01 -5.5140E-01
> -4.7447E-01 -4.7447E-01 -4.7447E-01 -4.6891E-01 -4.6891E-01 -4.6891E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.94E-10 6.86E-11 1.42E-10 6.62E-09 9.77E-09 1.20E-08 3.23E-08
> 4.88E-07
> res: 3.00E-06 2.99E-07 2.75E-06 1.15E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
> res: 6.80E-13 1.65E-13 8.13E-13 1.41E-09 1.69E-09 1.31E-09 1.31E-09
> 2.37E-08
> res: 2.67E-06 1.70E-07 3.51E-06 3.19E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 282
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0370E+00 -1.0289E+00 -1.0234E+00 -5.4844E-01 -5.4844E-01 -5.4800E-01
> -5.0500E-01 -4.7823E-01 -4.7819E-01 -4.7141E-01 -4.7122E-01 -4.7059E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.85E-10 5.32E-11 1.35E-10 7.21E-09 1.87E-09 4.51E-08 7.22E-09
> 1.66E-07
> res: 7.78E-07 4.81E-11 2.97E-09 2.25E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
> res: 5.62E-13 7.96E-14 5.67E-13 2.87E-13 4.35E-10 3.93E-09 3.31E-12
> 3.05E-08
> res: 8.15E-08 1.16E-10 1.43E-08 6.81E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 283
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0363E+00 -1.0288E+00 -1.0156E+00 -5.4857E-01 -5.4507E-01 -5.4507E-01
> -5.3101E-01 -4.8417E-01 -4.8417E-01 -4.8091E-01 -4.7231E-01 -4.7153E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.83E-10 1.50E-10 1.30E-10 1.29E-08 4.21E-09 6.92E-09 1.58E-08
> 1.07E-08
> res: 5.58E-09 8.35E-07 5.94E-09 2.98E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
> res: 7.45E-13 9.20E-13 5.19E-13 5.67E-10 1.76E-09 2.49E-09 3.59E-10
> 1.82E-09
> res: 1.02E-08 5.88E-07 3.12E-08 1.52E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 284
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0341E+00 -1.0245E+00 -1.0226E+00 -5.5180E-01 -5.4485E-01 -5.4466E-01
> -5.0782E-01 -5.0653E-01 -4.8779E-01 -4.7849E-01 -4.7748E-01 -4.6576E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.69E-10 1.45E-10 1.29E-10 1.59E-08 1.32E-08 1.09E-09 7.59E-09
> 2.87E-08
> res: 7.00E-10 5.26E-07 8.15E-06 4.42E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
> res: 7.71E-13 9.99E-13 4.63E-13 9.98E-10 2.41E-09 1.59E-10 9.04E-10
> 6.42E-10
> res: 6.16E-10 3.63E-08 4.17E-06 1.40E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 285
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0332E+00 -1.0236E+00 -1.0156E+00 -5.4981E-01 -5.4885E-01 -5.4064E-01
> -5.3680E-01 -5.0816E-01 -5.0112E-01 -4.8464E-01 -4.7795E-01 -4.6652E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.52E-10 1.21E-10 1.22E-10 1.99E-08 1.96E-08 6.62E-12 1.46E-11
> 1.45E-11
> res: 1.10E-10 1.51E-10 4.59E-09 6.48E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.69E-01
> res: 2.92E-13 4.46E-13 4.53E-13 6.98E-10 6.40E-10 9.18E-14 3.15E-13
> 2.79E-14
> res: 1.38E-12 1.92E-11 6.05E-09 2.74E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 286
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0323E+00 -1.0157E+00 -1.0157E+00 -5.5162E-01 -5.5162E-01 -5.4292E-01
> -5.3768E-01 -5.3515E-01 -5.1348E-01 -4.8539E-01 -4.8539E-01 -4.6883E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.12E-10 1.28E-10 1.28E-10 1.25E-08 1.37E-08 7.79E-10 1.35E-08
> 1.42E-08
> res: 5.61E-09 8.32E-05 3.08E-08 2.41E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
> res: 8.16E-13 3.93E-13 4.12E-13 1.82E-09 2.03E-09 3.85E-10 3.44E-10
> 3.58E-10
> res: 1.49E-09 6.33E-05 2.49E-08 6.68E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 287
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0281E+00 -1.0224E+00 -1.0224E+00 -5.5535E-01 -5.5535E-01 -5.3820E-01
> -5.0889E-01 -5.0889E-01 -5.0796E-01 -4.9038E-01 -4.7744E-01 -4.7716E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.98E-10 1.27E-10 1.25E-10 2.74E-09 5.85E-09 6.55E-09 1.29E-09
> 1.43E-08
> res: 2.84E-09 2.31E-09 4.41E-06 1.76E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.73E-01
> res: 6.75E-13 2.88E-13 3.16E-13 5.07E-10 1.85E-09 1.71E-09 7.50E-11
> 3.13E-10
> res: 1.36E-09 1.24E-09 3.06E-06 8.31E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 288
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0262E+00 -1.0223E+00 -1.0156E+00 -5.5892E-01 -5.5591E-01 -5.4647E-01
> -5.3960E-01 -5.0966E-01 -5.0511E-01 -4.9660E-01 -4.7544E-01 -4.7336E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.72E-10 1.20E-10 1.20E-10 7.85E-09 7.61E-09 2.48E-09 6.50E-12
> 1.43E-11
> res: 2.72E-11 3.77E-07 2.68E-09 1.02E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> res: 6.31E-13 2.16E-13 2.13E-13 2.14E-09 2.02E-09 4.02E-12 1.06E-13
> 3.74E-13
> res: 5.12E-11 1.32E-07 2.13E-10 6.30E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 289
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0241E+00 -1.0155E+00 -1.0155E+00 -5.6208E-01 -5.6208E-01 -5.5817E-01
> -5.4284E-01 -5.3769E-01 -5.0620E-01 -4.8826E-01 -4.7710E-01 -4.7710E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.18E-10 1.19E-10 1.18E-10 2.55E-09 2.55E-09 2.64E-09 6.57E-12
> 6.56E-12
> res: 1.17E-11 2.52E-09 2.06E-08 4.08E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.44E-13 1.48E-13 1.33E-13 6.80E-13 6.58E-13 8.73E-11 1.20E-13
> 1.27E-13
> res: 2.88E-14 3.53E-11 5.48E-09 2.90E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 290
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0153E+00 -1.0153E+00 -1.0153E+00 -5.7039E-01 -5.7039E-01 -5.7039E-01
> -5.4275E-01 -5.4275E-01 -5.3399E-01 -4.7388E-01 -4.7388E-01 -4.7385E-01
>
> ,Min el dens= 3.0775E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0773E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 8.3144515278753397E-005
> ETOT 29 -49.668936683038 -1.265E-04 8.314E-05 1.113E-01 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4375807E-01 hartree
> findmin : lambda_predict 3.6310E-01 etotal_predict -4.9668936797E+01
> scfcge: actual 29-10-2 3.9066E-01 -4.966893668304E+01 4.9794E-02
> scfcge: predict 3.6310E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 29-11-0 0.0000E+00 -4.966893668304E+01 4.9794E-02
>
> ITER STEP NUMBER 30
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 30
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.11E-09 4.30E-10 4.30E-10 1.24E-08 1.26E-08 1.42E-08 1.33E-07
> 2.09E-07
> res: 8.82E-07 7.36E-11 4.21E-09 3.82E-09
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 4.66E-12 1.18E-12 1.34E-12 5.14E-10 5.52E-10 5.72E-10 7.05E-09
> 7.68E-09
> res: 2.91E-07 2.20E-12 8.25E-09 3.46E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 291
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0395E+00 -1.0293E+00 -1.0293E+00 -5.5148E-01 -5.5148E-01 -5.5148E-01
> -4.7462E-01 -4.7462E-01 -4.7461E-01 -4.6917E-01 -4.6917E-01 -4.6917E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.26E-09 4.87E-10 9.00E-10 8.11E-09 8.42E-09 8.06E-09 4.53E-09
> 2.75E-07
> res: 2.22E-06 2.37E-07 2.54E-06 9.38E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.72E-01 -4.71E-01 -4.71E-01
> res: 7.02E-12 9.58E-13 5.76E-12 2.01E-09 1.98E-09 1.45E-09 2.85E-09
> 2.01E-08
> res: 1.95E-06 1.25E-07 3.22E-06 3.08E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.78E-01
> ene: -4.78E-01 -4.72E-01 -4.71E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 292
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0373E+00 -1.0291E+00 -1.0236E+00 -5.4851E-01 -5.4851E-01 -5.4807E-01
> -5.0511E-01 -4.7841E-01 -4.7838E-01 -4.7164E-01 -4.7146E-01 -4.7085E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.48E-09 4.90E-10 8.05E-10 1.23E-09 4.17E-09 1.27E-08 1.30E-09
> 1.85E-07
> res: 5.58E-07 2.79E-10 2.17E-09 1.48E-05
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.73E-01 -4.72E-01
> res: 2.82E-12 6.67E-13 4.07E-12 1.03E-12 6.86E-11 1.50E-09 1.02E-12
> 4.81E-08
> res: 8.14E-08 6.58E-12 2.65E-08 4.42E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.84E-01
> ene: -4.84E-01 -4.81E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 293
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0365E+00 -1.0290E+00 -1.0159E+00 -5.4864E-01 -5.4514E-01 -5.4514E-01
> -5.3109E-01 -4.8437E-01 -4.8437E-01 -4.8116E-01 -4.7256E-01 -4.7180E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.27E-09 9.31E-10 8.80E-10 1.19E-08 6.12E-09 3.49E-09 1.36E-09
> 1.92E-08
> res: 5.49E-09 6.36E-07 5.37E-09 3.31E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.66E-01
> res: 5.10E-12 5.44E-12 1.73E-12 8.72E-10 2.19E-09 3.32E-11 1.44E-09
> 6.92E-09
> res: 3.65E-09 5.00E-07 2.40E-08 1.72E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.66E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 294
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0343E+00 -1.0247E+00 -1.0228E+00 -5.5187E-01 -5.4492E-01 -5.4473E-01
> -5.0792E-01 -5.0666E-01 -4.8801E-01 -4.7866E-01 -4.7773E-01 -4.6614E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.21E-09 9.21E-10 8.30E-10 3.28E-09 4.57E-09 2.74E-09 2.13E-09
> 5.16E-09
> res: 1.97E-09 2.96E-07 5.22E-06 3.78E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
> res: 5.95E-12 3.51E-12 3.18E-12 2.49E-09 2.11E-09 1.51E-11 1.62E-09
> 3.09E-09
> res: 1.47E-10 6.02E-08 2.67E-06 1.24E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 295
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0334E+00 -1.0238E+00 -1.0159E+00 -5.4988E-01 -5.4892E-01 -5.4070E-01
> -5.3689E-01 -5.0828E-01 -5.0134E-01 -4.8485E-01 -4.7821E-01 -4.6678E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 9.14E-10 8.42E-10 8.42E-10 1.06E-08 1.25E-08 3.45E-10 3.14E-10
> 5.06E-12
> res: 1.14E-09 1.56E-09 4.23E-09 4.78E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
> res: 4.35E-12 2.35E-12 2.22E-12 2.73E-10 2.87E-10 1.19E-14 2.01E-12
> 7.50E-15
> res: 6.52E-12 1.01E-11 5.98E-09 2.06E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 296
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0325E+00 -1.0159E+00 -1.0159E+00 -5.5168E-01 -5.5168E-01 -5.4303E-01
> -5.3779E-01 -5.3520E-01 -5.1370E-01 -4.8563E-01 -4.8563E-01 -4.6914E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.36E-09 7.80E-10 7.81E-10 7.24E-09 7.08E-09 6.48E-10 2.10E-09
> 2.10E-09
> res: 4.95E-09 4.08E-05 3.03E-08 1.12E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.77E-01
> res: 5.06E-12 2.46E-12 2.56E-12 2.64E-09 2.71E-09 6.73E-12 2.01E-09
> 2.04E-09
> res: 6.92E-09 3.09E-05 3.05E-08 3.25E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 297
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0283E+00 -1.0227E+00 -1.0227E+00 -5.5542E-01 -5.5542E-01 -5.3825E-01
> -5.0900E-01 -5.0900E-01 -5.0812E-01 -4.9076E-01 -4.7767E-01 -4.7753E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.27E-09 6.71E-10 7.83E-10 6.27E-09 5.07E-09 4.32E-09 8.39E-10
> 2.84E-09
> res: 1.79E-09 4.43E-09 3.23E-06 1.15E-04
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.74E-01
> res: 4.11E-12 2.85E-12 2.38E-12 2.28E-10 2.26E-10 1.97E-09 7.53E-11
> 2.66E-09
> res: 1.79E-09 2.00E-10 2.26E-06 5.33E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 298
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0264E+00 -1.0225E+00 -1.0158E+00 -5.5901E-01 -5.5599E-01 -5.4654E-01
> -5.3970E-01 -5.0978E-01 -5.0523E-01 -4.9681E-01 -4.7565E-01 -4.7404E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 8.94E-10 7.21E-10 7.21E-10 6.65E-09 6.61E-09 6.39E-09 3.57E-10
> 3.27E-10
> res: 4.93E-10 1.69E-07 6.81E-09 6.03E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> res: 3.80E-12 7.89E-13 7.71E-13 2.37E-09 2.42E-09 7.16E-12 1.27E-14
> 2.12E-12
> res: 2.86E-12 6.37E-08 5.80E-10 3.59E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 299
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0243E+00 -1.0157E+00 -1.0157E+00 -5.6216E-01 -5.6216E-01 -5.5826E-01
> -5.4294E-01 -5.3780E-01 -5.0631E-01 -4.8844E-01 -4.7731E-01 -4.7731E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 5.83E-10 5.83E-10 5.83E-10 6.85E-09 6.85E-09 6.84E-09 3.69E-10
> 3.69E-10
> res: 1.42E-10 7.11E-09 1.07E-08 2.58E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 6.76E-13 6.67E-13 8.48E-13 1.02E-12 1.01E-12 1.46E-11 1.37E-14
> 1.48E-14
> res: 1.63E-14 7.18E-12 9.10E-09 1.64E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 300
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0156E+00 -1.0156E+00 -1.0156E+00 -5.7048E-01 -5.7048E-01 -5.7048E-01
> -5.4286E-01 -5.4286E-01 -5.3410E-01 -4.7407E-01 -4.7407E-01 -4.7405E-01
>
> ,Min el dens= 3.0621E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0769E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 5.3343033649211734E-005
> ETOT 30 -49.669007673389 -7.099E-05 5.334E-05 6.780E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4374597E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 30-11-off 2.9953E-01 -4.966900767339E+01 2.8081E-02,
> end=2
>
> ITER STEP NUMBER 31
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 31
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.92E-09 7.59E-10 7.58E-10 8.78E-08 8.95E-08 9.30E-08 6.78E-08
> 8.86E-08
> res: 7.20E-07 1.37E-10 7.95E-10 1.63E-09
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 8.69E-12 2.39E-12 1.49E-12 2.16E-10 3.87E-10 4.19E-10 1.95E-08
> 1.79E-08
> res: 1.91E-07 1.30E-12 1.01E-08 1.69E-08
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 301
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0398E+00 -1.0296E+00 -1.0296E+00 -5.5155E-01 -5.5155E-01 -5.5155E-01
> -4.7481E-01 -4.7481E-01 -4.7481E-01 -4.6953E-01 -4.6953E-01 -4.6953E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.29E-09 8.67E-10 1.60E-09 6.74E-08 7.58E-08 9.87E-08 3.91E-09
> 1.47E-07
> res: 1.63E-06 1.87E-07 2.38E-06 6.67E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.80E-11 2.08E-12 1.06E-11 2.83E-09 2.89E-09 3.53E-09 1.61E-09
> 2.89E-08
> res: 1.44E-06 1.15E-07 2.96E-06 3.26E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 302
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0376E+00 -1.0294E+00 -1.0239E+00 -5.4858E-01 -5.4858E-01 -5.4812E-01
> -5.0526E-01 -4.7866E-01 -4.7863E-01 -4.7195E-01 -4.7179E-01 -4.7121E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.80E-09 8.71E-10 1.42E-09 5.87E-09 1.13E-08 1.33E-07 5.98E-09
> 2.38E-07
> res: 3.94E-07 5.05E-10 1.49E-09 9.65E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> res: 5.39E-12 1.34E-12 7.22E-12 1.33E-12 7.55E-10 1.85E-09 1.57E-12
> 6.04E-08
> res: 7.87E-08 3.74E-12 3.80E-08 2.94E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 303
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0368E+00 -1.0293E+00 -1.0162E+00 -5.4873E-01 -5.4519E-01 -5.4519E-01
> -5.3117E-01 -4.8465E-01 -4.8465E-01 -4.8150E-01 -4.7291E-01 -4.7213E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.33E-09 1.66E-09 1.61E-09 9.65E-08 4.90E-08 1.28E-08 2.48E-09
> 2.72E-08
> res: 9.21E-09 5.12E-07 3.61E-09 3.76E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> res: 9.76E-12 9.94E-12 5.70E-12 1.74E-09 4.08E-09 2.68E-09 1.40E-10
> 2.31E-08
> res: 1.86E-09 4.55E-07 2.44E-08 1.99E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 304
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0346E+00 -1.0250E+00 -1.0231E+00 -5.5193E-01 -5.4497E-01 -5.4477E-01
> -5.0808E-01 -5.0683E-01 -4.8831E-01 -4.7890E-01 -4.7807E-01 -4.6664E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.24E-09 1.71E-09 1.51E-09 3.98E-08 4.33E-08 7.51E-09 1.48E-08
> 6.47E-09
> res: 5.08E-09 2.44E-07 3.32E-06 3.02E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.38E-11 7.23E-12 5.98E-12 5.42E-09 4.13E-09 2.10E-10 5.96E-09
> 8.67E-09
> res: 4.99E-09 1.20E-07 1.77E-06 1.17E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 305
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0337E+00 -1.0241E+00 -1.0162E+00 -5.4995E-01 -5.4897E-01 -5.4074E-01
> -5.3701E-01 -5.0845E-01 -5.0165E-01 -4.8515E-01 -4.7853E-01 -4.6712E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.58E-09 1.58E-09 1.58E-09 9.10E-08 8.81E-08 5.75E-10 5.43E-10
> 5.87E-12
> res: 2.17E-09 2.87E-09 4.04E-09 3.49E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
> res: 8.04E-12 8.08E-12 8.34E-12 1.19E-10 1.80E-10 1.91E-14 3.69E-12
> 3.93E-15
> res: 9.90E-12 1.19E-11 3.88E-10 1.53E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 306
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5173E-01 -5.5173E-01 -5.4318E-01
> -5.3795E-01 -5.3521E-01 -5.1400E-01 -4.8596E-01 -4.8596E-01 -4.6945E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.50E-09 1.40E-09 1.40E-09 5.67E-08 6.01E-08 1.69E-09 2.70E-09
> 2.73E-09
> res: 6.61E-09 1.97E-05 4.78E-08 5.35E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 8.95E-12 3.55E-12 5.25E-12 4.99E-09 5.82E-09 2.55E-11 1.83E-09
> 1.92E-09
> res: 4.89E-09 1.48E-05 7.95E-08 1.58E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 307
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0286E+00 -1.0230E+00 -1.0230E+00 -5.5549E-01 -5.5549E-01 -5.3827E-01
> -5.0917E-01 -5.0917E-01 -5.0834E-01 -4.9112E-01 -4.7797E-01 -4.7790E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.34E-09 1.17E-09 1.42E-09 1.74E-08 1.60E-08 2.50E-08 2.11E-09
> 4.99E-09
> res: 1.85E-09 1.25E-08 2.37E-06 7.32E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.74E-01
> res: 7.62E-12 6.67E-12 4.39E-12 1.64E-09 2.46E-09 5.49E-09 2.84E-10
> 7.73E-09
> res: 7.78E-10 1.28E-08 1.70E-06 3.35E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 308
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0267E+00 -1.0228E+00 -1.0161E+00 -5.5909E-01 -5.5605E-01 -5.4660E-01
> -5.3985E-01 -5.0994E-01 -5.0540E-01 -4.9709E-01 -4.7592E-01 -4.7461E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.54E-09 1.30E-09 1.30E-09 2.94E-08 2.96E-08 1.76E-08 5.94E-10
> 5.69E-10
> res: 8.80E-10 6.63E-08 2.22E-08 3.37E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 6.90E-12 2.56E-12 3.68E-12 5.62E-09 5.70E-09 1.14E-11 2.01E-14
> 3.78E-12
> res: 5.11E-12 6.56E-08 5.40E-09 2.37E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 309
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6224E-01 -5.6224E-01 -5.5835E-01
> -5.4309E-01 -5.3796E-01 -5.0648E-01 -4.8868E-01 -4.7758E-01 -4.7758E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 9.88E-10 9.88E-10 9.88E-10 1.88E-08 1.88E-08 1.88E-08 6.12E-10
> 6.12E-10
> res: 2.50E-10 1.96E-08 2.19E-08 1.68E-06
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 2.13E-12 1.74E-12 3.21E-12 1.64E-12 1.46E-12 9.97E-11 2.15E-14
> 2.23E-14
> res: 2.54E-14 6.79E-12 3.12E-08 9.25E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 310
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0159E+00 -1.0159E+00 -1.0159E+00 -5.7057E-01 -5.7057E-01 -5.7057E-01
> -5.4301E-01 -5.4301E-01 -5.3426E-01 -4.7430E-01 -4.7430E-01 -4.7429E-01
>
> ,Min el dens= 3.0469E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0765E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.3542150045153845E-005
> ETOT 31 -49.669047214592 -3.954E-05 3.354E-05 2.631E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4372867E-01 hartree
> findmin : lambda_predict 6.3927E-01 etotal_predict -4.9669047316E+01
> scfcge: actual 31-11-1 7.3820E-01 -4.966904721459E+01 1.1927E-02
> scfcge: predict 6.3927E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 32
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 32
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.03E-10 4.20E-11 4.30E-11 1.25E-09 9.61E-10 9.04E-10 1.21E-08
> 1.61E-08
> res: 2.29E-07 8.16E-12 3.09E-10 6.46E-10
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 3.57E-13 1.35E-13 1.79E-13 1.40E-11 1.42E-11 2.84E-11 3.57E-09
> 3.69E-09
> res: 7.66E-08 2.07E-12 1.86E-10 2.93E-09
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 311
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0397E+00 -1.0295E+00 -1.0295E+00 -5.5151E-01 -5.5151E-01 -5.5151E-01
> -4.7475E-01 -4.7475E-01 -4.7475E-01 -4.6942E-01 -4.6942E-01 -4.6942E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.27E-10 4.72E-11 9.11E-11 3.22E-10 3.21E-10 1.41E-10 1.93E-10
> 2.72E-08
> res: 1.10E-06 8.50E-08 2.21E-06 5.23E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 4.10E-13 1.15E-13 5.11E-13 1.54E-12 8.06E-11 8.71E-11 2.49E-10
> 5.35E-09
> res: 1.04E-06 6.21E-08 2.69E-06 2.60E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 312
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0375E+00 -1.0293E+00 -1.0238E+00 -5.4854E-01 -5.4854E-01 -5.4809E-01
> -5.0521E-01 -4.7858E-01 -4.7856E-01 -4.7186E-01 -4.7171E-01 -4.7111E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.48E-10 4.83E-11 7.58E-11 2.21E-10 5.01E-10 4.46E-09 2.27E-10
> 4.97E-08
> res: 4.70E-08 3.41E-11 5.91E-10 6.11E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> res: 3.46E-13 1.51E-13 3.84E-13 9.01E-14 8.24E-12 2.95E-10 1.45E-13
> 9.84E-09
> res: 1.95E-08 1.58E-11 1.32E-09 1.89E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 313
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0367E+00 -1.0292E+00 -1.0161E+00 -5.4869E-01 -5.4516E-01 -5.4516E-01
> -5.3113E-01 -4.8456E-01 -4.8456E-01 -4.8140E-01 -4.7281E-01 -4.7206E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.26E-10 9.63E-11 8.87E-11 1.33E-09 6.04E-10 8.63E-10 1.19E-10
> 5.00E-09
> res: 9.12E-10 4.12E-07 2.62E-09 4.30E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> res: 4.26E-13 4.47E-13 3.23E-13 1.62E-10 2.84E-10 3.92E-10 3.12E-11
> 4.12E-09
> res: 2.84E-09 3.64E-07 7.34E-09 2.31E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 314
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0346E+00 -1.0249E+00 -1.0230E+00 -5.5189E-01 -5.4494E-01 -5.4474E-01
> -5.0803E-01 -5.0677E-01 -4.8822E-01 -4.7883E-01 -4.7797E-01 -4.6671E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.19E-10 9.97E-11 8.06E-11 6.78E-10 5.25E-10 3.64E-10 8.49E-10
> 4.97E-10
> res: 3.93E-10 7.06E-08 2.14E-06 2.58E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
> res: 4.75E-13 4.78E-13 2.96E-13 1.67E-10 2.41E-10 4.61E-12 2.24E-10
> 5.11E-10
> res: 2.37E-11 3.31E-08 1.14E-06 9.93E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 315
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0337E+00 -1.0240E+00 -1.0161E+00 -5.4991E-01 -5.4893E-01 -5.4071E-01
> -5.3697E-01 -5.0839E-01 -5.0156E-01 -4.8506E-01 -4.7844E-01 -4.6703E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 8.57E-11 8.88E-11 8.69E-11 3.11E-09 2.93E-09 3.25E-11 2.94E-11
> 3.83E-13
> res: 1.16E-10 1.55E-10 3.27E-10 2.68E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
> res: 4.12E-13 1.75E-13 2.07E-13 7.05E-12 7.75E-12 1.49E-15 1.95E-13
> 2.39E-15
> res: 5.62E-13 2.87E-12 8.20E-10 1.16E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 316
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0327E+00 -1.0161E+00 -1.0161E+00 -5.5170E-01 -5.5170E-01 -5.4312E-01
> -5.3789E-01 -5.3518E-01 -5.1391E-01 -4.8587E-01 -4.8587E-01 -4.6949E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.34E-10 7.82E-11 7.63E-11 3.94E-10 5.26E-10 8.51E-11 9.71E-11
> 9.67E-11
> res: 6.42E-10 9.58E-06 1.69E-08 2.59E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 4.63E-13 2.22E-13 3.04E-13 1.13E-10 1.88E-10 4.32E-12 2.07E-12
> 4.98E-13
> res: 6.46E-10 7.18E-06 2.91E-08 7.66E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 317
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0285E+00 -1.0229E+00 -1.0229E+00 -5.5545E-01 -5.5545E-01 -5.3824E-01
> -5.0911E-01 -5.0911E-01 -5.0827E-01 -4.9109E-01 -4.7788E-01 -4.7784E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.25E-10 6.46E-11 7.56E-11 7.48E-10 6.98E-10 7.80E-10 1.15E-10
> 2.96E-10
> res: 1.90E-10 4.21E-10 1.77E-06 4.64E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 3.77E-13 2.88E-13 2.27E-13 3.05E-12 2.50E-10 4.14E-10 4.50E-12
> 3.00E-10
> res: 1.76E-10 1.02E-10 1.28E-06 2.10E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 318
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0266E+00 -1.0227E+00 -1.0160E+00 -5.5905E-01 -5.5601E-01 -5.4656E-01
> -5.3980E-01 -5.0989E-01 -5.0534E-01 -4.9701E-01 -4.7584E-01 -4.7471E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 8.37E-11 7.15E-11 7.09E-11 8.32E-10 8.56E-10 8.11E-10 3.36E-11
> 3.08E-11
> res: 4.67E-11 2.33E-08 3.17E-09 1.81E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.77E-01 -4.77E-01
> res: 3.56E-13 1.85E-13 1.89E-13 2.68E-10 3.01E-10 6.85E-13 1.65E-15
> 2.04E-13
> res: 2.80E-13 1.75E-08 3.14E-09 1.29E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.77E-01 -4.77E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 319
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0245E+00 -1.0159E+00 -1.0159E+00 -5.6220E-01 -5.6220E-01 -5.5831E-01
> -5.4304E-01 -5.3790E-01 -5.0643E-01 -4.8860E-01 -4.7749E-01 -4.7749E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 5.53E-11 5.52E-11 5.48E-11 8.70E-10 8.69E-10 9.22E-10 3.46E-11
> 3.46E-11
> res: 1.38E-11 9.12E-10 1.74E-09 9.80E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.62E-13 1.77E-13 1.85E-13 4.47E-13 1.25E-13 4.40E-12 1.91E-15
> 2.22E-15
> res: 1.67E-15 5.89E-12 1.43E-09 5.65E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 320
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7052E-01 -5.7052E-01 -5.7052E-01
> -5.4295E-01 -5.4295E-01 -5.3420E-01 -4.7423E-01 -4.7423E-01 -4.7422E-01
>
> ,Min el dens= 3.0420E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0763E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.3098377302116397E-005
> ETOT 32 -49.669069740903 -2.253E-05 2.310E-05 3.313E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4373239E-01 hartree
> findmin : lambda_predict 5.9453E-01 etotal_predict -4.9669069767E+01
> scfcge: actual 32-11-2 6.3927E-01 -4.966906974090E+01 1.3953E-02
> scfcge: predict 5.9453E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 32-12-0 0.0000E+00 -4.966906974090E+01 1.3953E-02
>
> ITER STEP NUMBER 33
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 33
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.04E-11 9.35E-12 9.42E-12 3.46E-09 3.73E-09 3.97E-09 4.86E-08
> 1.69E-08
> res: 1.46E-07 5.13E-12 1.09E-10 1.11E-10
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 7.94E-14 2.34E-14 2.72E-14 2.59E-11 2.70E-11 4.00E-11 6.95E-10
> 1.48E-09
> res: 3.66E-08 1.89E-13 7.02E-11 8.63E-10
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 321
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0398E+00 -1.0295E+00 -1.0295E+00 -5.5158E-01 -5.5158E-01 -5.5158E-01
> -4.7478E-01 -4.7478E-01 -4.7478E-01 -4.6945E-01 -4.6945E-01 -4.6945E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.14E-11 9.30E-12 1.87E-11 2.21E-09 2.43E-09 2.59E-09 7.08E-10
> 2.09E-08
> res: 8.33E-07 6.20E-08 2.02E-06 4.44E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.44E-13 2.75E-14 1.21E-13 2.47E-11 3.60E-11 1.88E-10 4.93E-10
> 1.63E-09
> res: 7.66E-07 4.05E-08 2.49E-06 2.28E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 322
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0375E+00 -1.0294E+00 -1.0238E+00 -5.4861E-01 -5.4861E-01 -5.4816E-01
> -5.0524E-01 -4.7861E-01 -4.7859E-01 -4.7189E-01 -4.7175E-01 -4.7113E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.16E-11 8.70E-12 1.34E-11 1.01E-09 6.45E-10 8.64E-09 1.02E-09
> 1.74E-08
> res: 2.67E-08 1.29E-11 2.09E-10 3.97E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> res: 1.15E-13 1.90E-14 6.06E-14 2.55E-13 1.51E-11 8.98E-11 4.86E-13
> 3.41E-09
> res: 7.84E-09 7.70E-12 1.55E-09 1.23E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 323
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0367E+00 -1.0292E+00 -1.0161E+00 -5.4874E-01 -5.4524E-01 -5.4524E-01
> -5.3119E-01 -4.8458E-01 -4.8458E-01 -4.8142E-01 -4.7283E-01 -4.7212E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.23E-11 2.08E-11 1.48E-11 5.67E-09 9.25E-10 6.05E-10 3.84E-10
> 2.09E-09
> res: 5.86E-10 3.48E-07 1.21E-09 4.97E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> res: 1.37E-13 1.14E-13 7.31E-14 1.37E-10 8.83E-11 9.74E-11 3.02E-10
> 1.04E-09
> res: 6.01E-10 3.03E-07 5.51E-09 2.67E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 324
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0346E+00 -1.0249E+00 -1.0230E+00 -5.5197E-01 -5.4501E-01 -5.4482E-01
> -5.0805E-01 -5.0680E-01 -4.8825E-01 -4.7886E-01 -4.7799E-01 -4.6694E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.27E-11 1.92E-11 1.25E-11 1.36E-09 1.25E-09 4.40E-10 7.67E-10
> 3.47E-10
> res: 1.69E-10 4.36E-08 1.41E-06 2.28E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
> res: 1.44E-13 1.19E-13 4.91E-14 1.87E-10 1.55E-10 2.42E-13 1.32E-10
> 1.47E-10
> res: 3.38E-11 1.29E-08 7.45E-07 8.79E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 325
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0337E+00 -1.0240E+00 -1.0161E+00 -5.4997E-01 -5.4901E-01 -5.4079E-01
> -5.3700E-01 -5.0841E-01 -5.0158E-01 -4.8509E-01 -4.7848E-01 -4.6707E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.17E-11 1.19E-11 1.19E-11 7.19E-09 6.91E-09 1.34E-11 1.88E-11
> 8.64E-12
> res: 1.91E-11 2.07E-11 2.80E-11 2.00E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 8.74E-14 7.61E-14 7.72E-14 3.29E-11 4.84E-11 3.69E-16 1.00E-13
> 9.88E-15
> res: 3.72E-13 1.76E-12 9.35E-11 8.69E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 326
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0327E+00 -1.0161E+00 -1.0161E+00 -5.5177E-01 -5.5177E-01 -5.4315E-01
> -5.3791E-01 -5.3527E-01 -5.1393E-01 -4.8589E-01 -4.8589E-01 -4.6958E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.04E-11 1.44E-11 1.44E-11 2.81E-09 2.30E-09 1.62E-10 1.40E-10
> 1.40E-10
> res: 5.46E-11 4.62E-06 5.53E-09 1.26E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 9.19E-14 5.25E-14 5.22E-14 8.92E-11 8.95E-11 2.14E-13 1.84E-10
> 1.82E-10
> res: 5.00E-11 3.46E-06 1.09E-08 3.72E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 327
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0285E+00 -1.0229E+00 -1.0229E+00 -5.5552E-01 -5.5552E-01 -5.3833E-01
> -5.0913E-01 -5.0913E-01 -5.0829E-01 -4.9113E-01 -4.7791E-01 -4.7790E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.17E-11 1.40E-11 1.20E-11 1.01E-09 8.90E-10 8.90E-10 1.80E-10
> 5.10E-11
> res: 1.05E-10 6.34E-10 1.32E-06 2.91E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.02E-13 5.25E-14 3.52E-14 2.12E-11 2.18E-11 1.36E-10 5.10E-13
> 1.06E-10
> res: 3.85E-11 1.23E-10 9.39E-07 1.31E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 328
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0267E+00 -1.0227E+00 -1.0160E+00 -5.5911E-01 -5.5608E-01 -5.4664E-01
> -5.3982E-01 -5.0991E-01 -5.0536E-01 -4.9704E-01 -4.7590E-01 -4.7487E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.21E-11 1.15E-11 1.15E-11 1.12E-09 1.25E-09 9.99E-10 1.37E-11
> 1.92E-11
> res: 1.82E-11 1.09E-08 1.22E-09 1.10E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.23E-13 1.90E-14 1.47E-14 1.17E-10 1.51E-10 3.98E-13 3.63E-16
> 1.02E-13
> res: 1.52E-13 6.48E-09 1.12E-09 7.62E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 329
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6226E-01 -5.6226E-01 -5.5837E-01
> -5.4306E-01 -5.3792E-01 -5.0644E-01 -4.8865E-01 -4.7754E-01 -4.7754E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.10E-11 1.10E-11 1.11E-11 1.06E-09 1.06E-09 1.06E-09 1.40E-11
> 1.40E-11
> res: 8.98E-12 1.05E-09 1.10E-09 5.86E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.65E-14 8.16E-15 1.07E-14 4.41E-13 5.40E-13 7.94E-13 3.43E-16
> 4.31E-16
> res: 1.13E-15 2.47E-12 1.43E-10 3.46E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 330
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7058E-01 -5.7058E-01 -5.7058E-01
> -5.4298E-01 -5.4298E-01 -5.3423E-01 -4.7428E-01 -4.7428E-01 -4.7428E-01
>
> ,Min el dens= 3.0381E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.6714109121618167E-005
> ETOT 33 -49.669083697570 -1.396E-05 2.671E-05 2.850E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4372889E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 33-12-off 3.1906E-01 -4.966908369757E+01 9.5742E-03,
> end=2
>
> ITER STEP NUMBER 34
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 34
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.00E-10 8.86E-11 8.86E-11 1.27E-09 1.21E-09 1.12E-09 1.93E-08
> 2.86E-08
> res: 1.38E-07 1.96E-11 3.35E-11 4.13E-11
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 9.81E-13 2.29E-13 2.16E-13 1.32E-10 1.66E-10 1.49E-10 1.56E-09
> 2.37E-09
> res: 1.93E-08 4.02E-13 8.66E-11 5.71E-10
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 331
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0296E+00 -1.0296E+00 -5.5163E-01 -5.5163E-01 -5.5163E-01
> -4.7485E-01 -4.7485E-01 -4.7485E-01 -4.6957E-01 -4.6957E-01 -4.6957E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.29E-10 9.14E-11 1.61E-10 8.83E-10 8.89E-10 4.60E-10 5.53E-10
> 2.30E-08
> res: 6.32E-07 5.16E-08 1.86E-06 3.90E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.33E-12 2.00E-13 9.39E-13 2.25E-10 2.58E-10 3.27E-10 2.48E-10
> 3.48E-09
> res: 5.69E-07 3.09E-08 2.28E-06 2.17E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 332
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0376E+00 -1.0295E+00 -1.0239E+00 -5.4866E-01 -5.4866E-01 -5.4821E-01
> -5.0529E-01 -4.7869E-01 -4.7868E-01 -4.7200E-01 -4.7187E-01 -4.7125E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.68E-10 8.84E-11 1.55E-10 1.00E-10 4.49E-10 1.75E-09 1.03E-10
> 2.42E-08
> res: 3.85E-08 7.12E-11 2.39E-10 2.59E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 6.72E-13 1.20E-13 7.36E-13 3.59E-13 5.20E-12 1.64E-10 5.16E-13
> 7.23E-09
> res: 1.05E-08 6.80E-13 8.71E-09 8.02E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 333
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0368E+00 -1.0293E+00 -1.0162E+00 -5.4878E-01 -5.4529E-01 -5.4529E-01
> -5.3124E-01 -4.8468E-01 -4.8468E-01 -4.8153E-01 -4.7295E-01 -4.7223E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.20E-10 1.60E-10 1.50E-10 6.97E-10 5.75E-10 4.19E-10 1.49E-10
> 3.31E-09
> res: 4.99E-10 2.95E-07 1.04E-09 5.71E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> res: 8.66E-13 8.22E-13 4.41E-13 2.35E-10 3.48E-10 5.10E-11 1.32E-10
> 1.95E-09
> res: 4.94E-11 2.60E-07 5.56E-09 3.07E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 334
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0347E+00 -1.0250E+00 -1.0231E+00 -5.5202E-01 -5.4506E-01 -5.4487E-01
> -5.0811E-01 -5.0686E-01 -4.8835E-01 -4.7894E-01 -4.7811E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.90E-10 1.50E-10 1.55E-10 2.98E-10 5.03E-10 3.00E-10 2.67E-10
> 1.44E-09
> res: 2.88E-10 4.31E-08 9.25E-07 2.04E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 9.46E-13 4.35E-13 6.36E-13 3.27E-10 3.43E-10 6.49E-13 2.46E-10
> 3.10E-10
> res: 9.94E-12 1.91E-08 4.99E-07 8.11E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 335
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0338E+00 -1.0241E+00 -1.0162E+00 -5.5002E-01 -5.4906E-01 -5.4084E-01
> -5.3706E-01 -5.0847E-01 -5.0169E-01 -4.8519E-01 -4.7860E-01 -4.6719E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.10E-10 1.49E-10 1.49E-10 1.58E-09 9.65E-10 6.41E-11 4.64E-11
> 3.46E-12
> res: 2.13E-10 2.57E-10 2.25E-10 1.47E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 5.63E-13 4.32E-13 3.64E-13 9.91E-11 1.43E-10 3.11E-15 3.49E-13
> 5.06E-15
> res: 2.36E-12 2.40E-12 2.86E-12 6.47E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 336
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5182E-01 -5.5182E-01 -5.4320E-01
> -5.3797E-01 -5.3532E-01 -5.1403E-01 -4.8601E-01 -4.8601E-01 -4.6969E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.31E-10 1.29E-10 1.29E-10 7.28E-10 7.25E-10 1.12E-10 2.32E-10
> 2.33E-10
> res: 6.41E-10 2.22E-06 4.34E-09 6.12E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 7.80E-13 3.73E-13 3.44E-13 4.26E-10 4.31E-10 3.90E-13 1.92E-10
> 1.99E-10
> res: 2.05E-11 1.66E-06 1.20E-08 1.82E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 337
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0286E+00 -1.0230E+00 -1.0230E+00 -5.5558E-01 -5.5558E-01 -5.3837E-01
> -5.0919E-01 -5.0919E-01 -5.0836E-01 -4.9123E-01 -4.7802E-01 -4.7801E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.94E-10 1.06E-10 1.41E-10 6.95E-10 5.63E-10 4.75E-10 1.05E-10
> 4.77E-10
> res: 1.35E-10 4.46E-10 9.47E-07 1.80E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 5.10E-13 4.39E-13 5.14E-13 1.38E-11 8.14E-12 2.75E-10 6.58E-13
> 2.58E-10
> res: 2.22E-11 1.50E-11 6.62E-07 8.10E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 338
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0228E+00 -1.0161E+00 -5.5916E-01 -5.5613E-01 -5.4669E-01
> -5.3988E-01 -5.0996E-01 -5.0542E-01 -4.9714E-01 -4.7600E-01 -4.7504E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.12E-10 1.20E-10 1.20E-10 7.61E-10 7.68E-10 7.35E-10 6.59E-11
> 4.70E-11
> res: 6.26E-11 4.59E-09 9.32E-10 6.39E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 3.61E-13 1.50E-13 1.71E-13 3.86E-10 3.94E-10 2.30E-12 3.77E-15
> 3.55E-13
> res: 4.52E-13 5.85E-09 6.81E-10 4.75E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 339
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6231E-01 -5.6231E-01 -5.5843E-01
> -5.4312E-01 -5.3798E-01 -5.0650E-01 -4.8874E-01 -4.7764E-01 -4.7764E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 8.55E-11 8.55E-11 8.55E-11 7.85E-10 7.85E-10 7.85E-10 6.77E-11
> 6.77E-11
> res: 2.23E-11 8.20E-10 8.54E-10 3.64E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 8.89E-14 1.40E-13 1.10E-13 5.69E-13 4.55E-13 6.93E-13 4.11E-15
> 4.20E-15
> res: 3.67E-15 1.86E-12 7.96E-11 2.02E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 340
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0159E+00 -1.0159E+00 -1.0159E+00 -5.7064E-01 -5.7064E-01 -5.7064E-01
> -5.4303E-01 -5.4303E-01 -5.3428E-01 -4.7438E-01 -4.7438E-01 -4.7437E-01
>
> ,Min el dens= 3.0321E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0758E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.0721874936654722E-005
> ETOT 34 -49.669092789951 -9.092E-06 3.072E-05 1.963E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4372148E-01 hartree
> findmin : lambda_predict 2.7664E-01 etotal_predict -4.9669092866E+01
> scfcge: actual 34-12-1 4.4733E-01 -4.966909278995E+01 5.9584E-03
> scfcge: predict 2.7664E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 35
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 35
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 3.34E-11 1.75E-11 1.74E-11 4.60E-11 4.87E-11 4.79E-11 1.37E-10
> 4.27E-10
> res: 2.61E-08 5.06E-12 7.18E-12 9.57E-12
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 1.30E-13 3.47E-14 3.46E-14 4.39E-11 4.51E-11 4.75E-11 3.48E-10
> 9.16E-10
> res: 6.55E-09 1.97E-12 8.34E-12 8.98E-11
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 341
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0398E+00 -1.0295E+00 -1.0295E+00 -5.5158E-01 -5.5158E-01 -5.5158E-01
> -4.7481E-01 -4.7481E-01 -4.7481E-01 -4.6950E-01 -4.6950E-01 -4.6950E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 3.69E-11 1.63E-11 2.76E-11 5.25E-11 5.52E-11 1.02E-10 4.69E-11
> 1.29E-09
> res: 4.50E-07 2.48E-08 1.73E-06 3.41E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.67E-13 3.71E-14 1.20E-13 5.10E-11 5.24E-11 4.93E-11 3.91E-13
> 5.26E-10
> res: 4.22E-07 1.82E-08 2.10E-06 1.85E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 342
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0375E+00 -1.0294E+00 -1.0239E+00 -5.4861E-01 -5.4861E-01 -5.4816E-01
> -5.0525E-01 -4.7864E-01 -4.7864E-01 -4.7194E-01 -4.7182E-01 -4.7119E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 3.90E-11 1.47E-11 2.94E-11 1.05E-10 2.75E-11 7.62E-11 1.06E-10
> 4.01E-09
> res: 6.48E-09 1.83E-11 3.38E-10 1.66E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> res: 1.11E-13 2.56E-14 1.30E-13 3.56E-14 8.63E-13 3.92E-11 5.12E-14
> 9.57E-10
> res: 1.60E-09 1.64E-12 9.04E-10 5.20E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 343
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0368E+00 -1.0293E+00 -1.0161E+00 -5.4874E-01 -5.4523E-01 -5.4523E-01
> -5.3119E-01 -4.8463E-01 -4.8463E-01 -4.8148E-01 -4.7289E-01 -4.7218E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 3.55E-11 2.70E-11 2.28E-11 1.02E-10 3.26E-11 6.25E-11 5.41E-11
> 5.70E-10
> res: 7.51E-11 2.38E-07 7.40E-10 6.53E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> res: 1.33E-13 1.12E-13 4.33E-14 5.77E-11 6.10E-11 3.08E-11 2.13E-11
> 5.03E-10
> res: 5.23E-11 2.14E-07 2.14E-09 3.50E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 344
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0346E+00 -1.0250E+00 -1.0231E+00 -5.5196E-01 -5.4501E-01 -5.4481E-01
> -5.0807E-01 -5.0682E-01 -4.8829E-01 -4.7889E-01 -4.7805E-01 -4.6749E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 3.38E-11 2.30E-11 2.82E-11 1.16E-10 3.22E-11 1.90E-11 1.20E-10
> 5.06E-11
> res: 3.24E-11 1.17E-08 6.12E-07 1.83E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.03E-13 7.33E-14 1.11E-13 5.58E-11 4.92E-11 4.64E-13 4.49E-11
> 5.40E-11
> res: 1.40E-11 4.62E-09 3.30E-07 7.28E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 345
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0337E+00 -1.0241E+00 -1.0162E+00 -5.4997E-01 -5.4900E-01 -5.4078E-01
> -5.3702E-01 -5.0843E-01 -5.0163E-01 -4.8513E-01 -4.7854E-01 -4.6713E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.92E-11 2.45E-11 2.47E-11 6.72E-11 8.54E-11 3.63E-12 1.65E-12
> 3.26E-12
> res: 2.84E-11 2.06E-11 2.05E-11 1.11E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 5.79E-14 5.03E-14 5.30E-14 5.72E-11 5.74E-11 6.19E-15 3.09E-14
> 4.48E-15
> res: 7.93E-13 1.16E-12 1.18E-12 4.85E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 346
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5176E-01 -5.5176E-01 -5.4316E-01
> -5.3793E-01 -5.3526E-01 -5.1398E-01 -4.8595E-01 -4.8595E-01 -4.6970E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 3.87E-11 1.99E-11 1.99E-11 5.47E-11 5.45E-11 3.44E-11 3.47E-11
> 3.25E-11
> res: 1.18E-10 1.07E-06 2.08E-09 3.00E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 1.39E-13 4.75E-14 4.79E-14 6.43E-11 6.08E-11 1.03E-13 1.70E-11
> 1.60E-11
> res: 5.18E-12 7.98E-07 4.01E-09 8.85E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 347
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0286E+00 -1.0229E+00 -1.0229E+00 -5.5552E-01 -5.5552E-01 -5.3832E-01
> -5.0915E-01 -5.0915E-01 -5.0832E-01 -4.9119E-01 -4.7796E-01 -4.7795E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 3.50E-11 1.69E-11 2.56E-11 2.75E-11 4.26E-11 3.20E-11 2.13E-11
> 4.25E-11
> res: 2.67E-11 4.37E-11 6.63E-07 1.12E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 9.23E-14 5.61E-14 9.48E-14 2.17E-12 2.89E-12 2.94E-11 2.29E-13
> 2.69E-11
> res: 1.24E-12 3.60E-11 4.57E-07 5.03E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 348
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0267E+00 -1.0228E+00 -1.0161E+00 -5.5911E-01 -5.5608E-01 -5.4663E-01
> -5.3984E-01 -5.0993E-01 -5.0538E-01 -4.9708E-01 -4.7594E-01 -4.7502E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.69E-11 2.05E-11 2.05E-11 2.51E-11 2.54E-11 2.86E-11 3.71E-12
> 1.87E-12
> res: 3.92E-12 1.49E-09 3.53E-10 3.62E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 8.27E-14 5.29E-14 5.41E-14 1.56E-11 2.73E-11 3.54E-13 7.23E-15
> 3.18E-14
> res: 6.09E-14 1.69E-09 1.54E-10 2.76E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 349
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6226E-01 -5.6226E-01 -5.5838E-01
> -5.4308E-01 -5.3794E-01 -5.0647E-01 -4.8868E-01 -4.7758E-01 -4.7758E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.59E-11 1.57E-11 1.58E-11 2.10E-11 2.09E-11 2.13E-11 3.85E-12
> 3.85E-12
> res: 6.09E-12 2.08E-11 5.78E-11 2.18E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 5.09E-14 5.42E-14 5.33E-14 3.25E-13 3.16E-13 4.46E-13 7.93E-15
> 8.13E-15
> res: 2.98E-16 8.12E-12 1.04E-10 1.23E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 350
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7059E-01 -5.7059E-01 -5.7059E-01
> -5.4299E-01 -5.4299E-01 -5.3424E-01 -4.7431E-01 -4.7431E-01 -4.7431E-01
>
> ,Min el dens= 3.0300E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0757E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.5040149715678213E-005
> ETOT 35 -49.669098956756 -6.167E-06 3.504E-05 2.747E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4372579E-01 hartree
> findmin : lambda_predict 9.7340E-01 etotal_predict -4.9669099203E+01
> scfcge: actual 35-12-2 2.7664E-01 -4.966909895676E+01 8.9490E-03
> scfcge: predict 9.7340E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 36
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 36
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.81E-10 2.89E-10 2.89E-10 8.20E-10 8.20E-10 8.18E-10 1.50E-07
> 1.39E-07
> res: 2.61E-07 8.58E-11 8.82E-11 8.50E-11
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 2.23E-12 4.16E-13 3.29E-13 1.86E-10 1.95E-10 1.86E-10 1.08E-09
> 2.36E-09
> res: 4.57E-09 2.87E-12 3.53E-13 8.14E-13
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 351
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5178E-01 -5.5178E-01 -5.5178E-01
> -4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6973E-01 -4.6973E-01 -4.6973E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 6.28E-10 2.71E-10 4.67E-10 7.15E-10 6.96E-10 1.14E-09 3.07E-09
> 4.39E-08
> res: 3.82E-07 4.15E-08 1.60E-06 2.74E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 3.34E-12 4.24E-13 2.13E-12 6.98E-11 8.37E-11 1.11E-12 6.21E-10
> 5.45E-09
> res: 3.19E-07 2.04E-08 1.93E-06 1.89E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 352
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4881E-01 -5.4881E-01 -5.4835E-01
> -5.0539E-01 -4.7882E-01 -4.7881E-01 -4.7216E-01 -4.7205E-01 -4.7142E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 6.47E-10 2.42E-10 4.97E-10 1.75E-09 4.66E-10 2.65E-10 1.77E-09
> 2.95E-08
> res: 3.73E-08 2.92E-10 4.04E-10 1.09E-06
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 1.81E-12 2.46E-13 2.18E-12 5.56E-13 4.22E-12 1.14E-10 6.85E-13
> 1.05E-08
> res: 1.05E-08 3.18E-13 1.40E-09 3.37E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 353
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0295E+00 -1.0163E+00 -5.4890E-01 -5.4544E-01 -5.4544E-01
> -5.3136E-01 -4.8481E-01 -4.8481E-01 -4.8169E-01 -4.7311E-01 -4.7241E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 6.18E-10 4.65E-10 3.80E-10 7.96E-10 5.88E-10 5.92E-10 1.60E-09
> 3.39E-09
> res: 9.63E-10 2.30E-07 6.02E-10 7.31E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.68E-01
> res: 2.28E-12 1.98E-12 5.26E-13 5.68E-11 5.38E-11 1.11E-10 3.67E-10
> 1.68E-09
> res: 4.26E-10 1.86E-07 3.32E-09 3.91E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 354
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5216E-01 -5.4521E-01 -5.4501E-01
> -5.0820E-01 -5.0695E-01 -4.8850E-01 -4.7908E-01 -4.7827E-01 -4.6802E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 5.61E-10 3.76E-10 4.74E-10 1.40E-09 6.92E-10 3.25E-10 1.29E-09
> 5.19E-09
> res: 4.49E-10 3.53E-08 4.08E-07 1.70E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.81E-12 6.91E-13 1.88E-12 1.37E-10 7.70E-11 2.81E-12 3.15E-12
> 4.48E-10
> res: 1.32E-11 1.91E-08 2.28E-07 6.95E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 355
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0243E+00 -1.0164E+00 -5.5015E-01 -5.4920E-01 -5.4099E-01
> -5.3716E-01 -5.0856E-01 -5.0184E-01 -4.8533E-01 -4.7876E-01 -4.6737E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.89E-10 4.08E-10 4.08E-10 5.00E-10 4.92E-10 5.98E-11 2.64E-11
> 5.43E-11
> res: 4.73E-10 3.41E-10 3.41E-10 8.02E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 9.02E-13 4.33E-13 4.28E-13 7.20E-10 7.23E-10 1.02E-13 4.91E-13
> 6.38E-14
> res: 1.31E-11 6.05E-12 7.39E-12 3.57E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 356
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0330E+00 -1.0164E+00 -1.0164E+00 -5.5196E-01 -5.5196E-01 -5.4329E-01
> -5.3806E-01 -5.3547E-01 -5.1418E-01 -4.8616E-01 -4.8616E-01 -4.6985E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 6.60E-10 3.34E-10 3.34E-10 3.92E-10 3.87E-10 5.65E-10 1.32E-09
> 1.32E-09
> res: 1.84E-09 5.15E-07 8.60E-10 1.45E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 2.36E-12 3.27E-13 2.87E-13 1.00E-11 1.08E-11 5.98E-13 3.90E-10
> 3.89E-10
> res: 1.00E-11 3.92E-07 9.74E-10 4.40E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 357
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5571E-01 -5.5571E-01 -5.3852E-01
> -5.0928E-01 -5.0928E-01 -5.0847E-01 -4.9137E-01 -4.7818E-01 -4.7818E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.84E-10 2.83E-10 4.30E-10 3.60E-10 6.49E-10 3.37E-10 3.56E-10
> 1.57E-09
> res: 4.15E-10 5.27E-10 4.66E-07 6.88E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.49E-12 6.55E-13 1.60E-12 7.31E-12 3.14E-12 4.89E-11 9.22E-13
> 3.79E-10
> res: 2.49E-11 1.37E-11 3.08E-07 3.14E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 358
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5930E-01 -5.5626E-01 -5.4683E-01
> -5.3997E-01 -5.1005E-01 -5.0551E-01 -4.9730E-01 -4.7618E-01 -4.7528E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.51E-10 3.43E-10 3.43E-10 3.40E-10 3.42E-10 4.89E-10 6.10E-11
> 2.94E-11
> res: 6.30E-11 1.02E-09 3.65E-10 2.28E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.13E-12 2.79E-13 2.78E-13 2.45E-11 2.48E-11 5.99E-12 1.20E-13
> 5.06E-13
> res: 8.59E-13 1.45E-09 2.44E-11 1.94E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 359
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6245E-01 -5.6245E-01 -5.5856E-01
> -5.4320E-01 -5.3806E-01 -5.0659E-01 -4.8891E-01 -4.7781E-01 -4.7781E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.65E-10 2.65E-10 2.65E-10 3.55E-10 3.55E-10 3.56E-10 6.34E-11
> 6.33E-11
> res: 1.02E-10 3.17E-10 2.45E-10 1.40E-07
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
> res: 2.44E-13 2.44E-13 2.43E-13 2.89E-12 2.51E-12 2.40E-12 1.31E-13
> 1.31E-13
> res: 4.46E-15 1.25E-12 4.15E-12 6.95E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 360
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7077E-01 -5.7077E-01 -5.7077E-01
> -5.4312E-01 -5.4312E-01 -5.3437E-01 -4.7455E-01 -4.7455E-01 -4.7455E-01
>
> ,Min el dens= 3.0246E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0754E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.9051967474128659E-005
> ETOT 36 -49.669102998145 -4.041E-06 3.905E-05 1.812E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4370663E-01 hartree
> findmin : lambda_predict 2.8520E-01 etotal_predict -4.9669103871E+01
> scfcge: actual 36-12-3 9.7340E-01 -4.966910299814E+01 5.4649E-03
> scfcge: predict 2.8520E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 37
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 37
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.58E-10 2.82E-10 2.81E-10 8.47E-10 8.50E-10 8.48E-10 3.93E-08
> 1.55E-08
> res: 3.22E-09 8.42E-11 8.28E-11 8.28E-11
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> res: 2.16E-12 4.92E-13 4.98E-13 6.91E-11 6.65E-11 6.92E-11 8.77E-10
> 6.87E-10
> res: 1.13E-09 1.41E-12 2.21E-13 3.73E-13
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 361
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0398E+00 -1.0295E+00 -1.0295E+00 -5.5157E-01 -5.5157E-01 -5.5157E-01
> -4.7479E-01 -4.7479E-01 -4.7479E-01 -4.6949E-01 -4.6949E-01 -4.6949E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 6.08E-10 2.64E-10 4.53E-10 6.92E-10 6.96E-10 1.09E-09 8.64E-10
> 2.72E-09
> res: 2.56E-07 8.70E-09 1.50E-06 2.48E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 2.99E-12 5.33E-13 2.02E-12 1.18E-11 1.48E-11 4.57E-12 3.78E-10
> 1.16E-09
> res: 2.38E-07 9.65E-09 1.76E-06 1.47E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 362
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0375E+00 -1.0294E+00 -1.0239E+00 -5.4860E-01 -5.4860E-01 -5.4814E-01
> -5.0524E-01 -4.7863E-01 -4.7863E-01 -4.7193E-01 -4.7183E-01 -4.7118E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 6.29E-10 2.36E-10 4.82E-10 1.71E-09 4.57E-10 2.54E-10 1.73E-09
> 9.73E-10
> res: 6.62E-10 2.88E-10 4.51E-10 6.90E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> res: 1.76E-12 2.85E-13 2.11E-12 5.41E-13 6.78E-12 3.99E-11 6.62E-13
> 5.85E-10
> res: 6.18E-10 2.97E-13 8.39E-10 2.18E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 363
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0367E+00 -1.0293E+00 -1.0161E+00 -5.4873E-01 -5.4522E-01 -5.4522E-01
> -5.3118E-01 -4.8461E-01 -4.8461E-01 -4.8146E-01 -4.7288E-01 -4.7217E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 6.00E-10 4.52E-10 3.71E-10 8.32E-10 5.67E-10 6.01E-10 6.22E-10
> 8.61E-10
> res: 9.76E-10 1.68E-07 1.23E-09 8.13E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.68E-01
> res: 2.20E-12 1.87E-12 6.67E-13 1.13E-10 1.01E-11 3.32E-11 1.80E-10
> 3.63E-11
> res: 2.47E-11 1.47E-07 2.72E-09 4.31E-05
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.68E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 364
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0346E+00 -1.0250E+00 -1.0231E+00 -5.5195E-01 -5.4500E-01 -5.4480E-01
> -5.0806E-01 -5.0681E-01 -4.8828E-01 -4.7888E-01 -4.7804E-01 -4.6811E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 5.44E-10 3.65E-10 4.60E-10 1.38E-09 2.83E-10 3.18E-10 1.26E-09
> 7.88E-10
> res: 4.24E-10 3.42E-10 2.74E-07 1.50E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.67E-12 7.14E-13 1.81E-12 1.03E-10 8.95E-12 4.72E-12 3.28E-12
> 2.77E-10
> res: 1.00E-11 7.56E-10 1.51E-07 6.33E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.08E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 365
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0337E+00 -1.0240E+00 -1.0161E+00 -5.4996E-01 -5.4899E-01 -5.4077E-01
> -5.3700E-01 -5.0842E-01 -5.0162E-01 -4.8512E-01 -4.7853E-01 -4.6713E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.74E-10 3.98E-10 3.98E-10 5.85E-10 5.66E-10 5.82E-11 2.56E-11
> 5.29E-11
> res: 4.62E-10 3.28E-10 3.28E-10 6.25E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 8.77E-13 6.03E-13 8.88E-13 8.29E-10 8.72E-10 1.04E-13 4.78E-13
> 6.41E-14
> res: 1.27E-11 5.96E-12 9.00E-12 2.70E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 366
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5175E-01 -5.5175E-01 -5.4315E-01
> -5.3792E-01 -5.3524E-01 -5.1396E-01 -4.8593E-01 -4.8593E-01 -4.6974E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 6.41E-10 3.25E-10 3.25E-10 3.78E-10 3.78E-10 5.50E-10 3.75E-10
> 3.76E-10
> res: 1.80E-09 2.55E-07 1.27E-09 7.26E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 2.28E-12 7.07E-13 7.92E-13 7.14E-12 6.54E-12 5.91E-13 1.60E-10
> 1.57E-10
> res: 2.94E-12 1.89E-07 2.43E-09 2.12E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 367
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0285E+00 -1.0229E+00 -1.0229E+00 -5.5551E-01 -5.5551E-01 -5.3830E-01
> -5.0914E-01 -5.0914E-01 -5.0830E-01 -4.9118E-01 -4.7794E-01 -4.7794E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.67E-10 2.76E-10 4.17E-10 3.45E-10 6.20E-10 3.27E-10 3.44E-10
> 2.38E-10
> res: 4.11E-10 4.92E-10 3.13E-07 4.38E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.44E-12 9.35E-13 1.55E-12 4.41E-12 3.14E-12 1.77E-11 8.15E-13
> 1.73E-10
> res: 1.14E-12 9.74E-12 2.10E-07 1.95E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 368
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0267E+00 -1.0228E+00 -1.0161E+00 -5.5910E-01 -5.5607E-01 -5.4662E-01
> -5.3983E-01 -5.0991E-01 -5.0537E-01 -4.9707E-01 -4.7593E-01 -4.7506E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.35E-10 3.34E-10 3.34E-10 3.31E-10 3.32E-10 4.75E-10 5.94E-11
> 2.86E-11
> res: 6.11E-11 4.75E-10 4.43E-10 1.25E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.09E-12 7.35E-13 7.08E-13 9.82E-12 1.14E-11 5.79E-12 1.20E-13
> 4.91E-13
> res: 8.32E-13 1.52E-10 1.07E-10 1.20E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 369
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6225E-01 -5.6225E-01 -5.5836E-01
> -5.4307E-01 -5.3793E-01 -5.0645E-01 -4.8867E-01 -4.7757E-01 -4.7757E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.58E-10 2.58E-10 2.57E-10 3.45E-10 3.45E-10 3.46E-10 6.17E-11
> 6.17E-11
> res: 9.93E-11 2.93E-10 3.07E-10 8.39E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 6.59E-13 7.58E-13 6.95E-13 5.22E-12 5.38E-12 5.54E-12 1.31E-13
> 1.32E-13
> res: 4.33E-15 1.04E-12 3.25E-12 4.33E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 370
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7057E-01 -5.7057E-01 -5.7057E-01
> -5.4298E-01 -5.4298E-01 -5.3423E-01 -4.7430E-01 -4.7430E-01 -4.7430E-01
>
> ,Min el dens= 3.0260E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0755E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.3120518256096892E-005
> ETOT 37 -49.669106803519 -3.805E-06 4.312E-05 3.210E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4372566E-01 hartree
> findmin : lambda_predict 1.0633E+00 etotal_predict -4.9669107813E+01
> scfcge: actual 37-12-4 2.8520E-01 -4.966910680352E+01 9.8663E-03
> scfcge: predict 1.0633E+00 not close enough => continue minim.
>
> ITER STEP NUMBER 38
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 38
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 7.16E-10 3.60E-10 3.60E-10 1.06E-09 1.06E-09 1.06E-09 8.14E-08
> 7.15E-08
> res: 5.41E-08 1.07E-10 1.06E-10 1.06E-10
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 2.76E-12 5.98E-13 3.95E-13 9.41E-11 9.88E-11 9.49E-11 1.37E-09
> 1.76E-09
> res: 1.64E-09 4.11E-13 1.04E-13 1.20E-13
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 371
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0298E+00 -1.0298E+00 -5.5180E-01 -5.5180E-01 -5.5180E-01
> -4.7499E-01 -4.7499E-01 -4.7499E-01 -4.6976E-01 -4.6976E-01 -4.6976E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 7.78E-10 3.38E-10 5.80E-10 8.71E-10 8.66E-10 1.43E-09 2.60E-09
> 2.65E-08
> res: 2.25E-07 2.23E-08 1.37E-06 2.10E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 3.92E-12 5.62E-13 2.61E-12 2.79E-11 2.98E-11 8.14E-13 7.56E-10
> 2.68E-09
> res: 1.79E-07 1.28E-08 1.62E-06 1.49E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 372
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4883E-01 -5.4883E-01 -5.4837E-01
> -5.0540E-01 -4.7884E-01 -4.7884E-01 -4.7219E-01 -4.7210E-01 -4.7145E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 8.05E-10 3.02E-10 6.17E-10 2.18E-09 5.84E-10 3.30E-10 2.21E-09
> 2.50E-08
> res: 2.37E-08 3.68E-10 2.78E-10 4.62E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 2.26E-12 3.29E-13 2.71E-12 6.91E-13 4.45E-12 1.86E-10 8.44E-13
> 5.45E-09
> res: 5.60E-09 3.06E-13 1.31E-09 1.41E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 373
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0370E+00 -1.0295E+00 -1.0164E+00 -5.4892E-01 -5.4546E-01 -5.4546E-01
> -5.3138E-01 -4.8483E-01 -4.8483E-01 -4.8172E-01 -4.7314E-01 -4.7244E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 7.68E-10 5.78E-10 4.74E-10 1.05E-09 7.15E-10 7.24E-10 1.43E-09
> 2.02E-09
> res: 1.14E-09 1.64E-07 4.98E-10 8.78E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.69E-01
> res: 2.82E-12 2.41E-12 6.09E-13 1.82E-10 2.41E-11 6.09E-11 3.62E-10
> 1.25E-09
> res: 2.35E-10 1.27E-07 9.75E-10 4.60E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 374
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5218E-01 -5.4524E-01 -5.4503E-01
> -5.0822E-01 -5.0697E-01 -4.8853E-01 -4.7910E-01 -4.7830E-01 -4.6873E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 6.96E-10 4.69E-10 5.89E-10 1.77E-09 8.94E-10 4.07E-10 1.61E-09
> 4.57E-09
> res: 5.43E-10 2.26E-08 1.84E-07 1.43E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 2.17E-12 1.13E-12 2.33E-12 1.09E-10 6.80E-11 3.96E-12 4.16E-12
> 3.35E-10
> res: 1.62E-11 8.50E-09 1.07E-07 6.01E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 375
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0243E+00 -1.0164E+00 -5.5017E-01 -5.4923E-01 -5.4101E-01
> -5.3718E-01 -5.0858E-01 -5.0186E-01 -4.8535E-01 -4.7879E-01 -4.6741E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 6.06E-10 5.08E-10 5.09E-10 7.51E-10 7.11E-10 7.42E-11 3.28E-11
> 6.76E-11
> res: 5.91E-10 4.19E-10 4.19E-10 4.46E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.13E-12 7.92E-13 1.01E-12 1.05E-09 1.09E-09 1.31E-13 6.11E-13
> 8.45E-14
> res: 1.63E-11 7.60E-12 1.07E-11 1.99E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 376
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0330E+00 -1.0164E+00 -1.0164E+00 -5.5198E-01 -5.5198E-01 -5.4330E-01
> -5.3807E-01 -5.3550E-01 -5.1420E-01 -4.8619E-01 -4.8619E-01 -4.6990E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 8.20E-10 4.16E-10 4.16E-10 4.81E-10 4.81E-10 7.03E-10 1.15E-09
> 1.16E-09
> res: 2.28E-09 1.22E-07 2.92E-10 3.50E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 2.92E-12 8.50E-13 5.27E-13 1.31E-11 1.34E-11 7.37E-13 3.23E-10
> 3.30E-10
> res: 5.14E-12 9.60E-08 1.70E-11 1.07E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 377
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0288E+00 -1.0232E+00 -1.0232E+00 -5.5574E-01 -5.5574E-01 -5.3855E-01
> -5.0929E-01 -5.0929E-01 -5.0849E-01 -4.9140E-01 -4.7821E-01 -4.7821E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 7.25E-10 3.53E-10 5.34E-10 4.39E-10 7.94E-10 4.07E-10 4.42E-10
> 1.30E-09
> res: 5.08E-10 6.29E-10 2.18E-07 2.66E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.84E-12 7.05E-13 1.98E-12 5.77E-12 3.67E-12 4.09E-11 1.04E-12
> 3.46E-10
> res: 5.48E-12 1.56E-11 1.39E-07 1.23E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 378
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5933E-01 -5.5629E-01 -5.4685E-01
> -5.3998E-01 -5.1007E-01 -5.0552E-01 -4.9733E-01 -4.7621E-01 -4.7534E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 5.57E-10 4.27E-10 4.27E-10 4.10E-10 4.10E-10 6.08E-10 7.58E-11
> 3.65E-11
> res: 7.82E-11 5.59E-10 5.10E-10 7.37E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.39E-12 6.81E-13 6.31E-13 1.98E-11 1.54E-11 7.42E-12 1.57E-13
> 6.29E-13
> res: 1.06E-12 3.36E-11 8.79E-12 8.39E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 379
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6247E-01 -5.6247E-01 -5.5859E-01
> -5.4322E-01 -5.3808E-01 -5.0660E-01 -4.8894E-01 -4.7784E-01 -4.7784E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 3.30E-10 3.30E-10 3.30E-10 4.41E-10 4.41E-10 4.41E-10 7.87E-11
> 7.87E-11
> res: 1.27E-10 3.76E-10 3.86E-10 5.52E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
> res: 6.68E-13 4.87E-13 5.29E-13 4.23E-12 4.98E-12 3.97E-12 1.73E-13
> 1.73E-13
> res: 5.54E-15 1.15E-12 2.64E-12 2.49E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 380
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0161E+00 -1.0161E+00 -1.0161E+00 -5.7079E-01 -5.7079E-01 -5.7079E-01
> -5.4313E-01 -5.4313E-01 -5.3438E-01 -4.7458E-01 -4.7458E-01 -4.7458E-01
>
> ,Min el dens= 3.0211E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0752E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.5992105851680451E-005
> ETOT 38 -49.669108859184 -2.056E-06 4.599E-05 2.243E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4370436E-01 hartree
> findmin : lambda_predict 2.7347E-01 etotal_predict -4.9669110248E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 38-12-5 1.0633E+00 -4.966910885918E+01 7.0978E-03
> scfcge: predict 2.7347E-01 restart the algorithm
> scfcge:
> scfcge: start 38-13-0 0.0000E+00 -4.966910885918E+01 7.0978E-03
>
> ITER STEP NUMBER 39
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 39
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.13E-10 3.65E-11 3.43E-11 1.12E-09 1.07E-09 1.11E-09 3.30E-09
> 2.74E-09
> res: 3.07E-09 3.41E-12 3.01E-12 3.00E-12
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 3.55E-13 1.04E-13 1.24E-13 9.05E-11 1.02E-10 9.01E-11 3.44E-10
> 4.17E-10
> res: 4.04E-10 2.19E-12 1.28E-12 1.18E-12
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 381
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5172E-01 -5.5172E-01 -5.5172E-01
> -4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6971E-01 -4.6971E-01 -4.6971E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.13E-10 3.49E-11 8.85E-11 9.65E-10 9.53E-10 1.98E-09 1.26E-09
> 5.19E-10
> res: 1.43E-07 4.50E-09 1.27E-06 1.77E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 5.64E-13 1.06E-13 3.72E-13 1.71E-10 1.77E-10 7.35E-11 2.93E-10
> 2.83E-10
> res: 1.32E-07 4.79E-09 1.47E-06 1.29E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 382
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4875E-01 -5.4875E-01 -5.4829E-01
> -5.0541E-01 -4.7882E-01 -4.7882E-01 -4.7214E-01 -4.7206E-01 -4.7140E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.11E-10 3.53E-11 6.27E-11 3.27E-09 4.89E-10 2.56E-09 3.27E-09
> 6.39E-11
> res: 6.67E-11 1.45E-11 3.56E-10 3.01E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 3.16E-13 1.09E-13 9.27E-14 1.48E-13 3.40E-13 3.38E-10 2.02E-13
> 7.53E-11
> res: 3.48E-10 4.90E-13 1.04E-09 9.25E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 383
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0295E+00 -1.0163E+00 -5.4888E-01 -5.4537E-01 -5.4537E-01
> -5.3134E-01 -4.8480E-01 -4.8480E-01 -4.8167E-01 -4.7309E-01 -4.7239E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.10E-10 9.91E-11 8.01E-11 2.67E-09 7.66E-10 7.91E-10 9.04E-10
> 8.17E-10
> res: 6.31E-10 1.13E-07 3.02E-10 9.29E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
> res: 4.73E-13 4.12E-13 2.57E-13 5.77E-11 1.61E-10 1.33E-10 1.64E-10
> 4.62E-12
> res: 4.69E-12 1.02E-07 7.41E-10 4.83E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 384
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5209E-01 -5.4515E-01 -5.4495E-01
> -5.0822E-01 -5.0697E-01 -4.8848E-01 -4.7907E-01 -4.7825E-01 -4.6906E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.06E-10 9.53E-11 6.35E-11 3.23E-09 9.46E-10 3.36E-10 2.57E-09
> 4.18E-10
> res: 1.86E-10 3.79E-10 1.22E-07 1.25E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 4.57E-13 5.28E-13 9.74E-14 7.80E-11 1.92E-10 2.03E-13 7.40E-11
> 1.24E-10
> res: 1.06E-12 8.92E-10 7.03E-08 5.54E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 385
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0243E+00 -1.0163E+00 -5.5011E-01 -5.4914E-01 -5.4092E-01
> -5.3717E-01 -5.0859E-01 -5.0182E-01 -4.8532E-01 -4.7874E-01 -4.6736E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 9.92E-11 6.45E-11 6.43E-11 2.51E-09 2.37E-09 4.18E-11 3.21E-11
> 2.87E-12
> res: 5.46E-11 8.05E-11 7.94E-11 3.42E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 3.29E-13 1.80E-13 1.79E-13 8.11E-11 7.24E-11 2.75E-15 1.46E-13
> 5.83E-15
> res: 5.55E-14 2.16E-13 2.24E-13 1.49E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 386
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0330E+00 -1.0164E+00 -1.0164E+00 -5.5189E-01 -5.5189E-01 -5.4332E-01
> -5.3808E-01 -5.3540E-01 -5.1416E-01 -4.8615E-01 -4.8615E-01 -4.6993E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.33E-10 7.96E-11 7.97E-11 1.59E-09 1.60E-09 1.81E-10 4.29E-10
> 4.08E-10
> res: 7.97E-10 5.93E-08 8.34E-10 1.73E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 3.02E-13 1.95E-13 1.93E-13 1.81E-10 2.09E-10 3.67E-14 1.42E-10
> 1.31E-10
> res: 1.33E-12 4.42E-08 4.44E-10 5.13E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 387
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5565E-01 -5.5565E-01 -5.3845E-01
> -5.0931E-01 -5.0931E-01 -5.0848E-01 -4.9137E-01 -4.7816E-01 -4.7816E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.32E-10 7.95E-11 6.31E-11 7.85E-10 1.16E-09 7.35E-10 5.97E-10
> 1.78E-10
> res: 2.60E-10 4.97E-10 1.46E-07 1.71E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 3.32E-13 1.54E-13 7.64E-14 4.72E-11 1.60E-12 1.22E-10 2.09E-13
> 6.75E-11
> res: 4.13E-13 1.32E-10 9.32E-08 7.75E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 388
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5924E-01 -5.5621E-01 -5.4676E-01
> -5.3999E-01 -5.1008E-01 -5.0553E-01 -4.9728E-01 -4.7615E-01 -4.7528E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.22E-10 6.31E-11 6.31E-11 1.00E-09 9.79E-10 8.32E-10 4.33E-11
> 3.90E-11
> res: 4.41E-11 8.84E-10 8.83E-10 3.81E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 4.07E-13 6.86E-14 6.90E-14 1.90E-10 2.14E-10 1.06E-13 2.95E-15
> 1.39E-13
> res: 1.73E-13 1.66E-10 6.50E-11 4.22E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 389
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6239E-01 -5.6239E-01 -5.5851E-01
> -5.4324E-01 -5.3809E-01 -5.0662E-01 -4.8887E-01 -4.7778E-01 -4.7778E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 6.18E-11 6.18E-11 6.18E-11 8.69E-10 8.69E-10 8.69E-10 4.49E-11
> 4.49E-11
> res: 2.89E-12 8.95E-10 8.97E-10 3.12E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
> res: 4.59E-14 4.61E-14 4.61E-14 8.23E-14 7.35E-14 1.01E-13 2.92E-15
> 2.92E-15
> res: 1.13E-14 2.65E-13 1.46E-12 1.54E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 390
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7071E-01 -5.7071E-01 -5.7071E-01
> -5.4315E-01 -5.4315E-01 -5.3440E-01 -4.7451E-01 -4.7451E-01 -4.7451E-01
>
> ,Min el dens= 3.0199E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0752E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.8348074512432390E-005
> ETOT 39 -49.669111574230 -2.715E-06 4.835E-05 1.142E-02 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4370730E-01 hartree
> findmin : lambda_predict 6.9105E-01 etotal_predict -4.9669111923E+01
> scfcge: actual 39-13-1 2.2334E-01 -4.966911157423E+01 3.7608E-03
> scfcge: predict 6.9105E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 40
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 40
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.04E-10 1.51E-10 1.51E-10 5.37E-09 4.95E-09 5.20E-09 3.76E-07
> 3.26E-07
> res: 3.60E-07 1.29E-11 1.30E-11 1.30E-11
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 1.56E-12 3.20E-13 3.45E-13 2.59E-10 3.21E-10 3.15E-10 9.90E-10
> 1.06E-09
> res: 2.39E-09 6.49E-14 1.04E-14 1.62E-14
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 391
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5158E-01 -5.5158E-01 -5.5158E-01
> -4.7498E-01 -4.7498E-01 -4.7498E-01 -4.6965E-01 -4.6965E-01 -4.6965E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.00E-10 1.50E-10 3.94E-10 4.18E-09 4.47E-09 9.24E-09 2.58E-08
> 2.38E-07
> res: 1.45E-07 4.06E-09 1.20E-06 1.65E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 2.05E-12 3.10E-13 1.83E-12 7.41E-10 7.67E-10 4.50E-10 1.71E-09
> 3.30E-09
> res: 1.06E-07 3.41E-09 1.36E-06 1.16E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 392
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4861E-01 -5.4861E-01 -5.4816E-01
> -5.0546E-01 -4.7881E-01 -4.7881E-01 -4.7209E-01 -4.7201E-01 -4.7135E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 4.96E-10 1.49E-10 2.80E-10 1.43E-08 2.14E-09 2.24E-08 1.43E-08
> 1.56E-07
> res: 1.66E-07 6.17E-11 4.92E-10 1.88E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 8.17E-13 2.95E-13 4.32E-13 6.39E-13 1.55E-12 1.94E-09 8.70E-13
> 1.30E-09
> res: 1.58E-09 2.27E-13 1.34E-09 6.65E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 393
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0295E+00 -1.0163E+00 -5.4885E-01 -5.4523E-01 -5.4523E-01
> -5.3129E-01 -4.8480E-01 -4.8480E-01 -4.8162E-01 -4.7303E-01 -4.7232E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 4.89E-10 4.42E-10 3.53E-10 1.96E-08 3.23E-09 4.24E-09 1.07E-08
> 8.08E-09
> res: 2.76E-09 1.26E-07 7.80E-10 9.68E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
> res: 2.09E-12 1.95E-12 8.52E-13 8.14E-11 6.68E-10 9.12E-10 9.35E-10
> 6.72E-10
> res: 1.91E-09 8.61E-08 5.12E-10 4.95E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 394
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5196E-01 -5.4501E-01 -5.4481E-01
> -5.0829E-01 -5.0702E-01 -4.8843E-01 -4.7906E-01 -4.7820E-01 -4.6939E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 4.69E-10 4.26E-10 2.83E-10 1.86E-08 7.34E-09 1.47E-09 1.19E-08
> 1.42E-08
> res: 8.62E-10 3.97E-08 8.36E-08 1.11E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.51E-12 2.33E-12 4.27E-13 5.70E-10 1.10E-09 7.88E-13 4.86E-10
> 9.50E-10
> res: 1.28E-10 5.77E-09 4.98E-08 5.06E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 395
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5003E-01 -5.4900E-01 -5.4077E-01
> -5.3718E-01 -5.0866E-01 -5.0177E-01 -4.8530E-01 -4.7868E-01 -4.6730E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.37E-10 2.84E-10 2.83E-10 2.30E-08 1.97E-08 1.84E-10 1.41E-10
> 1.26E-11
> res: 2.41E-10 3.23E-10 3.22E-10 2.68E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 8.91E-13 4.35E-13 4.23E-13 1.83E-10 2.06E-10 7.79E-15 6.45E-13
> 6.93E-15
> res: 3.08E-13 2.01E-13 2.11E-13 1.13E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 396
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5175E-01 -5.5175E-01 -5.4340E-01
> -5.3816E-01 -5.3523E-01 -5.1412E-01 -4.8610E-01 -4.8610E-01 -4.7001E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 5.93E-10 3.52E-10 3.52E-10 9.47E-09 1.04E-08 8.00E-10 5.86E-09
> 5.86E-09
> res: 3.48E-09 3.45E-08 4.26E-09 1.15E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.09E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 1.35E-12 8.29E-13 8.94E-13 1.03E-09 1.24E-09 1.75E-13 7.67E-10
> 8.63E-10
> res: 1.67E-12 2.28E-08 2.65E-09 2.60E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.09E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 397
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5553E-01 -5.5553E-01 -5.3829E-01
> -5.0938E-01 -5.0938E-01 -5.0851E-01 -4.9136E-01 -4.7809E-01 -4.7809E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.87E-10 3.51E-10 2.81E-10 3.42E-09 5.13E-09 4.96E-09 2.65E-09
> 3.44E-09
> res: 1.14E-09 2.38E-09 9.70E-08 1.10E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.50E-12 5.21E-13 3.48E-13 1.70E-10 8.58E-12 7.52E-10 7.92E-13
> 6.16E-10
> res: 6.21E-12 1.05E-09 6.46E-08 4.92E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 398
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5912E-01 -5.5609E-01 -5.4663E-01
> -5.4006E-01 -5.1016E-01 -5.0560E-01 -4.9722E-01 -4.7606E-01 -4.7522E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 5.39E-10 2.79E-10 2.79E-10 5.98E-09 5.90E-09 3.66E-09 1.90E-10
> 1.71E-10
> res: 1.93E-10 3.81E-09 4.04E-09 5.88E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.85E-12 1.54E-13 1.37E-13 8.79E-10 1.01E-09 5.35E-13 8.53E-15
> 6.15E-13
> res: 7.73E-13 1.05E-12 6.61E-10 6.21E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 399
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6227E-01 -5.6227E-01 -5.5839E-01
> -5.4332E-01 -5.3817E-01 -5.0669E-01 -4.8879E-01 -4.7770E-01 -4.7770E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.74E-10 2.74E-10 2.74E-10 3.81E-09 3.81E-09 3.81E-09 1.97E-10
> 1.97E-10
> res: 1.27E-11 3.92E-09 3.91E-09 1.88E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 5.94E-14 5.52E-14 5.89E-14 1.84E-13 2.08E-13 3.08E-13 8.90E-15
> 8.91E-15
> res: 4.96E-14 2.83E-13 6.62E-13 1.18E-08
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 400
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7060E-01 -5.7060E-01 -5.7060E-01
> -5.4324E-01 -5.4324E-01 -5.3447E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
>
> ,Min el dens= 3.0203E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0756E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.9469411104613341E-005
> ETOT 40 -49.669114159894 -2.586E-06 4.947E-05 1.572E-03 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371257E-01 hartree
> findmin : lambda_predict 6.3345E-01 etotal_predict -4.9669114172E+01
> scfcge: actual 40-13-2 6.9105E-01 -4.966911415989E+01 6.5475E-04
> scfcge: predict 6.3345E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 40-14-0 0.0000E+00 -4.966911415989E+01 6.5475E-04
>
> ITER STEP NUMBER 41
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 41
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.08E-11 5.39E-12 4.43E-12 6.70E-10 6.45E-10 7.38E-10 1.62E-09
> 2.50E-09
> res: 6.08E-09 7.61E-12 7.60E-12 7.60E-12
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 4.01E-14 3.06E-14 2.11E-14 5.32E-11 4.87E-11 4.57E-11 1.88E-10
> 2.25E-10
> res: 1.98E-10 2.64E-14 7.17E-15 7.87E-15
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 401
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5160E-01 -5.5160E-01 -5.5160E-01
> -4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6963E-01 -4.6963E-01 -4.6963E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.59E-11 6.48E-12 1.33E-11 3.68E-10 3.59E-10 2.16E-10 1.35E-09
> 3.30E-09
> res: 9.89E-08 1.08E-09 1.09E-06 1.46E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.04E-13 3.51E-14 1.06E-13 1.23E-10 1.20E-10 1.77E-10 6.78E-10
> 3.38E-10
> res: 8.06E-08 1.97E-09 1.25E-06 1.02E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 402
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4863E-01 -5.4863E-01 -5.4818E-01
> -5.0545E-01 -4.7880E-01 -4.7880E-01 -4.7207E-01 -4.7200E-01 -4.7132E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.27E-11 6.61E-12 7.90E-12 2.65E-10 2.79E-10 9.93E-11 2.68E-10
> 6.03E-09
> res: 8.29E-09 3.34E-12 1.53E-10 1.18E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 6.58E-14 2.90E-14 1.99E-14 2.13E-15 4.24E-13 6.72E-13 1.15E-14
> 4.95E-10
> res: 5.19E-10 3.53E-13 1.13E-09 4.65E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 403
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4525E-01 -5.4525E-01
> -5.3130E-01 -4.8478E-01 -4.8478E-01 -4.8159E-01 -4.7301E-01 -4.7230E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.78E-11 1.48E-11 1.45E-11 1.57E-09 3.10E-10 3.25E-10 4.48E-10
> 9.97E-10
> res: 3.65E-10 8.99E-08 8.98E-11 9.79E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
> res: 9.79E-14 1.08E-13 5.87E-14 3.04E-11 1.02E-10 5.99E-11 4.83E-10
> 7.12E-10
> res: 1.90E-10 7.00E-08 2.89E-10 4.92E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 404
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5198E-01 -5.4502E-01 -5.4483E-01
> -5.0828E-01 -5.0701E-01 -4.8841E-01 -4.7905E-01 -4.7817E-01 -4.6976E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.81E-11 1.65E-11 1.00E-11 2.32E-10 2.47E-10 1.90E-10 2.08E-10
> 1.19E-09
> res: 8.53E-11 1.09E-08 5.25E-08 1.03E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.19E-13 9.84E-14 2.25E-14 5.35E-11 3.95E-13 1.21E-13 1.50E-11
> 6.88E-10
> res: 3.54E-12 3.69E-09 3.54E-08 4.71E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 405
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4901E-01 -5.4079E-01
> -5.3718E-01 -5.0865E-01 -5.0175E-01 -4.8527E-01 -4.7866E-01 -4.6728E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.33E-11 1.21E-11 1.21E-11 1.04E-09 8.59E-10 2.81E-12 6.36E-12
> 3.14E-13
> res: 1.20E-11 2.19E-11 2.18E-11 1.97E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 7.91E-14 5.04E-14 5.20E-14 7.28E-12 1.02E-11 9.13E-17 5.47E-14
> 1.97E-16
> res: 1.85E-14 1.17E-13 1.15E-13 8.34E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 406
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5177E-01 -5.5177E-01 -5.4340E-01
> -5.3815E-01 -5.3526E-01 -5.1410E-01 -4.8607E-01 -4.8607E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.94E-11 1.29E-11 1.29E-11 3.08E-10 3.01E-10 4.41E-11 5.07E-10
> 4.84E-10
> res: 3.46E-11 1.30E-08 6.18E-10 4.61E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 5.04E-14 5.86E-14 6.32E-14 2.38E-11 4.17E-11 4.27E-14 4.71E-10
> 5.14E-10
> res: 2.34E-13 1.16E-08 9.03E-10 1.28E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 407
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5554E-01 -5.5554E-01 -5.3832E-01
> -5.0937E-01 -5.0937E-01 -5.0850E-01 -4.9134E-01 -4.7807E-01 -4.7807E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.01E-11 1.08E-11 9.72E-12 4.32E-10 3.65E-10 2.89E-10 5.30E-11
> 4.56E-10
> res: 2.55E-11 2.73E-10 6.27E-08 6.93E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 8.12E-14 8.06E-14 2.14E-14 6.02E-12 1.06E-12 8.97E-14 4.79E-14
> 5.92E-10
> res: 2.27E-12 3.26E-12 4.53E-08 3.14E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 408
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0269E+00 -1.0229E+00 -1.0162E+00 -5.5913E-01 -5.5610E-01 -5.4664E-01
> -5.4005E-01 -5.1015E-01 -5.0559E-01 -4.9720E-01 -4.7605E-01 -4.7521E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.49E-11 9.51E-12 9.41E-12 4.01E-10 3.93E-10 4.38E-10 2.82E-12
> 6.96E-12
> res: 1.06E-11 4.53E-10 4.83E-10 1.23E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 9.78E-14 2.01E-14 2.20E-14 3.29E-13 6.85E-13 5.06E-15 1.03E-16
> 5.46E-14
> res: 6.28E-14 1.07E-12 5.99E-10 3.02E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 409
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6228E-01 -5.6228E-01 -5.5840E-01
> -5.4331E-01 -5.3816E-01 -5.0668E-01 -4.8878E-01 -4.7769E-01 -4.7769E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 6.57E-12 6.55E-12 6.56E-12 4.62E-10 4.62E-10 4.62E-10 2.84E-12
> 2.84E-12
> res: 2.93E-12 4.85E-10 4.85E-10 8.08E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.95E-14 1.92E-14 1.63E-14 4.23E-15 1.40E-15 1.84E-14 1.30E-16
> 1.30E-16
> res: 2.36E-16 2.64E-13 1.24E-12 8.82E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 410
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7061E-01 -5.7061E-01 -5.7061E-01
> -5.4323E-01 -5.4323E-01 -5.3446E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
>
> ,Min el dens= 3.0190E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0757E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.9183486763858326E-005
> ETOT 41 -49.669115978291 -1.818E-06 4.918E-05 4.837E-04 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371320E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 41-14-off 2.4211E-01 -4.966911597829E+01 1.8723E-04,
> end=2
>
> ITER STEP NUMBER 42
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 42
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 4.67E-12 2.46E-12 2.45E-12 4.71E-09 4.90E-09 4.87E-09 1.31E-09
> 1.31E-09
> res: 1.15E-09 3.37E-13 3.16E-13 3.17E-13
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 3.44E-14 5.31E-15 4.31E-15 6.11E-12 7.34E-12 8.98E-12 2.03E-10
> 2.00E-10
> res: 2.42E-10 1.83E-13 1.03E-13 1.05E-13
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 411
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5164E-01 -5.5164E-01 -5.5164E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.21E-11 2.96E-12 4.36E-12 3.62E-09 3.78E-09 5.44E-09 5.89E-10
> 3.72E-10
> res: 7.11E-08 6.62E-10 9.94E-07 1.31E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 2.85E-13 4.83E-15 1.37E-14 7.89E-12 9.39E-12 9.90E-11 5.59E-13
> 1.64E-10
> res: 6.05E-08 9.20E-10 1.14E-06 9.14E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 412
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0295E+00 -1.0240E+00 -5.4867E-01 -5.4867E-01 -5.4822E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7199E-01 -4.7130E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.21E-11 2.83E-12 3.95E-12 1.66E-09 7.13E-10 7.91E-09 1.66E-09
> 2.58E-11
> res: 2.59E-11 2.09E-12 1.22E-10 7.93E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 6.40E-15 3.63E-15 8.29E-15 1.67E-14 5.21E-12 2.55E-10 6.81E-14
> 1.56E-10
> res: 1.56E-10 2.05E-13 1.01E-09 3.23E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 413
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4529E-01 -5.4529E-01
> -5.3131E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.24E-11 4.76E-12 8.33E-12 6.30E-09 2.85E-09 8.40E-10 3.53E-10
> 5.91E-10
> res: 4.33E-10 6.67E-08 3.52E-11 9.64E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
> res: 2.29E-14 7.55E-15 9.70E-14 2.93E-11 1.00E-11 3.74E-11 2.69E-10
> 5.87E-10
> res: 4.48E-13 5.52E-08 1.84E-10 4.77E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 414
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5202E-01 -5.4507E-01 -5.4487E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7815E-01 -4.7012E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.29E-11 8.95E-12 8.93E-12 4.10E-09 3.40E-09 4.81E-10 2.05E-09
> 1.21E-10
> res: 2.40E-10 1.62E-09 3.57E-08 9.79E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.99E-13 6.95E-14 4.52E-14 7.77E-11 1.38E-11 5.48E-14 8.28E-11
> 2.18E-10
> res: 5.98E-11 1.78E-09 2.49E-08 4.45E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 415
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5006E-01 -5.4906E-01 -5.4084E-01
> -5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8525E-01 -4.7865E-01 -4.6727E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.46E-12 1.36E-11 1.36E-11 7.10E-09 6.86E-09 3.76E-12 3.54E-12
> 1.68E-12
> res: 4.60E-12 4.85E-12 4.84E-12 1.44E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.27E-14 2.05E-13 2.05E-13 1.21E-11 1.04E-11 6.21E-17 4.04E-14
> 6.37E-16
> res: 6.04E-14 1.33E-13 1.36E-13 6.15E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 416
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5181E-01 -5.5181E-01 -5.4337E-01
> -5.3812E-01 -5.3531E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.6997E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.39E-11 5.71E-12 5.70E-12 4.61E-09 4.89E-09 1.44E-10 1.44E-10
> 1.32E-10
> res: 3.83E-11 6.04E-09 7.05E-10 2.73E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 1.59E-14 2.81E-14 2.80E-14 2.63E-11 2.62E-11 5.43E-14 1.68E-13
> 5.36E-13
> res: 5.17E-14 5.97E-09 8.19E-10 6.48E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 417
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5558E-01 -5.5558E-01 -5.3837E-01
> -5.0934E-01 -5.0934E-01 -5.0847E-01 -4.9132E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.35E-11 3.20E-12 8.59E-12 1.13E-09 1.10E-09 2.60E-09 2.74E-10
> 6.44E-11
> res: 9.60E-11 8.16E-10 4.34E-08 4.43E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.06E-14 2.09E-14 2.11E-14 4.98E-12 2.91E-13 1.41E-11 2.80E-14
> 2.40E-10
> res: 2.32E-13 9.97E-11 3.21E-08 2.01E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 418
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5917E-01 -5.5614E-01 -5.4668E-01
> -5.4003E-01 -5.1012E-01 -5.0556E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 3.79E-12 8.39E-12 8.39E-12 2.81E-09 2.82E-09 1.14E-09 4.00E-12
> 3.73E-12
> res: 4.62E-12 1.15E-09 1.21E-09 1.21E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.22E-14 4.18E-14 4.25E-14 3.35E-12 4.73E-12 2.76E-14 5.55E-17
> 4.10E-14
> res: 4.87E-14 4.59E-13 7.55E-11 2.23E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 419
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6231E-01 -5.6231E-01 -5.5843E-01
> -5.4328E-01 -5.3813E-01 -5.0665E-01 -4.8879E-01 -4.7769E-01 -4.7769E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 3.13E-12 3.13E-12 3.13E-12 1.20E-09 1.20E-09 1.20E-09 4.23E-12
> 4.23E-12
> res: 1.87E-12 1.21E-09 1.21E-09 5.54E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 7.67E-15 7.79E-15 1.00E-14 1.11E-15 4.69E-16 1.32E-15 4.92E-17
> 4.93E-17
> res: 7.16E-17 5.06E-13 4.30E-13 6.54E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 420
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7064E-01 -5.7064E-01 -5.7064E-01
> -5.4320E-01 -5.4320E-01 -5.3443E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
>
> ,Min el dens= 3.0186E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0757E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.7655549738242860E-005
> ETOT 42 -49.669117423351 -1.445E-06 4.766E-05 1.040E-03 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371250E-01 hartree
> findmin : lambda_predict 3.4866E-01 etotal_predict -4.9669117451E+01
> scfcge: actual 42-14-1 4.9900E-01 -4.966911742335E+01 3.1641E-04
> scfcge: predict 3.4866E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 43
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 43
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 7.59E-13 6.04E-13 6.17E-13 8.61E-10 8.60E-10 8.65E-10 1.47E-10
> 1.50E-10
> res: 1.54E-10 1.44E-12 1.45E-12 1.45E-12
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 3.96E-15 1.98E-15 1.74E-15 1.34E-12 1.39E-12 1.49E-12 1.51E-11
> 1.22E-11
> res: 2.30E-11 5.07E-15 2.51E-16 3.32E-16
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 421
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5162E-01 -5.5162E-01 -5.5162E-01
> -4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6962E-01 -4.6962E-01 -4.6962E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 3.26E-12 8.39E-13 1.67E-12 6.04E-10 6.20E-10 6.16E-10 1.83E-10
> 8.34E-11
> res: 5.32E-08 2.25E-10 9.14E-07 1.19E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 4.24E-14 1.78E-15 9.68E-15 1.11E-12 1.57E-12 1.22E-11 3.40E-11
> 9.21E-12
> res: 4.51E-08 3.82E-10 1.04E-06 8.33E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 422
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4865E-01 -5.4865E-01 -5.4820E-01
> -5.0544E-01 -4.7879E-01 -4.7879E-01 -4.7207E-01 -4.7201E-01 -4.7132E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 6.48E-12 8.39E-13 8.56E-13 2.95E-10 2.11E-10 1.25E-09 2.96E-10
> 1.74E-11
> res: 2.02E-11 9.37E-13 1.21E-10 5.46E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 8.90E-15 1.23E-15 1.43E-15 1.27E-15 2.66E-12 2.62E-11 1.52E-14
> 7.58E-12
> res: 5.84E-12 1.11E-13 4.78E-10 2.15E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 423
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4527E-01 -5.4527E-01
> -5.3131E-01 -4.8477E-01 -4.8477E-01 -4.8159E-01 -4.7300E-01 -4.7230E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 3.76E-12 1.96E-12 2.85E-12 1.12E-09 3.69E-10 1.57E-10 1.08E-10
> 1.26E-10
> res: 1.05E-10 5.41E-08 2.42E-11 9.24E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
> res: 1.31E-14 9.08E-15 1.74E-14 1.92E-11 2.75E-12 1.97E-12 2.09E-11
> 5.87E-11
> res: 1.22E-11 4.37E-08 8.69E-11 4.51E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 424
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5200E-01 -5.4505E-01 -5.4485E-01
> -5.0827E-01 -5.0700E-01 -4.8841E-01 -4.7904E-01 -4.7817E-01 -4.7050E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 3.96E-12 2.96E-12 2.15E-12 4.63E-10 6.14E-10 1.15E-10 2.26E-10
> 4.70E-11
> res: 3.84E-11 8.57E-10 2.48E-08 9.23E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 3.65E-14 1.33E-14 6.05E-15 1.36E-11 3.00E-12 1.14E-14 1.58E-11
> 1.05E-11
> res: 1.18E-12 5.03E-10 1.68E-08 4.19E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 425
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5005E-01 -5.4904E-01 -5.4082E-01
> -5.3717E-01 -5.0863E-01 -5.0175E-01 -4.8527E-01 -4.7866E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.46E-12 3.42E-12 3.41E-12 1.48E-09 1.48E-09 4.37E-13 1.43E-12
> 3.12E-13
> res: 3.08E-12 4.29E-12 4.31E-12 1.07E-06
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.16E-14 5.33E-14 5.10E-14 3.48E-12 3.51E-12 8.33E-18 1.80E-14
> 1.93E-16
> res: 9.79E-15 5.10E-14 5.27E-14 4.55E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 426
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5179E-01 -5.5179E-01 -5.4338E-01
> -5.3814E-01 -5.3529E-01 -5.1410E-01 -4.8607E-01 -4.8607E-01 -4.6999E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 4.00E-12 1.99E-12 1.99E-12 7.79E-10 7.34E-10 3.11E-11 3.37E-11
> 3.58E-11
> res: 2.10E-12 2.84E-09 1.39E-10 1.17E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 2.92E-15 8.09E-15 7.87E-15 6.75E-12 7.94E-12 1.44E-14 1.87E-11
> 1.95E-11
> res: 6.02E-14 2.56E-09 9.30E-12 3.14E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 427
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5556E-01 -5.5556E-01 -5.3835E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9134E-01 -4.7807E-01 -4.7807E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 4.11E-12 1.11E-12 2.03E-12 2.60E-10 2.44E-10 4.31E-10 4.86E-11
> 5.52E-12
> res: 1.78E-11 1.36E-10 2.88E-08 2.88E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.05E-14 6.49E-15 2.62E-15 1.26E-12 1.19E-14 1.35E-11 8.91E-15
> 6.55E-12
> res: 2.15E-13 2.53E-12 2.11E-08 1.29E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 428
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5915E-01 -5.5612E-01 -5.4667E-01
> -5.4004E-01 -5.1013E-01 -5.0558E-01 -4.9720E-01 -4.7606E-01 -4.7521E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.38E-12 1.96E-12 1.97E-12 5.61E-10 5.20E-10 2.71E-10 4.21E-13
> 1.48E-12
> res: 2.06E-12 2.76E-10 2.45E-10 2.83E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.08E-14 5.25E-15 4.70E-15 5.81E-12 5.59E-12 4.33E-16 8.55E-17
> 1.73E-14
> res: 1.85E-14 2.92E-13 7.46E-12 2.97E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 429
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6230E-01 -5.6230E-01 -5.5842E-01
> -5.4330E-01 -5.3815E-01 -5.0666E-01 -4.8879E-01 -4.7769E-01 -4.7769E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 4.14E-13 4.14E-13 4.14E-13 2.86E-10 2.86E-10 2.86E-10 4.06E-13
> 4.06E-13
> res: 6.25E-13 2.92E-10 2.92E-10 2.88E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.74E-15 1.71E-15 1.31E-15 3.34E-16 1.89E-16 6.55E-16 7.68E-17
> 7.69E-17
> res: 5.66E-17 4.14E-13 2.28E-13 3.01E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 430
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7063E-01 -5.7063E-01 -5.7063E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
>
> ,Min el dens= 3.0179E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0758E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.5079523784482109E-005
> ETOT 43 -49.669118744336 -1.321E-06 4.508E-05 1.546E-04 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371235E-01 hartree
> findmin : lambda_predict 2.9670E-01 etotal_predict -4.9669118748E+01
> scfcge: actual 43-14-2 3.4866E-01 -4.966911874434E+01 6.7159E-05
> scfcge: predict 2.9670E-01 not close enough => continue minim.
>
> ITER STEP NUMBER 44
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 44
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 9.24E-14 7.54E-14 7.40E-14 1.76E-10 1.67E-10 1.74E-10 2.23E-11
> 2.11E-11
> res: 1.97E-11 1.76E-13 1.74E-13 1.74E-13
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 4.77E-16 2.64E-16 1.99E-16 1.79E-13 2.07E-13 1.58E-13 4.94E-12
> 8.16E-12
> res: 2.69E-11 5.75E-15 6.30E-16 6.66E-16
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 431
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5162E-01 -5.5162E-01 -5.5162E-01
> -4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6963E-01 -4.6963E-01 -4.6963E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 3.98E-13 1.02E-13 2.07E-13 1.47E-10 1.66E-10 3.03E-10 6.74E-11
> 1.67E-11
> res: 3.97E-08 8.66E-11 8.41E-07 1.08E-07
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.25E-14 2.01E-16 1.46E-15 2.66E-13 2.59E-13 2.66E-12 3.30E-11
> 6.12E-12
> res: 3.39E-08 2.01E-10 9.54E-07 7.57E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 432
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4865E-01 -5.4865E-01 -5.4820E-01
> -5.0544E-01 -4.7879E-01 -4.7879E-01 -4.7207E-01 -4.7202E-01 -4.7132E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 7.79E-13 1.01E-13 1.03E-13 3.53E-11 2.57E-11 5.14E-10 3.53E-11
> 2.30E-12
> res: 2.69E-12 1.52E-13 1.04E-10 3.75E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 1.05E-15 1.36E-16 1.73E-16 1.76E-16 3.25E-13 4.49E-12 1.82E-15
> 1.17E-11
> res: 7.07E-12 1.00E-13 3.68E-10 1.47E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 433
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4527E-01 -5.4527E-01
> -5.3130E-01 -4.8477E-01 -4.8477E-01 -4.8159E-01 -4.7301E-01 -4.7231E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 4.54E-13 2.41E-13 3.50E-13 3.38E-10 1.38E-10 2.87E-11 4.00E-11
> 2.57E-11
> res: 1.75E-11 4.33E-08 1.36E-11 8.66E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
> res: 2.23E-15 1.22E-15 4.06E-15 1.24E-12 5.83E-13 1.03E-12 1.68E-11
> 1.88E-11
> res: 1.29E-11 3.47E-08 5.28E-11 4.17E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 434
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5200E-01 -5.4504E-01 -5.4485E-01
> -5.0827E-01 -5.0700E-01 -4.8841E-01 -4.7905E-01 -4.7817E-01 -4.7085E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 4.83E-13 3.76E-13 2.56E-13 1.79E-10 1.61E-10 1.37E-11 6.42E-11
> 1.44E-11
> res: 5.06E-12 4.90E-10 1.72E-08 8.73E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 9.51E-15 4.06E-15 3.27E-15 5.77E-12 7.85E-13 9.26E-15 1.33E-11
> 9.64E-12
> res: 1.10E-12 2.37E-10 1.16E-08 3.97E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 435
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5005E-01 -5.4903E-01 -5.4081E-01
> -5.3718E-01 -5.0863E-01 -5.0175E-01 -4.8527E-01 -4.7866E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.78E-13 4.05E-13 4.09E-13 2.73E-10 2.67E-10 5.22E-14 1.72E-13
> 3.74E-14
> res: 3.79E-13 6.00E-13 6.07E-13 7.92E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.53E-15 6.67E-15 7.82E-15 5.50E-13 4.45E-13 1.26E-17 2.16E-15
> 2.35E-17
> res: 1.28E-15 4.49E-14 4.43E-14 3.36E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 436
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5179E-01 -5.5179E-01 -5.4338E-01
> -5.3814E-01 -5.3528E-01 -5.1410E-01 -4.8607E-01 -4.8607E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 4.80E-13 2.44E-13 2.44E-13 2.03E-10 2.18E-10 3.72E-12 7.23E-12
> 7.97E-12
> res: 2.56E-13 1.36E-09 4.77E-11 5.38E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 3.51E-16 1.55E-15 1.60E-15 7.53E-13 6.46E-13 3.66E-15 1.31E-11
> 1.48E-11
> res: 7.65E-15 1.20E-09 2.23E-11 1.56E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 437
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5556E-01 -5.5556E-01 -5.3834E-01
> -5.0936E-01 -5.0936E-01 -5.0849E-01 -4.9134E-01 -4.7808E-01 -4.7808E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 4.92E-13 1.41E-13 2.43E-13 3.22E-11 2.92E-11 1.84E-10 5.82E-12
> 1.50E-12
> res: 2.14E-12 1.76E-11 1.95E-08 1.88E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.38E-15 1.40E-15 1.52E-15 4.07E-13 8.35E-15 5.26E-12 2.53E-15
> 4.57E-12
> res: 2.18E-13 5.04E-12 1.43E-08 8.28E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 438
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0269E+00 -1.0229E+00 -1.0162E+00 -5.5915E-01 -5.5612E-01 -5.4666E-01
> -5.4004E-01 -5.1013E-01 -5.0558E-01 -4.9720E-01 -4.7606E-01 -4.7521E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.69E-13 2.34E-13 2.33E-13 1.20E-10 1.14E-10 3.24E-11 5.03E-14
> 1.81E-13
> res: 2.51E-13 3.32E-11 6.05E-11 6.48E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.40E-15 3.13E-15 2.89E-15 1.23E-12 1.09E-12 1.38E-16 1.06E-17
> 2.11E-15
> res: 2.31E-15 2.31E-13 1.69E-11 9.01E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 439
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6230E-01 -5.6230E-01 -5.5842E-01
> -5.4330E-01 -5.3815E-01 -5.0667E-01 -4.8879E-01 -4.7769E-01 -4.7769E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 5.02E-14 5.02E-14 5.03E-14 3.41E-11 3.41E-11 3.41E-11 4.85E-14
> 4.85E-14
> res: 7.47E-14 3.50E-11 3.49E-11 1.61E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.47E-16 1.54E-16 2.04E-16 1.46E-16 3.41E-17 4.48E-16 9.60E-18
> 9.63E-18
> res: 7.05E-18 8.06E-13 2.66E-13 1.74E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 440
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7063E-01 -5.7063E-01 -5.7063E-01
> -5.4321E-01 -5.4321E-01 -5.3445E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
>
> ,Min el dens= 3.0172E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0758E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.1680903015820228E-005
> ETOT 44 -49.669119869789 -1.125E-06 4.168E-05 9.561E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371214E-01 hartree
> findmin : lambda_predict 3.0233E-01 etotal_predict -4.9669119870E+01
> scfcge: actual 44-14-3 2.9670E-01 -4.966911986979E+01 5.4087E-05
> scfcge: predict 3.0233E-01 suff. close => next line, ilinear= 0
> scfcge:
> scfcge: start 44-15-0 0.0000E+00 -4.966911986979E+01 5.4087E-05
>
> ITER STEP NUMBER 45
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 45
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 6.97E-13 3.06E-13 3.08E-13 2.00E-11 2.11E-11 1.99E-11 3.50E-11
> 4.64E-11
> res: 7.66E-11 5.47E-14 5.75E-14 5.74E-14
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 2.89E-15 9.02E-16 9.59E-16 1.78E-13 1.60E-13 1.55E-13 8.15E-12
> 7.80E-12
> res: 6.51E-12 4.30E-15 1.17E-15 1.25E-15
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 441
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6962E-01 -4.6962E-01 -4.6962E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 9.19E-13 4.27E-13 9.64E-13 9.62E-12 1.08E-11 5.93E-12 6.06E-11
> 8.16E-11
> res: 3.03E-08 4.99E-11 7.73E-07 9.80E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 7.01E-15 8.82E-16 6.73E-15 1.38E-12 1.32E-12 2.49E-12 2.83E-12
> 1.16E-11
> res: 2.57E-08 1.15E-10 8.72E-07 6.87E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 442
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0544E-01 -4.7879E-01 -4.7879E-01 -4.7206E-01 -4.7201E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.16E-12 4.65E-13 5.03E-13 6.62E-13 3.67E-12 1.26E-11 7.54E-13
> 9.37E-11
> res: 1.12E-10 2.87E-13 9.24E-11 2.56E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 2.81E-15 6.45E-16 1.40E-15 6.27E-16 5.43E-14 2.12E-12 4.71E-16
> 1.08E-11
> res: 1.21E-11 1.60E-14 4.63E-10 1.02E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 443
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8477E-01 -4.8477E-01 -4.8158E-01 -4.7300E-01 -4.7230E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.03E-12 1.06E-12 9.74E-13 1.25E-11 4.77E-12 3.13E-12 8.70E-12
> 1.67E-11
> res: 6.88E-12 3.49E-08 1.01E-11 7.94E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
> res: 7.15E-15 6.57E-15 3.70E-15 1.22E-12 1.17E-12 6.60E-14 4.29E-12
> 1.60E-11
> res: 8.45E-12 2.73E-08 3.44E-11 3.77E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 444
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5200E-01 -5.4504E-01 -5.4484E-01
> -5.0827E-01 -5.0700E-01 -4.8841E-01 -4.7904E-01 -4.7817E-01 -4.7115E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.07E-12 1.11E-12 5.60E-13 1.20E-12 4.86E-12 2.30E-12 7.83E-13
> 1.54E-11
> res: 1.72E-12 4.12E-10 1.18E-08 8.25E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 7.17E-15 6.69E-15 1.54E-15 5.83E-13 1.31E-12 1.65E-15 1.07E-13
> 5.47E-12
> res: 1.04E-13 2.17E-10 8.16E-09 3.76E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 445
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5005E-01 -5.4903E-01 -5.4081E-01
> -5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7866E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 9.33E-13 6.19E-13 6.20E-13 2.19E-11 2.49E-11 2.75E-13 5.70E-13
> 3.31E-15
> res: 9.61E-13 1.29E-12 1.35E-12 5.86E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 5.03E-15 2.47E-15 2.47E-15 4.60E-14 7.90E-14 6.98E-18 3.52E-15
> 5.52E-18
> res: 4.90E-15 1.37E-14 1.55E-14 2.49E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 446
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5179E-01 -5.5179E-01 -5.4338E-01
> -5.3814E-01 -5.3528E-01 -5.1409E-01 -4.8607E-01 -4.8607E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.10E-12 9.16E-13 9.16E-13 7.07E-12 7.67E-12 5.43E-13 3.20E-12
> 3.69E-12
> res: 3.60E-12 6.47E-10 8.97E-12 2.59E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 3.31E-15 3.63E-15 3.57E-15 1.90E-12 1.98E-12 1.86E-15 3.23E-12
> 3.43E-12
> res: 1.59E-14 6.08E-10 4.42E-12 7.71E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 447
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5556E-01 -5.5556E-01 -5.3834E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7807E-01 -4.7807E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.20E-12 8.52E-13 5.42E-13 5.15E-12 4.47E-12 3.00E-12 9.82E-13
> 2.83E-12
> res: 1.03E-12 3.64E-12 1.33E-08 1.23E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 5.56E-15 3.97E-15 1.46E-15 2.43E-15 2.73E-15 3.04E-13 1.98E-15
> 4.97E-12
> res: 1.73E-14 8.63E-14 9.96E-09 5.39E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 448
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5915E-01 -5.5612E-01 -5.4666E-01
> -5.4004E-01 -5.1013E-01 -5.0558E-01 -4.9720E-01 -4.7605E-01 -4.7521E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.10E-12 5.33E-13 5.33E-13 5.57E-12 5.29E-12 5.33E-12 2.84E-13
> 6.37E-13
> res: 8.86E-13 5.61E-12 8.50E-12 2.10E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 7.42E-15 1.42E-15 1.44E-15 1.62E-12 1.55E-12 2.28E-15 7.15E-18
> 3.47E-15
> res: 4.85E-15 8.48E-14 8.38E-12 2.50E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 449
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4330E-01 -5.3815E-01 -5.0667E-01 -4.8878E-01 -4.7769E-01 -4.7769E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 4.43E-13 4.43E-13 4.43E-13 5.62E-12 5.62E-12 5.63E-12 2.92E-13
> 2.92E-13
> res: 2.73E-13 6.37E-12 5.99E-12 9.08E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 6.77E-16 6.55E-16 5.24E-16 3.94E-16 1.63E-16 5.65E-16 5.58E-18
> 5.59E-18
> res: 2.20E-17 1.15E-13 4.76E-14 1.15E-09
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 450
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
>
> ,Min el dens= 3.0169E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.7721703138830967E-005
> ETOT 45 -49.669120870775 -1.001E-06 3.772E-05 4.482E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371233E-01 hartree
> nlinear, ilinear 0 0
> compute new search direction
> scfcge: actual 45-15-off 2.4541E-01 -4.966912087077E+01 2.5689E-05,
> end=2
>
> ITER STEP NUMBER 46
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 46
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.02E-12 4.44E-13 4.42E-13 3.62E-11 4.18E-11 4.11E-11 6.31E-11
> 6.87E-11
> res: 8.52E-11 8.38E-14 8.51E-14 8.52E-14
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 4.20E-15 1.35E-15 1.16E-15 3.55E-13 2.59E-13 2.71E-13 2.02E-11
> 2.13E-11
> res: 2.00E-11 1.20E-15 1.89E-16 1.90E-16
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 451
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.33E-12 6.19E-13 1.40E-12 2.47E-11 2.50E-11 3.58E-11 5.77E-12
> 1.10E-10
> res: 2.33E-08 3.92E-11 7.10E-07 8.92E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.27E-14 1.16E-15 1.01E-14 3.42E-12 3.38E-12 4.81E-12 1.13E-11
> 2.76E-11
> res: 1.96E-08 8.19E-11 7.97E-07 6.24E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 452
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0544E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7201E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.67E-12 6.74E-13 7.34E-13 8.09E-13 4.49E-12 3.92E-11 9.45E-13
> 1.54E-10
> res: 1.61E-10 3.73E-13 8.36E-11 1.75E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 5.24E-15 8.86E-16 2.05E-15 9.32E-16 3.02E-14 2.29E-12 6.65E-16
> 3.22E-11
> res: 3.13E-11 4.68E-15 5.90E-10 7.14E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 453
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.49E-12 1.54E-12 1.41E-12 4.16E-11 1.79E-11 4.04E-12 3.22E-12
> 1.36E-11
> res: 6.52E-12 2.78E-08 8.98E-12 7.14E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
> res: 1.06E-14 9.83E-15 4.70E-15 1.89E-12 3.38E-12 1.89E-13 5.00E-12
> 2.67E-11
> res: 9.59E-13 2.13E-08 2.75E-11 3.35E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 454
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7143E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.54E-12 1.58E-12 8.06E-13 8.51E-12 1.44E-11 3.02E-12 3.48E-12
> 9.94E-12
> res: 2.72E-12 4.31E-10 8.04E-09 7.81E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.05E-14 9.72E-15 2.34E-15 4.60E-12 3.68E-12 7.37E-16 4.71E-12
> 1.66E-11
> res: 2.17E-12 2.83E-10 5.82E-09 3.56E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 455
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4081E-01
> -5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6728E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.36E-12 8.86E-13 8.87E-13 4.07E-11 4.35E-11 4.01E-13 8.28E-13
> 5.30E-15
> res: 1.39E-12 1.97E-12 1.99E-12 4.34E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 7.38E-15 3.71E-15 4.23E-15 8.62E-14 9.25E-14 1.02E-17 5.05E-15
> 7.29E-18
> res: 7.02E-15 1.16E-14 1.26E-14 1.84E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 456
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.59E-12 1.33E-12 1.33E-12 2.09E-11 2.21E-11 7.18E-13 3.55E-12
> 3.63E-12
> res: 5.31E-12 3.04E-10 5.39E-12 1.31E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 5.12E-15 4.88E-15 5.03E-15 4.01E-12 4.20E-12 1.53E-15 5.83E-12
> 6.21E-12
> res: 2.28E-14 3.43E-10 2.80E-14 3.89E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 457
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3834E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.74E-12 1.24E-12 7.82E-13 6.80E-12 5.83E-12 9.13E-12 1.41E-12
> 4.14E-12
> res: 1.38E-12 5.44E-12 9.10E-09 8.12E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 8.19E-15 6.87E-15 2.15E-15 1.92E-13 3.37E-15 2.99E-12 2.58E-15
> 1.02E-11
> res: 1.50E-14 5.02E-12 7.02E-09 3.53E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 458
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.60E-12 7.69E-13 7.69E-13 1.11E-11 1.04E-11 7.02E-12 4.14E-13
> 9.27E-13
> res: 1.29E-12 7.34E-12 8.55E-12 1.30E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.09E-14 1.88E-15 9.85E-16 4.31E-12 3.10E-12 3.42E-15 1.04E-17
> 4.98E-15
> res: 6.97E-15 2.39E-14 1.07E-12 1.88E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 459
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 6.49E-13 6.49E-13 6.48E-13 7.39E-12 7.39E-12 7.39E-12 4.27E-13
> 4.27E-13
> res: 3.93E-13 7.69E-12 7.71E-12 5.12E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.68E-15 1.69E-15 1.76E-15 5.33E-16 6.24E-16 6.62E-16 8.06E-18
> 8.06E-18
> res: 3.17E-17 4.44E-14 2.39E-14 7.96E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 460
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0167E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.3490742441560352E-005
> ETOT 46 -49.669121762368 -8.916E-07 3.349E-05 1.327E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371272E-01 hartree
> findmin : lambda_predict 5.4345E-01 etotal_predict -4.9669121762E+01
> scfcge: actual 46-15-1 5.4344E-01 -4.966912176237E+01 7.9831E-06
> scfcge: predict 5.4345E-01 suff. close => next line, ilinear= 1
> scfcge:
> scfcge: start 46-16-0 0.0000E+00 -4.966912176237E+01 7.9831E-06
>
> ITER STEP NUMBER 47
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 47
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.96E-14 1.03E-14 9.44E-15 3.62E-13 4.51E-13 4.36E-13 3.40E-11
> 3.16E-11
> res: 4.56E-11 9.76E-16 8.81E-16 8.80E-16
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 1.93E-16 4.12E-17 3.69E-17 7.84E-14 5.99E-14 7.74E-14 8.35E-12
> 6.87E-12
> res: 6.79E-12 1.43E-15 1.33E-15 1.35E-15
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 461
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.63E-14 9.64E-15 1.91E-14 4.94E-13 4.61E-13 3.83E-13 1.75E-12
> 3.95E-11
> res: 1.75E-08 1.82E-11 6.51E-07 8.15E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 2.28E-16 3.38E-17 1.33E-16 2.28E-13 1.96E-13 3.52E-13 2.53E-12
> 9.99E-12
> res: 1.47E-08 4.14E-11 7.28E-07 5.69E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 462
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7201E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.17E-14 9.59E-15 1.92E-14 4.97E-13 3.87E-13 1.55E-13 4.94E-13
> 3.80E-11
> res: 4.03E-11 2.97E-15 7.76E-11 1.21E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 4.49E-17 1.27E-17 6.94E-17 1.27E-16 5.67E-16 1.25E-14 1.52E-16
> 1.12E-11
> res: 1.02E-11 7.83E-14 5.53E-10 4.92E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 463
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.32E-14 2.21E-14 1.54E-14 2.05E-13 6.62E-13 3.33E-13 3.02E-13
> 2.40E-12
> res: 7.13E-13 2.16E-08 3.79E-12 6.30E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> res: 9.01E-17 7.53E-17 5.99E-17 1.04E-13 4.45E-13 1.40E-15 3.31E-13
> 5.33E-12
> res: 5.94E-13 1.63E-08 1.38E-11 2.92E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 464
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7167E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.03E-14 1.68E-14 1.64E-14 6.38E-13 5.27E-13 2.65E-13 5.19E-13
> 1.81E-12
> res: 1.30E-13 1.53E-10 5.59E-09 7.41E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 8.45E-17 6.45E-17 7.01E-17 9.35E-14 2.71E-13 4.80E-16 7.57E-16
> 3.50E-12
> res: 6.68E-14 1.38E-10 4.05E-09 3.38E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 465
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.79E-14 1.43E-14 1.51E-14 1.73E-12 1.84E-12 2.03E-14 3.09E-14
> 5.02E-15
> res: 3.82E-15 8.84E-15 9.82E-15 3.21E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 3.36E-17 5.96E-17 6.41E-17 4.96E-14 4.77E-14 8.35E-19 9.35E-17
> 6.44E-18
> res: 2.47E-16 4.28E-14 5.55E-14 1.36E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 466
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.45E-14 1.38E-14 1.35E-14 6.38E-13 5.75E-13 8.03E-14 1.83E-13
> 1.77E-13
> res: 1.41E-14 1.34E-10 5.56E-13 6.15E-11
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 9.47E-17 5.91E-17 5.70E-17 2.60E-13 2.58E-13 6.49E-16 2.56E-13
> 2.80E-13
> res: 1.13E-16 1.57E-10 9.61E-14 1.89E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 467
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.18E-14 1.18E-14 1.42E-14 5.67E-13 5.20E-13 4.58E-13 1.12E-13
> 1.89E-13
> res: 4.94E-14 3.28E-13 6.27E-09 5.39E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 5.84E-17 1.61E-16 6.06E-17 1.45E-15 4.97E-16 8.96E-14 7.45E-17
> 3.45E-13
> res: 2.08E-14 4.77E-16 4.85E-09 2.33E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 468
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.90E-14 1.19E-14 1.28E-14 6.79E-13 6.59E-13 5.95E-13 2.19E-14
> 3.24E-14
> res: 2.61E-14 5.86E-13 7.71E-13 1.77E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 5.62E-17 2.63E-17 4.22E-17 2.03E-14 4.21E-14 3.36E-16 8.74E-19
> 9.56E-17
> res: 1.17E-16 1.05E-13 4.95E-13 2.34E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 469
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.09E-14 1.09E-14 1.09E-14 6.20E-13 6.20E-13 6.20E-13 2.34E-14
> 2.34E-14
> res: 1.04E-14 6.11E-13 6.06E-13 2.92E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 2.11E-17 2.11E-17 2.13E-17 1.98E-16 1.41E-16 3.02E-16 7.53E-19
> 7.55E-19
> res: 1.68E-18 9.16E-14 6.45E-14 4.48E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 470
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0163E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.9242353248218704E-005
> ETOT 47 -49.669122558568 -7.962E-07 2.924E-05 1.315E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371275E-01 hartree
> nlinear, ilinear 1 1
> compute new search direction
> energy CG update : after 2D interpolation,
> computation in the next plane
>
> scfcge: actual 47-16-off 2.5791E-01 -4.966912255857E+01 5.7110E-06,
> end=4
> scfcge:
>
> ITER STEP NUMBER 48
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 48
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.80E-14 1.50E-14 1.49E-14 1.97E-12 2.24E-12 2.05E-12 2.89E-12
> 4.96E-12
> res: 4.28E-12 1.48E-15 1.56E-15 1.56E-15
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 1.67E-16 4.00E-17 3.44E-17 4.68E-15 6.03E-15 5.82E-15 2.83E-12
> 1.83E-12
> res: 1.71E-12 9.70E-17 7.70E-18 7.57E-18
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 471
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.70E-14 1.32E-14 4.36E-14 6.42E-13 7.53E-13 4.13E-13 2.68E-13
> 4.73E-12
> res: 1.31E-08 8.77E-12 5.97E-07 7.44E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.83E-16 3.01E-17 2.12E-16 2.39E-14 1.43E-14 3.23E-14 2.92E-13
> 2.50E-12
> res: 1.11E-08 2.20E-11 6.65E-07 5.18E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 472
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7202E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.72E-14 1.13E-14 3.34E-14 7.69E-14 7.38E-14 1.10E-12 7.49E-14
> 3.15E-12
> res: 2.94E-12 9.43E-15 7.36E-11 8.37E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 1.03E-16 3.10E-17 7.17E-17 3.80E-18 1.70E-15 7.36E-14 2.82E-17
> 2.21E-12
> res: 1.94E-12 8.03E-15 5.05E-10 3.39E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 473
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 5.55E-14 4.89E-14 4.00E-14 1.44E-12 1.54E-13 6.95E-14 2.06E-14
> 3.97E-13
> res: 3.82E-13 1.66E-08 2.42E-12 5.48E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> res: 1.60E-16 2.09E-16 5.88E-17 1.82E-14 5.05E-14 1.27E-14 3.74E-14
> 4.54E-13
> res: 4.55E-13 1.24E-08 8.00E-12 2.52E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 474
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7189E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 5.21E-14 4.80E-14 3.31E-14 1.89E-13 1.54E-13 5.06E-14 2.32E-13
> 1.53E-13
> res: 5.75E-14 5.76E-11 3.91E-09 7.04E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.41E-16 2.10E-16 6.30E-17 6.50E-14 3.76E-14 2.37E-16 5.74E-14
> 1.14E-13
> res: 7.30E-15 5.24E-11 2.82E-09 3.21E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 475
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 4.66E-14 3.27E-14 3.27E-14 2.45E-12 2.43E-12 1.96E-14 1.95E-14
> 1.97E-16
> res: 2.73E-14 5.50E-14 7.27E-14 2.37E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 7.15E-17 1.85E-17 3.98E-17 6.39E-15 6.62E-15 3.32E-19 4.19E-17
> 1.10E-18
> res: 4.80E-17 2.08E-15 1.52E-15 1.00E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 476
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 6.74E-14 3.98E-14 3.98E-14 3.65E-13 4.19E-13 9.23E-15 6.99E-14
> 7.13E-14
> res: 3.08E-13 6.31E-11 4.74E-13 3.01E-11
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 2.00E-16 7.88E-17 8.45E-17 5.51E-14 4.21E-14 4.10E-16 3.27E-14
> 2.91E-14
> res: 1.48E-16 7.02E-11 5.30E-13 9.20E-11
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 477
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 6.55E-14 3.96E-14 3.28E-14 1.08E-13 1.12E-13 1.35E-13 6.22E-14
> 1.14E-13
> res: 4.75E-14 9.58E-14 4.37E-09 3.60E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.86E-16 1.01E-16 5.36E-17 1.45E-14 1.16E-17 6.28E-14 6.65E-17
> 5.56E-14
> res: 7.62E-16 5.46E-14 3.37E-09 1.54E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 478
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 5.92E-14 3.25E-14 3.25E-14 1.42E-13 1.62E-13 1.05E-13 2.00E-14
> 2.19E-14
> res: 2.88E-14 1.32E-13 3.91E-13 5.41E-13
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 2.26E-16 3.41E-17 3.20E-17 4.16E-14 5.19E-14 1.70E-17 2.98E-19
> 6.60E-17
> res: 1.01E-16 1.24E-15 5.55E-13 6.06E-13
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 479
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 3.23E-14 3.23E-14 3.23E-14 1.08E-13 1.08E-13 1.08E-13 2.05E-14
> 2.05E-14
> res: 5.09E-15 1.49E-13 1.44E-13 1.72E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.13E-17 1.13E-17 1.22E-17 4.62E-18 4.05E-18 4.81E-18 3.00E-19
> 3.02E-19
> res: 2.04E-18 2.21E-14 1.16E-14 2.52E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 480
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0160E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.5170076449781901E-005
> ETOT 48 -49.669123273592 -7.150E-07 2.517E-05 1.764E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371266E-01 hartree
> nlinear, ilinear 1 0
> scfcge: actual 48-17-off 1.8054E-01 -4.966912327359E+01 6.3668E-06,
> end=3
>
> ITER STEP NUMBER 49
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 49
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.78E-14 7.63E-15 7.48E-15 6.13E-14 6.12E-14 6.12E-14 1.98E-13
> 1.14E-13
> res: 1.38E-13 1.64E-15 1.61E-15 1.61E-15
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 4.73E-17 8.63E-18 4.71E-18 2.08E-15 2.60E-16 9.02E-17 7.20E-13
> 3.50E-13
> res: 3.82E-13 9.48E-17 1.42E-18 1.44E-18
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 481
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.90E-14 7.44E-15 9.92E-15 5.21E-14 5.11E-14 1.02E-13 1.62E-13
> 3.02E-13
> res: 9.86E-09 4.14E-12 5.48E-07 6.80E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 6.90E-17 7.00E-18 1.44E-17 4.71E-15 4.10E-15 2.80E-16 9.13E-14
> 9.08E-13
> res: 8.35E-09 1.13E-11 6.07E-07 4.73E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 482
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7202E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.32E-14 6.75E-15 1.05E-14 3.69E-13 3.05E-14 5.63E-14 3.70E-13
> 1.39E-13
> res: 1.26E-13 6.49E-15 6.94E-11 5.80E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 2.25E-17 8.36E-18 1.35E-17 3.72E-17 1.07E-15 2.54E-14 3.05E-17
> 6.71E-13
> res: 5.34E-13 8.86E-15 4.87E-10 2.35E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 483
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.89E-14 1.04E-14 1.12E-14 7.83E-14 3.99E-14 6.53E-14 1.58E-13
> 1.28E-13
> res: 1.19E-13 1.26E-08 1.52E-12 4.70E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> res: 3.26E-17 2.48E-17 1.95E-17 1.74E-14 3.59E-15 3.45E-15 6.18E-14
> 2.24E-15
> res: 9.04E-14 9.31E-09 4.89E-12 2.14E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 484
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7207E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.88E-14 1.15E-14 1.21E-14 2.96E-13 2.87E-14 2.08E-14 2.84E-13
> 6.04E-14
> res: 1.07E-14 2.28E-11 2.73E-09 6.69E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 4.40E-17 2.36E-17 1.51E-17 2.19E-14 1.31E-14 1.13E-16 2.73E-15
> 1.21E-13
> res: 4.32E-16 2.47E-11 1.97E-09 3.05E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 485
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.53E-14 1.36E-14 1.35E-14 5.60E-14 8.11E-14 1.20E-14 1.17E-14
> 3.38E-16
> res: 3.35E-15 2.34E-15 2.15E-15 1.75E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.10E-17 3.03E-17 2.99E-17 8.24E-15 3.80E-15 3.27E-19 7.98E-17
> 7.54E-19
> res: 1.96E-17 5.99E-15 3.83E-15 7.41E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 486
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.93E-14 1.00E-14 1.00E-14 5.18E-14 5.24E-14 2.23E-14 1.19E-13
> 1.36E-13
> res: 1.22E-13 2.96E-11 2.06E-13 1.47E-11
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 4.01E-17 1.43E-17 1.44E-17 1.07E-14 1.34E-14 7.56E-17 6.71E-14
> 6.14E-14
> res: 1.08E-17 3.35E-11 1.74E-13 4.52E-11
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 487
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.86E-14 9.11E-15 1.19E-14 5.13E-14 1.10E-13 3.44E-14 8.00E-14
> 1.74E-13
> res: 3.74E-14 2.53E-14 3.05E-09 2.42E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 2.75E-17 1.48E-17 1.26E-17 1.20E-15 4.57E-17 1.09E-14 4.68E-17
> 7.54E-14
> res: 2.15E-16 1.70E-15 2.36E-09 1.03E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 488
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.35E-14 1.18E-14 1.18E-14 5.34E-14 5.18E-14 5.73E-14 1.22E-14
> 1.18E-14
> res: 1.03E-14 5.32E-14 1.30E-13 1.21E-13
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 2.85E-17 1.37E-17 1.34E-17 1.69E-14 1.78E-14 3.06E-18 3.08E-19
> 7.90E-17
> res: 8.16E-17 6.74E-15 1.66E-13 2.02E-13
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 489
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 9.95E-15 9.95E-15 9.95E-15 6.10E-14 6.10E-14 6.10E-14 1.23E-14
> 1.23E-14
> res: 7.92E-15 6.07E-14 5.94E-14 1.01E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.03E-17 1.03E-17 1.03E-17 1.74E-18 1.44E-18 1.85E-18 2.98E-19
> 2.99E-19
> res: 8.42E-19 1.91E-14 1.03E-14 1.47E-10
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 490
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0158E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 2.1400972683037147E-005
> ETOT 49 -49.669123918060 -6.445E-07 2.140E-05 1.760E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371265E-01 hartree
> findmin : lambda_predict -8.0842E-01 etotal_predict -4.9669123919E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 49-17-1 1.8054E-01 -4.966912391806E+01 5.7390E-06
> scfcge: predict -8.0842E-01 restart the algorithm
> scfcge:
> scfcge: start 49-18-0 0.0000E+00 -4.966912391806E+01 5.7390E-06
>
> ITER STEP NUMBER 50
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 50
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.21E-14 4.28E-15 4.27E-15 4.54E-14 4.59E-14 4.59E-14 3.96E-13
> 9.64E-13
> res: 6.61E-13 7.91E-16 7.65E-16 7.65E-16
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 2.80E-17 3.40E-18 1.26E-18 7.94E-16 7.77E-16 2.91E-16 2.68E-13
> 1.75E-13
> res: 1.80E-13 4.17E-17 1.05E-17 1.05E-17
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 491
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.28E-14 4.43E-15 6.96E-15 3.21E-14 3.30E-14 9.86E-14 2.38E-13
> 9.77E-14
> res: 7.43E-09 1.91E-12 5.02E-07 6.22E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 5.33E-17 2.57E-18 1.38E-17 3.01E-15 3.70E-15 6.16E-15 9.44E-14
> 2.76E-13
> res: 6.30E-09 5.61E-12 5.54E-07 4.32E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 492
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7202E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.43E-14 4.13E-15 6.65E-15 2.41E-13 1.97E-14 3.38E-13 2.40E-13
> 1.96E-13
> res: 2.61E-13 1.22E-15 6.56E-11 4.02E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 1.26E-17 3.22E-18 3.08E-18 1.45E-17 3.80E-16 2.52E-14 2.30E-17
> 4.43E-13
> res: 3.93E-13 9.77E-16 4.65E-10 1.62E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 493
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.25E-14 7.61E-15 7.17E-15 1.90E-13 2.51E-14 4.36E-14 1.98E-13
> 7.08E-14
> res: 4.60E-14 9.53E-09 9.91E-13 3.98E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> res: 1.79E-17 1.64E-17 1.87E-17 1.32E-14 9.19E-16 4.52E-15 6.38E-14
> 4.94E-15
> res: 2.12E-14 6.94E-09 3.02E-12 1.80E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 494
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7222E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.25E-14 8.01E-15 7.35E-15 2.39E-13 5.45E-14 1.36E-14 1.87E-13
> 1.34E-13
> res: 7.31E-15 8.67E-12 1.91E-09 6.37E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 3.83E-17 2.64E-17 9.26E-18 1.57E-14 7.54E-15 2.61E-17 3.67E-15
> 1.11E-13
> res: 1.33E-16 1.15E-11 1.38E-09 2.90E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 495
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.09E-14 8.03E-15 8.03E-15 2.67E-13 2.75E-13 5.47E-15 4.20E-15
> 9.49E-17
> res: 1.80E-15 2.35E-15 2.03E-15 1.29E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 7.38E-18 2.81E-17 2.79E-17 4.84E-15 2.33E-15 1.81E-19 2.68E-17
> 4.39E-19
> res: 3.71E-17 5.68E-17 4.26E-17 5.48E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 496
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.27E-14 6.63E-15 6.63E-15 1.02E-13 9.41E-14 1.28E-14 1.50E-13
> 1.58E-13
> res: 7.84E-14 1.39E-11 6.53E-14 7.21E-12
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 2.41E-17 8.53E-18 1.03E-17 6.68E-15 9.37E-15 5.51E-17 7.44E-14
> 7.87E-14
> res: 3.97E-17 1.58E-11 5.41E-14 2.21E-11
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 497
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.24E-14 6.13E-15 7.30E-15 3.21E-14 7.16E-14 4.24E-14 4.86E-14
> 1.63E-13
> res: 2.19E-14 2.00E-14 2.14E-09 1.64E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 2.00E-17 7.98E-18 3.79E-18 2.51E-15 2.23E-17 7.70E-15 2.20E-17
> 1.02E-13
> res: 1.09E-16 6.09E-15 1.66E-09 6.96E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 498
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4004E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 9.93E-15 7.30E-15 7.30E-15 5.34E-14 6.52E-14 3.51E-14 5.67E-15
> 4.21E-15
> res: 3.79E-15 3.54E-14 4.65E-14 4.18E-14
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 2.07E-17 6.92E-18 7.16E-18 1.45E-14 8.87E-15 2.55E-17 1.75E-19
> 2.75E-17
> res: 2.39E-17 4.24E-17 6.31E-14 4.82E-14
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 499
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 6.50E-15 6.50E-15 6.50E-15 3.75E-14 3.75E-14 3.75E-14 5.88E-15
> 5.88E-15
> res: 3.19E-15 4.25E-14 4.09E-14 5.92E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 3.02E-18 3.02E-18 3.59E-18 6.76E-18 6.41E-18 6.76E-18 1.90E-19
> 1.90E-19
> res: 3.49E-19 9.24E-15 1.80E-15 8.54E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 500
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0156E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.8009744801009007E-005
> ETOT 50 -49.669124500326 -5.823E-07 1.801E-05 1.752E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371263E-01 hartree
> findmin : lambda_predict -1.2168E+00 etotal_predict -4.9669124502E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 50-18-1 1.2638E-01 -4.966912450033E+01 5.4377E-06
> scfcge: predict -1.2168E+00 restart the algorithm
> scfcge:
> scfcge: start 50-19-0 0.0000E+00 -4.966912450033E+01 5.4377E-06
>
> ITER STEP NUMBER 51
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 51
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 7.01E-15 2.29E-15 2.29E-15 2.52E-14 2.49E-14 2.40E-14 2.06E-12
> 3.61E-12
> res: 2.98E-12 4.28E-16 3.69E-16 3.69E-16
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 1.53E-17 3.18E-18 3.14E-18 1.64E-15 1.90E-15 1.60E-15 3.18E-13
> 1.86E-13
> res: 2.49E-13 3.95E-17 5.26E-19 5.27E-19
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 501
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 7.31E-15 2.42E-15 4.22E-15 1.66E-14 1.81E-14 6.86E-14 3.89E-13
> 6.67E-13
> res: 5.60E-09 8.74E-13 4.60E-07 5.69E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 2.73E-17 3.12E-18 1.18E-17 2.42E-15 4.35E-15 6.80E-15 9.90E-14
> 2.26E-13
> res: 4.75E-09 2.67E-12 5.05E-07 3.95E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 502
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 7.84E-15 2.33E-15 3.67E-15 1.29E-13 9.86E-15 2.82E-13 1.29E-13
> 1.25E-12
> res: 1.42E-12 2.68E-16 6.21E-11 2.78E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 7.76E-18 2.67E-18 4.45E-18 5.95E-18 1.53E-15 2.18E-14 1.38E-17
> 4.45E-13
> res: 4.46E-13 4.42E-16 4.42E-10 1.12E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 503
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 7.14E-15 4.72E-15 4.07E-15 1.51E-13 1.32E-14 2.31E-14 1.95E-13
> 4.57E-14
> res: 2.04E-14 7.13E-09 6.50E-13 3.34E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> res: 1.17E-17 1.32E-17 1.21E-17 4.16E-15 1.29E-15 3.04E-15 4.42E-14
> 1.14E-14
> res: 6.31E-16 5.13E-09 1.88E-12 1.50E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 504
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7235E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 7.13E-15 4.71E-15 3.96E-15 1.55E-13 6.64E-14 6.45E-15 1.03E-13
> 2.16E-13
> res: 4.44E-15 3.22E-12 1.33E-09 6.05E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 2.22E-17 1.91E-17 4.12E-18 1.28E-14 8.49E-15 5.71E-18 3.62E-15
> 8.94E-14
> res: 4.66E-16 5.25E-12 9.64E-10 2.75E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 505
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 6.45E-15 4.24E-15 4.24E-15 2.27E-13 1.90E-13 2.19E-15 1.56E-15
> 3.39E-17
> res: 1.58E-15 1.58E-15 1.55E-15 9.55E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 5.52E-18 1.35E-17 1.35E-17 1.23E-15 9.24E-16 1.48E-19 7.48E-18
> 2.51E-19
> res: 1.90E-17 2.96E-17 2.05E-17 4.05E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 506
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 7.30E-15 3.81E-15 3.81E-15 8.13E-14 7.32E-14 6.46E-15 1.41E-13
> 1.51E-13
> res: 4.45E-14 6.54E-12 1.48E-14 3.53E-12
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 1.33E-17 7.85E-18 7.89E-18 7.99E-15 9.87E-15 2.46E-17 4.97E-14
> 5.39E-14
> res: 1.89E-17 7.49E-12 2.73E-15 1.08E-11
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 507
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 7.16E-15 3.56E-15 3.94E-15 1.61E-14 3.76E-14 4.03E-14 2.56E-14
> 1.43E-13
> res: 1.16E-14 1.23E-14 1.51E-09 1.11E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.21E-17 5.22E-18 5.26E-18 1.01E-15 1.42E-17 6.85E-15 1.03E-17
> 7.41E-14
> res: 6.14E-17 5.28E-15 1.17E-09 4.73E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 508
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4004E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 6.02E-15 3.93E-15 3.93E-15 4.80E-14 4.95E-14 1.76E-14 2.28E-15
> 1.59E-15
> res: 1.60E-15 1.87E-14 1.96E-14 1.87E-14
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.28E-17 5.40E-18 5.35E-18 1.06E-14 8.49E-15 1.75E-17 1.60E-19
> 7.72E-18
> res: 8.56E-18 1.95E-17 1.93E-14 7.35E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 509
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 3.58E-15 3.58E-15 3.58E-15 1.88E-14 1.88E-14 1.88E-14 2.39E-15
> 2.39E-15
> res: 1.17E-15 2.28E-14 2.11E-14 3.48E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 4.04E-18 4.04E-18 3.93E-18 1.29E-18 1.23E-18 1.28E-18 1.75E-19
> 1.75E-19
> res: 1.43E-19 1.26E-14 2.12E-15 4.97E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 510
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0154E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.5026847835088953E-005
> ETOT 51 -49.669125027452 -5.271E-07 1.503E-05 1.762E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371261E-01 hartree
> findmin : lambda_predict -1.4179E+00 etotal_predict -4.9669125029E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 51-19-1 8.8465E-02 -4.966912502745E+01 5.3150E-06
> scfcge: predict -1.4179E+00 restart the algorithm
> scfcge:
> scfcge: start 51-20-0 0.0000E+00 -4.966912502745E+01 5.3150E-06
>
> ITER STEP NUMBER 52
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 52
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 3.83E-15 1.20E-15 1.20E-15 1.13E-14 1.08E-14 1.08E-14 3.02E-12
> 3.59E-12
> res: 3.59E-12 2.60E-17 1.88E-16 1.88E-16
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 9.06E-18 1.96E-18 1.77E-18 1.36E-15 1.38E-15 1.13E-15 2.47E-13
> 6.31E-14
> res: 1.25E-13 6.54E-17 3.78E-19 3.78E-19
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 511
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 3.94E-15 1.29E-15 2.34E-15 8.44E-15 9.42E-15 4.45E-14 4.04E-13
> 1.74E-12
> res: 4.22E-09 4.12E-13 4.22E-07 5.21E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.58E-17 1.95E-18 7.40E-18 1.27E-15 2.53E-15 4.00E-15 6.54E-14
> 2.12E-13
> res: 3.59E-09 1.25E-12 4.61E-07 3.61E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 512
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 4.15E-15 1.26E-15 1.94E-15 6.69E-14 5.08E-15 1.60E-13 6.66E-14
> 2.31E-12
> res: 2.29E-12 7.25E-17 5.88E-11 1.93E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 4.64E-18 1.82E-18 2.33E-18 1.81E-18 5.62E-16 1.40E-14 6.12E-18
> 3.16E-13
> res: 2.98E-13 1.26E-16 4.20E-10 7.78E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 513
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 3.84E-15 2.63E-15 2.19E-15 8.30E-14 6.82E-15 1.17E-14 1.53E-13
> 2.79E-14
> res: 1.00E-14 5.28E-09 4.24E-13 2.79E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> res: 8.38E-18 7.98E-18 6.65E-18 7.44E-16 1.27E-15 1.61E-15 2.37E-14
> 9.84E-15
> res: 8.28E-17 3.77E-09 1.18E-12 1.25E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 514
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7246E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 3.83E-15 2.58E-15 2.06E-15 9.24E-14 4.59E-14 3.16E-15 5.34E-14
> 1.94E-13
> res: 2.42E-15 1.14E-12 9.34E-10 5.76E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.16E-17 1.13E-17 2.56E-18 6.81E-15 6.10E-15 2.28E-18 1.68E-15
> 5.70E-14
> res: 3.66E-16 2.31E-12 6.74E-10 2.62E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 515
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 3.54E-15 2.18E-15 2.18E-15 9.65E-14 8.23E-14 6.89E-16 6.46E-16
> 1.36E-17
> res: 1.11E-15 1.09E-15 1.06E-15 7.06E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 3.70E-18 6.24E-18 6.50E-18 3.75E-16 4.60E-16 1.73E-19 2.58E-18
> 1.39E-19
> res: 8.89E-18 1.72E-17 1.16E-17 2.99E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 516
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 3.97E-15 2.07E-15 2.07E-15 4.48E-14 4.51E-14 3.24E-15 1.13E-13
> 1.26E-13
> res: 2.41E-14 3.07E-12 5.96E-15 1.73E-12
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 7.63E-18 4.24E-18 4.34E-18 4.91E-15 6.16E-15 6.96E-18 2.81E-14
> 2.72E-14
> res: 9.03E-18 3.54E-12 5.05E-15 5.31E-12
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 517
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 3.91E-15 1.95E-15 2.05E-15 7.89E-15 1.92E-14 2.53E-14 1.31E-14
> 1.18E-13
> res: 6.00E-15 6.34E-15 1.07E-09 7.62E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 6.80E-18 2.97E-18 2.78E-18 6.10E-16 7.20E-18 5.72E-15 4.36E-18
> 4.34E-14
> res: 3.06E-17 2.81E-15 8.29E-10 3.23E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 518
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 3.37E-15 2.04E-15 2.04E-15 2.35E-14 2.62E-14 8.65E-15 7.18E-16
> 6.75E-16
> res: 7.30E-16 9.38E-15 9.74E-15 1.04E-14
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 7.37E-18 2.21E-18 2.30E-18 4.52E-15 5.11E-15 6.54E-18 1.98E-19
> 2.84E-18
> res: 4.57E-18 1.08E-17 8.89E-15 5.80E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 519
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.88E-15 1.88E-15 1.88E-15 9.21E-15 9.21E-15 9.21E-15 7.53E-16
> 7.53E-16
> res: 4.75E-16 1.34E-14 1.06E-14 2.05E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.20E-18 1.19E-18 1.36E-18 3.06E-19 3.28E-19 3.67E-19 2.24E-19
> 2.24E-19
> res: 4.67E-20 1.38E-14 1.46E-15 2.89E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 520
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0152E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.2450012990772869E-005
> ETOT 52 -49.669125505458 -4.780E-07 1.245E-05 1.786E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371258E-01 hartree
> findmin : lambda_predict -1.5052E+00 etotal_predict -4.9669125508E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 52-20-1 6.1925E-02 -4.966912550546E+01 5.2899E-06
> scfcge: predict -1.5052E+00 restart the algorithm
> scfcge:
> scfcge: start 52-21-0 0.0000E+00 -4.966912550546E+01 5.2899E-06
>
> ITER STEP NUMBER 53
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 53
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.02E-15 6.29E-16 6.23E-16 5.36E-15 5.40E-15 5.19E-15 2.46E-12
> 1.88E-12
> res: 2.29E-12 1.76E-17 9.65E-17 9.65E-17
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 4.78E-18 1.26E-18 1.23E-18 7.74E-16 8.04E-16 6.70E-16 8.59E-14
> 1.60E-14
> res: 3.30E-14 2.21E-17 3.53E-19 3.53E-19
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 521
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.06E-15 6.72E-16 1.25E-15 4.13E-15 4.60E-15 2.52E-14 3.12E-13
> 1.64E-12
> res: 3.19E-09 2.08E-13 3.86E-07 4.77E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 8.22E-18 1.26E-18 4.28E-18 4.45E-16 1.11E-15 1.77E-15 3.30E-14
> 1.25E-13
> res: 2.71E-09 6.05E-13 4.20E-07 3.31E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 522
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.15E-15 6.64E-16 9.99E-16 3.43E-14 2.46E-15 8.23E-14 3.41E-14
> 1.74E-12
> res: 1.81E-12 3.19E-17 5.58E-11 1.34E-09
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 2.59E-18 1.07E-18 1.18E-18 9.26E-19 2.65E-16 7.26E-15 1.91E-18
> 1.50E-13
> res: 1.16E-13 5.95E-17 3.98E-10 5.39E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 523
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.01E-15 1.41E-15 1.16E-15 3.92E-14 3.25E-15 5.90E-15 1.09E-13
> 1.54E-14
> res: 5.52E-15 3.89E-09 2.76E-13 2.31E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> res: 4.61E-18 4.46E-18 3.80E-18 1.93E-16 2.62E-16 8.16E-16 9.95E-15
> 6.30E-15
> res: 3.32E-16 2.75E-09 7.43E-13 1.03E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 524
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7255E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.00E-15 1.38E-15 1.05E-15 5.24E-14 2.31E-14 1.57E-15 2.75E-14
> 1.48E-13
> res: 1.30E-15 3.72E-13 6.53E-10 5.48E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 6.14E-18 6.28E-18 1.10E-18 2.84E-15 3.57E-15 6.85E-19 1.03E-15
> 3.35E-14
> res: 1.85E-16 9.24E-13 4.72E-10 2.49E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 525
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.87E-15 1.11E-15 1.11E-15 3.87E-14 4.53E-14 1.55E-16 2.90E-16
> 5.83E-18
> res: 6.59E-16 6.61E-16 6.22E-16 5.21E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 2.24E-18 3.06E-18 3.35E-18 2.14E-16 1.67E-16 2.13E-19 1.09E-18
> 7.36E-20
> res: 4.12E-18 1.11E-17 7.11E-18 2.21E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 526
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.09E-15 1.09E-15 1.09E-15 2.06E-14 2.35E-14 1.62E-15 8.39E-14
> 9.41E-14
> res: 1.26E-14 1.44E-12 4.76E-15 8.45E-13
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 4.67E-18 2.69E-18 2.70E-18 2.71E-15 3.18E-15 4.38E-18 1.34E-14
> 1.22E-14
> res: 4.61E-18 1.67E-12 8.69E-15 2.59E-12
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 527
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.07E-15 1.04E-15 1.05E-15 4.00E-15 9.74E-15 1.65E-14 6.65E-15
> 9.45E-14
> res: 3.07E-15 3.31E-15 7.58E-10 5.25E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 3.66E-18 1.82E-18 1.45E-18 4.23E-16 3.28E-18 3.78E-15 2.12E-18
> 2.13E-14
> res: 1.29E-17 1.39E-15 5.90E-10 2.22E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 528
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.80E-15 1.04E-15 1.04E-15 1.23E-14 1.29E-14 4.33E-15 1.59E-16
> 3.07E-16
> res: 3.45E-16 4.72E-15 6.40E-15 6.79E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 4.04E-18 1.50E-18 1.49E-18 2.73E-15 2.90E-15 2.41E-18 2.54E-19
> 1.15E-18
> res: 2.63E-18 6.66E-18 5.70E-15 6.87E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 529
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 9.66E-16 9.66E-16 9.66E-16 4.57E-15 4.57E-15 4.57E-15 1.65E-16
> 1.65E-16
> res: 2.17E-16 1.12E-14 5.63E-15 1.21E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.26E-18 1.26E-18 1.22E-18 1.56E-19 1.47E-19 1.52E-19 2.98E-19
> 2.98E-19
> res: 1.41E-20 1.40E-14 2.22E-15 1.69E-11
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 530
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0151E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 1.0255872829866394E-005
> ETOT 53 -49.669125939509 -4.341E-07 1.026E-05 1.826E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371256E-01 hartree
> findmin : lambda_predict -1.3655E+00 etotal_predict -4.9669125942E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 53-21-1 4.3348E-02 -4.966912593951E+01 5.3363E-06
> scfcge: predict -1.3655E+00 restart the algorithm
> scfcge:
> scfcge: start 53-22-0 0.0000E+00 -4.966912593951E+01 5.3363E-06
>
> ITER STEP NUMBER 54
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 54
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.05E-15 3.22E-16 3.19E-16 2.75E-15 2.75E-15 2.68E-15 1.33E-12
> 6.77E-13
> res: 1.01E-12 1.02E-17 6.28E-18 6.28E-18
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 2.49E-18 6.73E-19 6.18E-19 4.03E-16 4.07E-16 3.76E-16 1.63E-14
> 1.08E-14
> res: 8.53E-15 1.45E-17 1.99E-18 1.99E-18
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 531
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.06E-15 3.48E-16 6.55E-16 2.11E-15 2.28E-15 1.35E-14 1.96E-13
> 1.02E-12
> res: 2.41E-09 1.17E-13 3.53E-07 4.37E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 4.23E-18 7.02E-19 2.37E-18 2.71E-16 4.53E-16 6.68E-16 1.26E-14
> 3.92E-14
> res: 2.04E-09 3.11E-13 3.83E-07 3.03E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 532
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.10E-15 3.45E-16 5.12E-16 1.77E-14 1.25E-15 3.90E-14 1.76E-14
> 9.18E-13
> res: 9.07E-13 1.57E-17 5.29E-11 9.25E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 1.41E-18 5.85E-19 6.00E-19 2.45E-19 1.12E-16 3.35E-15 5.10E-19
> 4.69E-14
> res: 2.90E-14 9.00E-18 3.77E-10 3.73E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 533
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.04E-15 7.40E-16 5.98E-16 1.79E-14 1.64E-15 3.02E-15 7.00E-14
> 7.85E-15
> res: 3.04E-15 2.84E-09 1.78E-13 1.90E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> res: 2.49E-18 2.42E-18 1.94E-18 7.13E-17 1.49E-16 4.13E-16 4.02E-15
> 3.40E-15
> res: 4.81E-16 1.99E-09 4.70E-13 8.41E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 534
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7262E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.03E-15 7.22E-16 5.39E-16 2.84E-14 1.25E-14 8.10E-16 1.41E-14
> 9.81E-14
> res: 6.95E-16 1.01E-13 4.57E-10 5.21E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 3.15E-18 3.37E-18 7.56E-19 9.90E-16 2.06E-15 2.81E-19 3.99E-16
> 1.71E-14
> res: 9.29E-17 2.79E-13 3.31E-10 2.37E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 535
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 9.68E-16 5.63E-16 5.66E-16 2.22E-14 1.96E-14 2.58E-17 1.38E-16
> 2.59E-18
> res: 3.62E-16 3.97E-16 3.45E-16 3.85E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.27E-18 1.51E-18 1.68E-18 8.10E-17 9.63E-17 2.17E-19 2.59E-19
> 2.91E-20
> res: 1.95E-18 6.82E-18 4.63E-18 1.63E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 536
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.09E-15 5.69E-16 5.69E-16 1.11E-14 1.21E-14 8.21E-16 5.75E-14
> 5.98E-14
> res: 6.55E-15 6.74E-13 4.24E-15 4.13E-13
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 2.56E-18 1.34E-18 1.37E-18 1.61E-15 1.77E-15 2.18E-18 5.82E-15
> 5.78E-15
> res: 2.39E-18 7.93E-13 1.02E-14 1.26E-12
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 537
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.08E-15 5.42E-16 5.34E-16 2.05E-15 5.02E-15 9.44E-15 3.41E-15
> 6.34E-14
> res: 1.57E-15 1.78E-15 5.41E-10 3.63E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.93E-18 9.75E-19 7.40E-19 1.67E-16 1.48E-18 2.14E-15 1.07E-18
> 9.25E-15
> res: 5.12E-18 7.61E-16 4.22E-10 1.54E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 538
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 9.47E-16 5.31E-16 5.31E-16 6.36E-15 6.64E-15 2.23E-15 2.58E-17
> 1.47E-16
> res: 1.67E-16 2.43E-15 4.10E-15 4.27E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 2.16E-18 5.90E-19 6.13E-19 1.58E-15 1.61E-15 9.51E-19 2.47E-19
> 3.08E-19
> res: 1.56E-18 4.26E-18 4.31E-15 5.70E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 539
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 4.94E-16 4.94E-16 4.94E-16 2.34E-15 2.34E-15 2.34E-15 2.61E-17
> 2.61E-17
> res: 1.05E-16 1.06E-14 3.01E-15 7.10E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 3.68E-19 3.65E-19 4.08E-19 4.42E-20 4.69E-20 5.15E-20 2.78E-19
> 2.78E-19
> res: 5.39E-21 1.90E-14 2.13E-15 9.86E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 540
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0149E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 8.4090647172312403E-006
> ETOT 54 -49.669126334074 -3.946E-07 8.409E-06 1.882E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371254E-01 hartree
> findmin : lambda_predict -1.0774E+00 etotal_predict -4.9669126336E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 54-22-1 3.0343E-02 -4.966912633407E+01 5.4393E-06
> scfcge: predict -1.0774E+00 restart the algorithm
> scfcge:
> scfcge: start 54-23-0 0.0000E+00 -4.966912633407E+01 5.4393E-06
>
> ITER STEP NUMBER 55
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 55
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.39E-16 1.67E-16 1.66E-16 1.45E-15 1.45E-15 1.43E-15 5.16E-13
> 2.65E-13
> res: 3.66E-13 5.66E-18 2.43E-17 2.43E-17
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 1.29E-18 3.86E-19 3.67E-19 1.94E-16 1.95E-16 1.95E-16 3.64E-15
> 9.91E-15
> res: 6.79E-15 5.47E-18 8.38E-20 8.38E-20
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 541
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 5.47E-16 1.79E-16 3.41E-16 1.12E-15 1.18E-15 7.09E-15 9.92E-14
> 4.85E-13
> res: 1.82E-09 7.37E-14 3.24E-07 4.01E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 2.18E-18 3.89E-19 1.28E-18 1.29E-16 2.33E-16 2.47E-16 4.26E-15
> 9.10E-15
> res: 1.54E-09 1.74E-13 3.50E-07 2.77E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 542
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 5.67E-16 1.79E-16 2.63E-16 9.18E-15 6.76E-16 1.79E-14 9.14E-15
> 4.34E-13
> res: 3.77E-13 7.54E-18 5.01E-11 6.41E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 7.51E-19 3.24E-19 3.05E-19 4.13E-20 4.55E-17 1.67E-15 1.58E-19
> 9.54E-15
> res: 5.53E-15 1.09E-17 3.58E-10 2.59E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 543
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 5.34E-16 3.86E-16 3.11E-16 8.49E-15 8.62E-16 1.57E-15 3.63E-14
> 3.98E-15
> res: 1.63E-15 2.06E-09 1.15E-13 1.56E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> res: 1.32E-18 1.28E-18 1.08E-18 3.69E-17 6.96E-17 2.04E-16 1.52E-15
> 1.65E-15
> res: 3.87E-16 1.44E-09 2.97E-13 6.87E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 544
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7268E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 5.32E-16 3.76E-16 2.76E-16 1.34E-14 6.92E-15 4.29E-16 7.38E-15
> 5.89E-14
> res: 3.71E-16 1.79E-14 3.20E-10 4.96E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 1.65E-18 1.79E-18 3.80E-19 3.65E-16 1.10E-15 1.18E-19 2.54E-16
> 7.53E-15
> res: 4.68E-17 2.07E-14 2.32E-10 2.25E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 545
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 5.00E-16 2.89E-16 2.89E-16 1.05E-14 1.04E-14 5.86E-17 6.78E-17
> 1.18E-18
> res: 1.91E-16 2.18E-16 1.99E-16 2.85E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 6.96E-19 8.14E-19 8.67E-19 4.04E-17 5.80E-17 5.95E-20 9.39E-20
> 1.18E-20
> res: 9.43E-19 4.52E-18 2.92E-18 1.21E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 546
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 5.61E-16 2.95E-16 2.96E-16 6.21E-15 6.77E-15 4.26E-16 3.29E-14
> 3.10E-14
> res: 3.38E-15 3.15E-13 3.53E-15 2.01E-13
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 1.36E-18 7.89E-19 7.94E-19 8.60E-16 9.82E-16 6.49E-19 2.44E-15
> 2.25E-15
> res: 1.25E-18 3.75E-13 9.12E-15 6.14E-13
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 547
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 5.58E-16 2.81E-16 2.73E-16 1.10E-15 2.62E-15 5.23E-15 1.76E-15
> 4.00E-14
> res: 8.14E-16 9.39E-16 3.87E-10 2.53E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.01E-18 5.52E-19 3.79E-19 8.52E-17 6.39E-19 1.14E-15 5.14E-19
> 3.69E-15
> res: 2.07E-18 4.51E-16 3.03E-10 1.07E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 548
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 4.93E-16 2.71E-16 2.71E-16 3.65E-15 3.65E-15 1.18E-15 6.06E-17
> 7.26E-17
> res: 8.32E-17 1.28E-15 2.37E-15 2.59E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.14E-18 3.93E-19 3.90E-19 9.16E-16 8.55E-16 3.99E-19 5.78E-20
> 1.07E-19
> res: 9.02E-19 2.69E-18 2.92E-15 3.56E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 549
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 2.53E-16 2.53E-16 2.53E-16 1.23E-15 1.23E-15 1.23E-15 6.30E-17
> 6.30E-17
> res: 5.26E-17 1.04E-14 1.90E-15 4.18E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 3.40E-19 3.40E-19 3.32E-19 2.98E-20 2.81E-20 2.78E-20 5.60E-20
> 5.60E-20
> res: 3.57E-21 2.58E-14 2.17E-15 5.76E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 550
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0148E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 6.8689081002705429E-006
> ETOT 55 -49.669126693085 -3.590E-07 6.869E-06 1.950E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371253E-01 hartree
> findmin : lambda_predict -8.1756E-01 etotal_predict -4.9669126695E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 55-23-1 2.1240E-02 -4.966912669309E+01 5.5795E-06
> scfcge: predict -8.1756E-01 restart the algorithm
> scfcge:
> scfcge: start 55-24-0 0.0000E+00 -4.966912669309E+01 5.5795E-06
>
> ITER STEP NUMBER 56
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 56
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.76E-16 8.48E-17 8.44E-17 7.96E-16 7.96E-16 7.86E-16 1.67E-13
> 1.92E-13
> res: 1.51E-13 3.08E-18 1.80E-18 1.80E-18
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 6.66E-19 1.94E-19 1.82E-19 9.22E-17 9.19E-17 9.53E-17 3.90E-15
> 5.19E-15
> res: 4.89E-15 3.68E-18 6.08E-19 6.08E-19
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 551
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 2.80E-16 9.19E-17 1.76E-16 6.18E-16 6.43E-16 3.78E-15 4.10E-14
> 2.06E-13
> res: 1.37E-09 5.12E-14 2.96E-07 3.68E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 1.12E-18 1.98E-19 6.78E-19 1.09E-16 1.48E-16 9.74E-17 1.45E-15
> 2.00E-15
> res: 1.16E-09 1.06E-13 3.19E-07 2.54E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 552
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7204E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 2.91E-16 9.19E-17 1.34E-16 4.80E-15 3.64E-16 9.12E-15 4.78E-15
> 1.73E-13
> res: 1.53E-13 4.50E-18 4.76E-11 4.44E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 3.96E-19 1.67E-19 1.55E-19 3.01E-21 4.00E-17 9.40E-16 5.43E-20
> 1.51E-15
> res: 1.34E-15 9.23E-18 3.39E-10 1.79E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 553
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 2.74E-16 2.00E-16 1.60E-16 4.62E-15 4.68E-16 8.28E-16 1.69E-14
> 2.00E-15
> res: 8.86E-16 1.49E-09 7.38E-14 1.27E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> res: 6.90E-19 6.73E-19 5.43E-19 2.03E-17 4.94E-17 9.68E-17 4.27E-16
> 7.54E-16
> res: 2.53E-16 1.03E-09 1.88E-13 5.59E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 554
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7273E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 2.73E-16 1.95E-16 1.41E-16 7.24E-15 3.66E-15 2.32E-16 3.86E-15
> 3.20E-14
> res: 2.05E-16 2.01E-15 2.24E-10 4.71E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 8.53E-19 9.40E-19 1.95E-19 1.45E-16 5.18E-16 5.34E-20 1.34E-16
> 2.77E-15
> res: 2.57E-17 7.18E-16 1.62E-10 2.14E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 555
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6731E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 2.57E-16 1.47E-16 1.47E-16 5.17E-15 6.07E-15 2.84E-17 3.39E-17
> 5.48E-19
> res: 9.89E-17 1.25E-16 1.11E-16 2.10E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 3.72E-19 4.20E-19 4.40E-19 2.74E-17 2.08E-17 3.33E-20 1.40E-20
> 3.55E-21
> res: 4.63E-19 2.71E-18 1.90E-18 8.92E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 556
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 2.89E-16 1.52E-16 1.52E-16 3.40E-15 3.72E-15 2.23E-16 1.63E-14
> 1.61E-14
> res: 1.74E-15 1.46E-13 2.67E-15 9.80E-14
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 7.12E-19 3.90E-19 3.97E-19 4.07E-16 4.89E-16 3.63E-19 8.60E-16
> 7.46E-16
> res: 6.54E-19 1.78E-13 6.56E-15 2.99E-13
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 557
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 2.87E-16 1.45E-16 1.40E-16 5.95E-16 1.38E-15 2.88E-15 9.19E-16
> 1.97E-14
> res: 4.22E-16 5.06E-16 2.78E-10 1.77E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 5.24E-19 2.89E-19 1.94E-19 6.33E-17 2.85E-19 5.87E-16 2.48E-19
> 1.31E-15
> res: 9.00E-19 2.42E-16 2.18E-10 7.49E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 558
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 2.55E-16 1.39E-16 1.39E-16 2.02E-15 1.99E-15 6.39E-16 2.97E-17
> 3.65E-17
> res: 4.18E-17 6.87E-16 1.33E-15 1.37E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 5.95E-19 1.58E-19 1.63E-19 4.47E-16 4.63E-16 1.75E-19 3.30E-20
> 1.74E-20
> res: 4.64E-19 1.65E-18 1.90E-15 1.99E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 559
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 1.29E-16 1.29E-16 1.29E-16 6.65E-16 6.65E-16 6.65E-16 3.11E-17
> 3.11E-17
> res: 2.66E-17 1.30E-14 1.74E-15 2.45E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 1.04E-19 1.05E-19 1.14E-19 8.52E-21 9.19E-21 9.64E-21 3.22E-20
> 3.22E-20
> res: 2.41E-21 3.41E-14 2.13E-15 3.36E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 560
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4320E-01 -5.4320E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0146E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 5.5939286805731438E-006
> ETOT 56 -49.669127019995 -3.269E-07 5.594E-06 2.025E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371251E-01 hartree
> findmin : lambda_predict -6.0257E-01 etotal_predict -4.9669127022E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 56-24-1 1.4868E-02 -4.966912702000E+01 5.7451E-06
> scfcge: predict -6.0257E-01 restart the algorithm
> scfcge:
> scfcge: start 56-25-0 0.0000E+00 -4.966912702000E+01 5.7451E-06
>
> ITER STEP NUMBER 57
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 57
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.41E-16 4.39E-17 4.39E-17 4.54E-16 4.51E-16 4.39E-16 7.49E-14
> 1.23E-13
> res: 1.00E-13 1.56E-18 6.79E-18 6.79E-18
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 3.43E-19 1.08E-19 1.01E-19 4.16E-17 4.05E-17 3.61E-17 2.46E-15
> 2.66E-15
> res: 2.49E-15 1.61E-18 1.40E-20 1.40E-20
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 561
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 1.44E-16 4.72E-17 9.08E-17 3.40E-16 3.59E-16 2.06E-15 1.80E-14
> 8.58E-14
> res: 1.03E-09 3.78E-14 2.71E-07 3.38E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 5.82E-19 1.08E-19 3.55E-19 5.85E-17 8.31E-17 4.02E-17 5.85E-16
> 1.21E-15
> res: 8.76E-10 6.82E-14 2.91E-07 2.33E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 562
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7204E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 1.49E-16 4.72E-17 6.87E-17 2.52E-15 2.02E-16 4.98E-15 2.51E-15
> 6.66E-14
> res: 6.84E-14 2.39E-18 4.51E-11 3.07E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 2.06E-19 8.99E-20 7.90E-20 1.09E-21 1.32E-17 5.21E-16 1.97E-20
> 5.09E-16
> res: 5.23E-16 6.97E-18 3.22E-10 1.24E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 563
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 1.40E-16 1.03E-16 8.25E-17 2.48E-15 2.62E-16 4.38E-16 7.28E-15
> 9.87E-16
> res: 4.57E-16 1.07E-09 4.73E-14 1.04E-05
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> res: 3.57E-19 3.50E-19 2.99E-19 1.10E-17 4.39E-17 4.51E-17 1.28E-16
> 3.33E-16
> res: 1.51E-16 7.42E-10 1.19E-13 4.54E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 564
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7277E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 1.40E-16 1.00E-16 7.21E-17 4.05E-15 1.85E-15 1.28E-16 2.03E-15
> 1.53E-14
> res: 1.13E-16 3.20E-14 1.57E-10 4.48E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 4.46E-19 4.91E-19 1.01E-19 5.30E-17 2.89E-16 2.39E-20 7.63E-17
> 8.79E-16
> res: 1.59E-17 1.26E-15 1.14E-10 2.03E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 565
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6731E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 1.32E-16 7.58E-17 7.56E-17 3.13E-15 2.86E-15 1.42E-17 1.72E-17
> 2.59E-19
> res: 5.03E-17 6.07E-17 6.09E-17 1.55E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.95E-19 2.31E-19 2.33E-19 1.10E-17 1.11E-17 1.31E-20 2.68E-21
> 1.05E-21
> res: 2.29E-19 1.76E-18 1.20E-18 6.59E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 566
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 1.48E-16 7.85E-17 7.86E-17 1.79E-15 1.99E-15 1.17E-16 7.62E-15
> 7.48E-15
> res: 8.89E-16 6.78E-14 1.79E-15 4.78E-14
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 3.71E-19 2.21E-19 2.23E-19 2.27E-16 2.32E-16 2.12E-19 2.77E-16
> 2.23E-16
> res: 3.46E-19 8.41E-14 4.07E-15 1.45E-13
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 567
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 1.48E-16 7.48E-17 7.14E-17 3.26E-16 7.35E-16 1.60E-15 4.80E-16
> 8.89E-15
> res: 2.19E-16 2.80E-16 2.01E-10 1.24E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 2.70E-19 1.57E-19 9.98E-20 3.04E-17 1.37E-19 3.00E-16 1.22E-19
> 4.77E-16
> res: 4.14E-19 1.32E-16 1.58E-10 5.27E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 568
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 1.31E-16 7.09E-17 7.09E-17 1.07E-15 1.13E-15 3.49E-16 1.48E-17
> 1.86E-17
> res: 2.12E-17 3.73E-16 7.60E-16 7.40E-16
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 3.08E-19 1.03E-19 1.03E-19 2.06E-16 2.56E-16 7.95E-20 1.30E-20
> 3.59E-21
> res: 2.09E-19 9.74E-19 1.20E-15 1.11E-15
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 569
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 6.59E-17 6.59E-17 6.59E-17 3.63E-16 3.63E-16 3.63E-16 1.56E-17
> 1.56E-17
> res: 1.36E-17 1.70E-14 1.53E-15 1.43E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 8.94E-20 8.93E-20 8.72E-20 6.42E-21 6.05E-21 5.94E-21 1.28E-20
> 1.28E-20
> res: 1.47E-21 4.18E-14 2.45E-15 1.95E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 570
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4320E-01 -5.4320E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0145E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 4.5446574047985775E-006
> ETOT 57 -49.669127317840 -2.978E-07 4.545E-06 2.104E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371249E-01 hartree
> findmin : lambda_predict -4.4252E-01 etotal_predict -4.9669127320E+01
>
> scfcge: WARNING -
> Potential-based CG line minimization has trouble to converge.
> The algorithm is restarted with more secure parameters.
> scfcge: actual 57-25-1 1.0408E-02 -4.966912731784E+01 5.9253E-06
> scfcge: predict -4.4252E-01 restart the algorithm
> scfcge:
> scfcge: start 57-26-0 0.0000E+00 -4.966912731784E+01 5.9253E-06
>
> ITER STEP NUMBER 58
> vtorho : enter
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 58
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 7.19E-17 2.21E-17 2.21E-17 2.64E-16 2.59E-16 2.76E-16 5.31E-14
> 5.65E-14
> res: 5.70E-14 8.53E-19 3.41E-18 3.41E-18
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> res: 1.76E-19 5.24E-20 4.98E-20 1.66E-17 1.38E-17 6.61E-18 1.44E-15
> 1.48E-15
> res: 1.49E-15 1.07E-18 1.49E-20 1.49E-20
> ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
> -4.75E-01
> ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 571
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
> -4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
>
> Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
> residuals:
> res: 7.32E-17 2.41E-17 4.65E-17 1.95E-16 2.03E-16 1.12E-15 8.83E-15
> 3.09E-14
> res: 7.81E-10 2.88E-14 2.48E-07 3.10E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> res: 3.01E-19 5.35E-20 1.84E-19 4.19E-17 4.96E-17 1.69E-17 2.66E-16
> 9.11E-16
> res: 6.61E-10 4.58E-14 2.65E-07 2.14E-08
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
> -4.79E-01
> ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 572
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
> -5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7204E-01 -4.7131E-01
>
> Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
> residuals:
> res: 7.61E-17 2.41E-17 3.51E-17 1.33E-15 1.12E-16 2.59E-15 1.32E-15
> 3.34E-14
> res: 3.42E-14 1.72E-18 4.28E-11 2.13E-10
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> res: 1.06E-19 4.51E-20 4.03E-20 1.76E-21 9.29E-18 2.69E-16 7.21E-21
> 3.40E-16
> res: 2.68E-16 5.29E-18 3.05E-10 8.60E-11
> ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
> -4.85E-01
> ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 573
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
> -5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
>
> Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
> residuals:
> res: 7.16E-17 5.26E-17 4.21E-17 1.43E-15 1.46E-16 2.32E-16 3.06E-15
> 4.74E-16
> res: 2.37E-16 7.68E-10 3.03E-14 8.42E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> res: 1.84E-19 1.80E-19 1.49E-19 4.26E-18 2.70E-17 2.08E-17 6.89E-17
> 1.37E-16
> res: 8.02E-17 5.30E-10 7.54E-14 3.69E-06
> ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
> -5.07E-01
> ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 574
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
> -5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7280E-01
>
> Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
> residuals:
> res: 7.16E-17 5.14E-17 3.68E-17 2.00E-15 1.09E-15 7.02E-17 1.07E-15
> 6.05E-15
> res: 5.91E-17 2.85E-14 1.10E-10 4.27E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> res: 2.32E-19 2.55E-19 5.25E-20 2.61E-17 1.61E-16 1.13E-20 4.15E-17
> 3.40E-16
> res: 9.41E-18 2.02E-15 7.97E-11 1.93E-07
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
> -5.09E-01
> ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 575
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
> -5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6731E-01
>
> Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
> residuals:
> res: 6.73E-17 3.86E-17 3.86E-17 1.53E-15 1.51E-15 7.12E-18 8.78E-18
> 1.24E-19
> res: 2.54E-17 3.59E-17 3.20E-17 1.15E-08
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> res: 1.01E-19 1.18E-19 1.21E-19 6.34E-18 6.98E-18 2.03E-21 8.46E-22
> 1.85E-22
> res: 1.14E-19 9.64E-19 7.56E-19 4.87E-09
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
> -5.35E-01
> ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 576
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
> -5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
>
> Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
> residuals:
> res: 7.58E-17 4.01E-17 4.02E-17 1.08E-15 1.06E-15 6.20E-17 3.29E-15
> 3.05E-15
> res: 4.53E-16 3.12E-14 1.10E-15 2.34E-14
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> res: 1.92E-19 1.09E-19 1.10E-19 1.38E-16 1.26E-16 8.49E-20 1.03E-16
> 9.96E-17
> res: 1.84E-19 3.97E-14 2.32E-15 7.11E-14
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
> -5.09E-01
> ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 577
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
> -5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
>
> Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
> residuals:
> res: 7.56E-17 3.83E-17 3.65E-17 1.83E-16 3.91E-16 8.91E-16 2.51E-16
> 3.61E-15
> res: 1.14E-16 1.53E-16 1.45E-10 8.74E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> res: 1.38E-19 8.05E-20 5.13E-20 1.57E-17 6.12E-20 1.52E-16 6.03E-20
> 1.92E-16
> res: 1.98E-19 7.50E-17 1.14E-10 3.72E-10
> ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
> -5.10E-01
> ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 578
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
> -5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
>
> Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
> residuals:
> res: 6.70E-17 3.62E-17 3.62E-17 5.71E-16 6.32E-16 1.91E-16 7.47E-18
> 9.53E-18
> res: 1.08E-17 2.03E-16 4.47E-16 4.34E-16
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> res: 1.58E-19 4.27E-20 4.39E-20 1.20E-16 1.33E-16 3.68E-20 1.33E-21
> 1.19E-21
> res: 9.09E-20 5.60E-19 7.05E-16 6.50E-16
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
> -5.38E-01
> ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 579
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
> -5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
>
> Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
> residuals:
> res: 3.36E-17 3.36E-17 3.36E-17 1.99E-16 1.99E-16 1.99E-16 7.88E-18
> 7.88E-18
> res: 6.95E-18 2.06E-14 1.20E-15 8.34E-13
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> res: 2.87E-20 2.91E-20 3.12E-20 1.86E-21 2.03E-21 2.11E-21 5.89E-22
> 5.91E-22
> res: 8.64E-22 4.57E-14 2.53E-15 1.12E-12
> ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
> -5.43E-01
> ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 580
> eigenvalues (hartree) for 12 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
> -5.4320E-01 -5.4320E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
>
> ,Min el dens= 3.0144E-06 el/bohr^3 at reduced coord. 0.5000 0.5000
> 0.5000
> ,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000
> 0.5625
> vtorho : exit, residm= 3.6851650970836269E-006
> ETOT 58 -49.669127589327 -2.715E-07 3.685E-06 2.185E-05 0.000E+00
> 0.000E+00
> scprqt: <Vxc>= -3.4371248E-01 hartree
> findmin : lambda_predict -3.2533E-01 etotal_predict -4.9669127591E+01
>
> scfcge : ERROR -
> Potential-based CG line minimization not converged after 13 restarts.
> Action : read the eventual warnings about lack of convergence.
> Some might be relevant. Otherwise, raise nband.
>
> leave_new : decision taken to exit ...
>

mixed ab-initio and empirical molecular dynamics with abinit, Valerio Olevano, 02/13/2003
- Re: [abinit-forum] mixed ab-initio and empirical molecular dynamics with abinit, Silvio a Beccara, 02/13/2003
- Generation of alchemical pseudoatoms with abinit, Dubinin, 02/13/2003
  - Re: [abinit-forum] Generation of alchemical pseudoatoms with abinit, Andrew M. Rappe, 02/13/2003
- Re: [abinit-forum] mixed ab-initio and empirical molecular dynamics with abinit, Gilles Zerah, 02/18/2003