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Re: Ni, RE: [abinit-forum] Convergence problem of isolated Ni atom

From: Chol-Jun Yu <yucj@ghi.rwth-aachen.de>
To: Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.be>, ABINIT Forum <forum@abinit.org>
Subject: Re: Ni, RE: [abinit-forum] Convergence problem of isolated Ni atom
Date: Thu, 03 Jan 2008 16:19:44 +0100

In my experience, the convergence is not be affected by lowering the symmetry; althogh I adopt the non-cubic cell (ortho), the convergence is not faster than the cubic supercell. Anyway, when I use the spin-polarized configuration with the atom spin moment 2, the calculation is converged in the case of norm-conserving pseudopotential.

The interesting point is that the convergence is also dependent on the size of supercell (of course, it is not scientific); very funny! In attached file, you can see this mystery; in the case of 12 angstrom size the convergence is failed.

Another point is that the convergence is dependent on the choice of xc function; the Perdew-Wang LSDA (ixc=7 in ABINT) is Ok but Teter Pade LSD (ixc=1) is problematic.

Also, when I tried to adopt the PAW calculation, I faced much heavier convergence problem; any XC function, any occupancies, any symmetry was failed in the convergence.

Chol-Jun
--
Chol-Jun Yu
Computational Materials Engineering (CME)
Center for Computational Engineering Science (CCES)
Institute of Mineral Engineering (GHI)
RWTH Aachen University
Mauerstr. 5, D52064 Aachen

email: yucj@ghi.rwth-aachen.de
phone: 49-0241-80-94989

.Version 5.3.5 of ABINIT
.(sequential version, prepared for a i686_linux_g95 computer)

.Copyright (C) 1998-2007 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/COPYING 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/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Wed 2 Jan 2008.

- input file -> b2-ni-psg-sp.in
- output file -> b2-ni-psg-sp.out
- root for input files -> b2-ni-psg-spi
- root for output files -> b2-ni-psg-spo

DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 2 lnmax = 2 mband = 6 mffmem =
1
P mgfft = 80 mkmem = 1 mpssoang= 3 mpw =
16338
mqgrid = 3001 natom = 1 nfft = 512000 nkpt =
1
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 8 n1xccc = 2501 ntypat = 1 occopt =
2
================================================================================
P This job should need less than 230.474 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.994 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================

DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 2 lnmax = 2 mband = 6 mffmem =
1
P mgfft = 100 mkmem = 1 mpssoang= 3 mpw =
31995
mqgrid = 3001 natom = 1 nfft = 1000000 nkpt =
1
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 8 n1xccc = 2501 ntypat = 1 occopt =
2
================================================================================
P This job should need less than 449.575 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 5.860 Mbytes ; DEN or POT disk file : 15.261 Mbytes.
================================================================================

DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 2 lnmax = 2 mband = 6 mffmem =
1
P mgfft = 120 mkmem = 1 mpssoang= 3 mpw =
55242
mqgrid = 3001 natom = 1 nfft = 1728000 nkpt =
1
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 8 n1xccc = 2501 ntypat = 1 occopt =
2
================================================================================
P This job should need less than 776.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 10.117 Mbytes ; DEN or POT disk file : 26.369 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell1 1.5117809000E+01 1.5117809000E+01 1.5117809000E+01 Bohr
acell2 1.8897261250E+01 1.8897261250E+01 1.8897261250E+01 Bohr
acell3 2.2676713500E+01 2.2676713500E+01 2.2676713500E+01 Bohr
amu 5.86900000E+01
diemac 1.50000000E+00
diemix 3.30000000E-01
ecut 3.40000000E+01 Hartree
iscf 5
istwfk 2
ixc 11
jdtset 1 2 3
P mkmem 1
natom 1
nband 6 6
ndtset 3
ngfft1 80 80 80
ngfft2 100 100 100
ngfft3 120 120 120
nkpt 1
nline 6
nspden 2
nsppol 2
nstep 80
nsym 8
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 2
prtden 0
prteig 0
prtwf 0
spgroup 47
spinat 0.0000000000E-01 0.0000000000E-01 2.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldfe 1.00000000E-09 Hartree
typat 1
xangst1 4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
xangst2 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00
xangst3 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
xcart1 7.5589045000E+00 7.5589045000E+00 7.5589045000E+00
xcart2 9.4486306250E+00 9.4486306250E+00 9.4486306250E+00
xcart3 1.1338356750E+01 1.1338356750E+01 1.1338356750E+01
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 28.00000

================================================================================

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.

================================================================================
== DATASET 1
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 15.1178090 0.0000000 0.0000000 G(1)= 0.0661472 0.0000000
0.0000000
R(2)= 0.0000000 15.1178090 0.0000000 G(2)= 0.0000000 0.0661472
0.0000000
R(3)= 0.0000000 0.0000000 15.1178090 G(3)= 0.0000000 0.0000000
0.0661472
Unit cell volume ucvol= 3.4551473E+03 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= 80 80 80
ecut(hartree)= 34.000 => boxcut(ratio)= 2.01603

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../../../pseudopotential/ni/28ni.pspnc
- pspatm: opening atomic psp file ../../../pseudopotential/ni/28ni.pspnc
Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.28166113122492 4.34983513722262 7.99170458696768
rchrg,fchrg,qchrg
pspatm: epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed

5.55418964E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 6 bands with npw= 16338 for ikpt= 1
P newkpt: treating 6 bands with npw= 16338 for ikpt= 1

setup2: Arith. and geom. avg. npw (full set) are 32675.000 32675.000

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -37.360936790065 -3.736E+01 1.301E+00 1.672E+04 0.000E-01
0.000E-01
ETOT 2 -40.952126503133 -3.591E+00 4.411E-01 2.063E+04 0.000E-01
0.000E-01
ETOT 3 -40.960444023131 -8.318E-03 2.915E-03 1.384E+04 0.000E-01
0.000E-01
ETOT 4 -41.028416088275 -6.797E-02 7.154E-06 1.213E+04 0.000E-01
0.000E-01
ETOT 5 -41.051312387843 -2.290E-02 8.318E-07 1.161E+04 0.000E-01
0.000E-01
ETOT 6 -41.059354018269 -8.042E-03 1.034E-07 1.143E+04 0.000E-01
0.000E-01
ETOT 7 -41.540140799193 -4.808E-01 8.254E-05 5.502E+03 0.000E-01
0.000E-01
ETOT 8 -42.046930804292 -5.068E-01 3.052E-04 4.228E+02 0.000E-01
0.000E-01
ETOT 9 -41.882478072179 1.645E-01 7.142E-05 2.004E+03 0.000E-01
0.000E-01
ETOT 10 -42.073015403672 -1.905E-01 1.789E-04 1.963E+02 0.000E-01
0.000E-01
ETOT 11 -42.072963841133 5.156E-05 3.774E-05 2.049E+02 0.000E-01
0.000E-01
ETOT 12 -42.059290177839 1.367E-02 1.207E-04 3.202E+02 0.000E-01
0.000E-01
ETOT 13 -42.075050180358 -1.576E-02 4.183E-05 1.839E+02 0.000E-01
0.000E-01
ETOT 14 -42.075212909266 -1.627E-04 6.780E-07 1.850E+02 0.000E-01
0.000E-01
ETOT 15 -42.075282748946 -6.984E-05 8.536E-08 1.848E+02 0.000E-01
0.000E-01
ETOT 16 -42.058596527699 1.669E-02 1.406E-05 3.281E+02 0.000E-01
0.000E-01
ETOT 17 -42.076293463899 -1.770E-02 5.199E-06 1.804E+02 0.000E-01
0.000E-01
ETOT 18 -42.076640902393 -3.474E-04 8.184E-08 2.234E+02 0.000E-01
0.000E-01
ETOT 19 -42.075527836595 1.113E-03 2.512E-05 2.771E+02 0.000E-01
0.000E-01
ETOT 20 -42.075039417803 4.884E-04 6.006E-06 2.987E+02 0.000E-01
0.000E-01
ETOT 21 -42.077188077834 -2.149E-03 2.263E-06 2.721E+02 0.000E-01
0.000E-01
ETOT 22 -42.076729901514 4.582E-04 1.033E-06 3.348E+02 0.000E-01
0.000E-01
ETOT 23 -42.077292864351 -5.630E-04 5.410E-07 3.058E+02 0.000E-01
0.000E-01
ETOT 24 -42.077286702024 6.162E-06 5.954E-08 3.222E+02 0.000E-01
0.000E-01
ETOT 25 -42.075897465052 1.389E-03 1.427E-05 2.209E+02 0.000E-01
0.000E-01
ETOT 26 -42.077801880436 -1.904E-03 5.483E-06 2.751E+02 0.000E-01
0.000E-01
ETOT 27 -42.077812612519 -1.073E-05 3.454E-08 2.833E+02 0.000E-01
0.000E-01
ETOT 28 -42.077568822331 2.438E-04 1.336E-06 2.773E+02 0.000E-01
0.000E-01
ETOT 29 -42.078038025396 -4.692E-04 4.747E-08 2.903E+02 0.000E-01
0.000E-01
ETOT 30 -42.078196795465 -1.588E-04 1.758E-06 2.108E+02 0.000E-01
0.000E-01
ETOT 31 -42.078597338717 -4.005E-04 1.530E-05 5.180E+01 0.000E-01
0.000E-01
ETOT 32 -42.078603708416 -6.370E-06 3.998E-07 5.923E+01 0.000E-01
0.000E-01
ETOT 33 -42.078591254193 1.245E-05 6.703E-09 6.665E+01 0.000E-01
0.000E-01
ETOT 34 -42.078605567894 -1.431E-05 3.131E-08 5.052E+01 0.000E-01
0.000E-01
ETOT 35 -42.078668715307 -6.315E-05 4.001E-08 7.235E+01 0.000E-01
0.000E-01
ETOT 36 -42.078672384880 -3.670E-06 8.688E-09 7.570E+01 0.000E-01
0.000E-01
ETOT 37 -42.078681864591 -9.480E-06 1.734E-07 6.172E+01 0.000E-01
0.000E-01
ETOT 38 -42.078691314440 -9.450E-06 1.055E-06 4.720E+01 0.000E-01
0.000E-01
ETOT 39 -42.078700307984 -8.994E-06 2.879E-08 2.328E+01 0.000E-01
0.000E-01
ETOT 40 -42.078707154791 -6.847E-06 1.286E-06 5.767E+00 0.000E-01
0.000E-01
ETOT 41 -42.078710396835 -3.242E-06 3.141E-09 7.862E+00 0.000E-01
0.000E-01
ETOT 42 -42.078713629895 -3.233E-06 4.782E-07 1.026E+01 0.000E-01
0.000E-01
ETOT 43 -42.078714789550 -1.160E-06 2.782E-08 9.433E+00 0.000E-01
0.000E-01
ETOT 44 -42.078717188814 -2.399E-06 8.578E-07 1.141E+01 0.000E-01
0.000E-01
ETOT 45 -42.078719182622 -1.994E-06 1.847E-08 2.845E+00 0.000E-01
0.000E-01
ETOT 46 -42.078722560151 -3.378E-06 2.141E-06 5.824E+00 0.000E-01
0.000E-01
ETOT 47 -42.078722975307 -4.152E-07 9.993E-09 3.738E+00 0.000E-01
0.000E-01
ETOT 48 -42.078723611997 -6.367E-07 1.168E-07 3.577E-01 0.000E-01
0.000E-01
ETOT 49 -42.078723885410 -2.734E-07 4.149E-10 7.340E-01 0.000E-01
0.000E-01
ETOT 50 -42.078724190513 -3.051E-07 5.733E-08 5.184E-01 0.000E-01
0.000E-01
ETOT 51 -42.078724366904 -1.764E-07 5.645E-08 1.286E+00 0.000E-01
0.000E-01
ETOT 52 -42.078724553297 -1.864E-07 7.524E-09 9.082E-01 0.000E-01
0.000E-01
ETOT 53 -42.078724939382 -3.861E-07 5.095E-07 1.738E+00 0.000E-01
0.000E-01
ETOT 54 -42.078724989035 -4.965E-08 4.789E-10 1.044E+00 0.000E-01
0.000E-01
ETOT 55 -42.078725078903 -8.987E-08 5.565E-08 1.279E-01 0.000E-01
0.000E-01
ETOT 56 -42.078725099493 -2.059E-08 1.435E-10 1.977E-01 0.000E-01
0.000E-01
ETOT 57 -42.078725122181 -2.269E-08 7.182E-09 3.110E-01 0.000E-01
0.000E-01
ETOT 58 -42.078725126483 -4.302E-09 6.449E-11 1.874E-01 0.000E-01
0.000E-01
ETOT 59 -42.078725132900 -6.417E-09 9.227E-10 3.478E-02 0.000E-01
0.000E-01
ETOT 60 -42.078725133899 -9.990E-10 2.314E-10 1.240E-02 0.000E-01
0.000E-01
ETOT 61 -42.078725134299 -4.006E-10 2.294E-12 1.040E-02 0.000E-01
0.000E-01

At SCF step 61, etot is converged :
for the second time, diff in etot= 4.006E-10 < toldfe= 1.000E-09

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51831838E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.47456804E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.52958809E-06 sigma(2 1)= 0.00000000E+00

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 5.0702E-13; max= 2.2944E-12
0.0000 0.0000 0.0000 1 2.29436E-12 kpt; spin; max resid(k); each
band:
9.34E-13 2.29E-12 4.25E-14 2.20E-14 1.30E-14 1.13E-12
0.0000 0.0000 0.0000 2 7.33533E-13 kpt; spin; max resid(k); each
band:
5.79E-14 6.52E-14 5.21E-14 7.34E-13 2.13E-13 5.26E-13
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 4.00000000000000 4.00000000000000 4.00000000000000

cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 15.117808999949 15.117808999949 15.117808999949 bohr
= 8.000000000000 8.000000000000 8.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = -0.15562 Average Vxc (hartree)=
-0.05724
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.25121 -0.20581 -0.20424 -0.19977 -0.19975 -0.17960
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.18464 -0.16563 -0.16561 -0.15562 -0.14855 -0.14382

,Min el dens= 3.3441E-07 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 3.3606E-07 el/bohr^3 at reduced coord. 0.0125 0.0000 0.0000
,Max el dens= 1.2220E+00 el/bohr^3 at reduced coord. 0.5375 0.5000 0.5375
, next max= 1.2220E+00 el/bohr^3 at reduced coord. 0.4625 0.5000 0.5375

,Min spin pol zeta= -1.1026E-03 at reduced coord. 0.4500 0.4750 0.4500
, next min= -1.1026E-03 at reduced coord. 0.5500 0.4750 0.4500
,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.5000 0.8875 0.5000
, next max= 1.0000E+00 at reduced coord. 0.5000 0.1125 0.5000

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 3.96905627826705E+01
Hartree energy = 2.47180306643856E+01
XC energy = -1.55070280469168E+01
Ewald energy = -9.38395729000902E+00
PspCore energy = 1.60751169568082E-01
Loc. psp. energy= -4.04126465460914E+01
NL psp energy= -4.13444378679061E+01
>>>>>>>>> Etotal= -4.20787251342992E+01

Other information on the energy :
Total energy(eV)= -1.14502036889923E+03 ; Band energy (Ha)=
-1.9118649750E+00
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51831838E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.47456804E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.52958809E-06 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -4.4352E-02
GPa]
- sigma(1 1)= 4.46704631E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.33832839E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.50020293E-02 sigma(2 1)= 0.00000000E+00

================================================================================
== DATASET 2
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 18.8972613 0.0000000 0.0000000 G(1)= 0.0529177 0.0000000
0.0000000
R(2)= 0.0000000 18.8972613 0.0000000 G(2)= 0.0000000 0.0529177
0.0000000
R(3)= 0.0000000 0.0000000 18.8972613 G(3)= 0.0000000 0.0000000
0.0529177
Unit cell volume ucvol= 6.7483345E+03 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= 100 100 100
ecut(hartree)= 34.000 => boxcut(ratio)= 2.01603
--------------------------------------------------------------------------------

P newkpt: treating 6 bands with npw= 31995 for ikpt= 1
P newkpt: treating 6 bands with npw= 31995 for ikpt= 1

setup2: Arith. and geom. avg. npw (full set) are 63989.000 63989.000

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.620569127798 -3.362E+01 3.234E-01 9.530E+04 0.000E-01
0.000E-01
ETOT 2 -40.393691503629 -6.773E+00 1.326E+00 1.704E+04 0.000E-01
0.000E-01
ETOT 3 -40.950592532584 -5.569E-01 4.858E-01 2.059E+04 0.000E-01
0.000E-01
ETOT 4 -40.090030690672 8.606E-01 6.999E-03 5.457E+04 0.000E-01
0.000E-01
ETOT 5 -40.792304440543 -7.023E-01 2.218E-04 1.934E+04 0.000E-01
0.000E-01
ETOT 6 -39.934380990952 8.579E-01 4.425E-04 6.324E+04 0.000E-01
0.000E-01
ETOT 7 -40.852304565517 -9.179E-01 3.699E-04 2.470E+04 0.000E-01
0.000E-01
ETOT 8 -41.249685606654 -3.974E-01 1.960E-08 1.633E+04 0.000E-01
0.000E-01
ETOT 9 -41.672674427404 -4.230E-01 3.308E-05 2.855E+03 0.000E-01
0.000E-01
ETOT 10 -41.975533132204 -3.029E-01 2.983E-07 2.220E+03 0.000E-01
0.000E-01
ETOT 11 -42.044324311484 -6.879E-02 2.374E-08 9.009E+02 0.000E-01
0.000E-01
ETOT 12 -42.062717695758 -1.839E-02 3.044E-08 4.216E+02 0.000E-01
0.000E-01
ETOT 13 -42.029621628198 3.310E-02 6.147E-07 3.026E+02 0.000E-01
0.000E-01
ETOT 14 -42.052859881500 -2.324E-02 7.059E-08 3.503E+02 0.000E-01
0.000E-01
ETOT 15 -42.055432475440 -2.573E-03 1.195E-08 5.279E+02 0.000E-01
0.000E-01
ETOT 16 -42.065897884105 -1.047E-02 3.162E-08 2.319E+02 0.000E-01
0.000E-01
ETOT 17 -42.070463901318 -4.566E-03 1.960E-08 1.372E+02 0.000E-01
0.000E-01
ETOT 18 -41.905017197160 1.654E-01 1.136E-06 1.774E+03 0.000E-01
0.000E-01
ETOT 19 -42.070957970407 -1.659E-01 2.941E-07 1.088E+02 0.000E-01
0.000E-01
ETOT 20 -42.071071660630 -1.137E-04 8.020E-10 9.487E+01 0.000E-01
0.000E-01
ETOT 21 -42.067859949886 3.212E-03 2.313E-08 8.883E+01 0.000E-01
0.000E-01
ETOT 22 -41.969599318859 9.826E-02 3.269E-08 9.592E+02 0.000E-01
0.000E-01
ETOT 23 -42.071163476961 -1.016E-01 1.129E-08 9.078E+01 0.000E-01
0.000E-01
ETOT 24 -42.071513205009 -3.497E-04 3.478E-09 6.805E+01 0.000E-01
0.000E-01
ETOT 25 -42.053901255121 1.761E-02 1.986E-08 2.156E+02 0.000E-01
0.000E-01
ETOT 26 -42.057241960513 -3.341E-03 1.161E-07 5.044E+02 0.000E-01
0.000E-01
ETOT 27 -42.070839659892 -1.360E-02 6.627E-08 1.139E+02 0.000E-01
0.000E-01
ETOT 28 -42.071540913319 -7.013E-04 3.803E-09 7.317E+01 0.000E-01
0.000E-01
ETOT 29 -42.072590503863 -1.050E-03 7.406E-09 6.000E+01 0.000E-01
0.000E-01
ETOT 30 -42.043504034816 2.909E-02 1.798E-07 2.870E+02 0.000E-01
0.000E-01
ETOT 31 -42.061661175096 -1.816E-02 1.380E-07 1.405E+02 0.000E-01
0.000E-01
ETOT 32 -42.072259540574 -1.060E-02 1.168E-08 6.490E+01 0.000E-01
0.000E-01
ETOT 33 -42.043523366797 2.874E-02 2.025E-07 2.872E+02 0.000E-01
0.000E-01
ETOT 34 -42.059792324822 -1.627E-02 1.211E-07 1.543E+02 0.000E-01
0.000E-01
ETOT 35 -42.072895589863 -1.310E-02 6.194E-09 5.637E+01 0.000E-01
0.000E-01
ETOT 36 -42.042064120641 3.083E-02 1.734E-07 2.927E+02 0.000E-01
0.000E-01
ETOT 37 -42.058596897178 -1.653E-02 1.178E-07 1.652E+02 0.000E-01
0.000E-01
ETOT 38 -42.064571289635 -5.974E-03 6.806E-09 1.197E+02 0.000E-01
0.000E-01
ETOT 39 -42.072987685992 -8.416E-03 4.298E-10 5.448E+01 0.000E-01
0.000E-01
ETOT 40 -42.063821598785 9.166E-03 1.055E-09 1.248E+02 0.000E-01
0.000E-01
ETOT 41 -42.065653636505 -1.832E-03 5.325E-10 1.093E+02 0.000E-01
0.000E-01
ETOT 42 -42.073017295184 -7.364E-03 4.572E-11 5.390E+01 0.000E-01
0.000E-01
ETOT 43 -42.046318228632 2.670E-02 1.500E-07 2.425E+02 0.000E-01
0.000E-01
ETOT 44 -42.059304050019 -1.299E-02 1.007E-07 1.532E+02 0.000E-01
0.000E-01
ETOT 45 -42.064350486291 -5.046E-03 6.947E-09 1.211E+02 0.000E-01
0.000E-01
ETOT 46 -42.065659104278 -1.309E-03 3.006E-10 1.093E+02 0.000E-01
0.000E-01
ETOT 47 -42.073038227057 -7.379E-03 2.302E-11 5.365E+01 0.000E-01
0.000E-01
ETOT 48 -42.046340020898 2.670E-02 1.485E-07 2.422E+02 0.000E-01
0.000E-01
ETOT 49 -42.059265333180 -1.293E-02 9.993E-08 1.535E+02 0.000E-01
0.000E-01
ETOT 50 -42.064737395897 -5.472E-03 7.923E-09 1.162E+02 0.000E-01
0.000E-01
ETOT 51 -42.065664729556 -9.273E-04 1.552E-10 1.094E+02 0.000E-01
0.000E-01
ETOT 52 -42.073052834824 -7.388E-03 1.182E-11 5.353E+01 0.000E-01
0.000E-01
ETOT 53 -42.046339463289 2.671E-02 1.476E-07 2.421E+02 0.000E-01
0.000E-01
ETOT 54 -42.059234179736 -1.289E-02 9.955E-08 1.538E+02 0.000E-01
0.000E-01
ETOT 55 -42.065014215036 -5.780E-03 8.657E-09 1.134E+02 0.000E-01
0.000E-01
ETOT 56 -42.065669581793 -6.554E-04 8.179E-11 1.094E+02 0.000E-01
0.000E-01
ETOT 57 -42.073063039008 -7.393E-03 5.983E-12 5.340E+01 0.000E-01
0.000E-01
ETOT 58 -42.046338715852 2.672E-02 1.470E-07 2.421E+02 0.000E-01
0.000E-01
ETOT 59 -42.059212343295 -1.287E-02 9.928E-08 1.541E+02 0.000E-01
0.000E-01
ETOT 60 -42.065210854295 -5.999E-03 9.188E-09 1.121E+02 0.000E-01
0.000E-01
ETOT 61 -42.065673433948 -4.626E-04 4.393E-11 1.094E+02 0.000E-01
0.000E-01
ETOT 62 -42.073070171662 -7.397E-03 2.937E-12 5.332E+01 0.000E-01
0.000E-01
ETOT 63 -42.046338208662 2.673E-02 1.466E-07 2.421E+02 0.000E-01
0.000E-01
ETOT 64 -42.059197065401 -1.286E-02 9.910E-08 1.542E+02 0.000E-01
0.000E-01
ETOT 65 -42.065349887075 -6.153E-03 9.569E-09 1.115E+02 0.000E-01
0.000E-01
ETOT 66 -42.065676355593 -3.265E-04 2.438E-11 1.094E+02 0.000E-01
0.000E-01
ETOT 67 -42.073075159651 -7.399E-03 1.447E-12 5.326E+01 0.000E-01
0.000E-01
ETOT 68 -42.046337978506 2.674E-02 1.463E-07 2.421E+02 0.000E-01
0.000E-01
ETOT 69 -42.059186410796 -1.285E-02 9.897E-08 1.543E+02 0.000E-01
0.000E-01
ETOT 70 -42.065447882551 -6.261E-03 9.839E-09 1.107E+02 0.000E-01
0.000E-01
ETOT 71 -42.065678511942 -2.306E-04 1.415E-11 1.094E+02 0.000E-01
0.000E-01
ETOT 72 -42.065743584159 -6.507E-05 7.114E-13 1.090E+02 0.000E-01
0.000E-01
ETOT 73 -42.073076116389 -7.333E-03 5.897E-14 5.324E+01 0.000E-01
0.000E-01
ETOT 74 -42.046282432041 2.679E-02 1.469E-07 2.425E+02 0.000E-01
0.000E-01
ETOT 75 -42.065516626606 -1.923E-02 1.694E-07 1.097E+02 0.000E-01
0.000E-01
ETOT 76 -42.065698078321 -1.815E-04 4.409E-11 1.093E+02 0.000E-01
0.000E-01
ETOT 77 -42.065743997165 -4.592E-05 3.818E-13 1.091E+02 0.000E-01
0.000E-01
ETOT 78 -42.073076808685 -7.333E-03 2.658E-14 5.323E+01 0.000E-01
0.000E-01
ETOT 79 -42.046337553755 2.674E-02 1.462E-07 2.421E+02 0.000E-01
0.000E-01
ETOT 80 -42.065577891751 -1.924E-02 1.690E-07 1.092E+02 0.000E-01
0.000E-01

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.69313767E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.62554156E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.01331594E-06 sigma(2 1)= 0.00000000E+00

scprqt: WARNING -
nstep= 80 was not enough SCF cycles to converge;
maximum energy difference= 1.924E-02 exceeds toldfe= 1.000E-09

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 1.8276E-08; max= 1.6900E-07
0.0000 0.0000 0.0000 1 1.69001E-07 kpt; spin; max resid(k); each
band:
1.69E-07 8.80E-09 7.41E-09 8.32E-09 6.75E-09 3.25E-10
0.0000 0.0000 0.0000 2 7.47247E-09 kpt; spin; max resid(k); each
band:
2.02E-09 2.26E-09 7.47E-09 5.26E-09 1.33E-09 3.56E-10
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 5.00000000000000 5.00000000000000 5.00000000000000

cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 18.897261249936 18.897261249936 18.897261249936 bohr
= 10.000000000000 10.000000000000 10.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = -0.15439 Average Vxc (hartree)=
-0.03293
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.22092 -0.21570 -0.19822 -0.19721 -0.19449 -0.18876
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.17306 -0.17230 -0.17011 -0.15439 -0.15436 -0.15257

,Min el dens= 3.2655E-09 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0200
, next min= 3.2653E-09 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0300
,Max el dens= 1.2071E+00 el/bohr^3 at reduced coord. 0.5000 0.5300 0.5300
, next max= 1.2071E+00 el/bohr^3 at reduced coord. 0.5000 0.4700 0.5300

,Min spin pol zeta= -3.5994E-03 at reduced coord. 0.4700 0.4700 0.5000
, next min= -3.5994E-03 at reduced coord. 0.5300 0.4700 0.5000
,Max spin pol zeta= 9.9989E-01 at reduced coord. 0.6200 0.5000 0.6200
, next max= 9.9989E-01 at reduced coord. 0.3800 0.5000 0.6200

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 3.93657262704214E+01
Hartree energy = 2.64090568829929E+01
XC energy = -1.54769997788874E+01
Ewald energy = -7.50716583200725E+00
PspCore energy = 8.23045988188581E-02
Loc. psp. energy= -4.39580151537712E+01
NL psp energy= -4.09804848793187E+01
>>>>>>>>> Etotal= -4.20655778917514E+01

Other information on the energy :
Total energy(eV)= -1.14466261422715E+03 ; Band energy (Ha)=
-1.8851638201E+00
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.69313767E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.62554156E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.01331594E-06 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -6.4284E-01
GPa]
- sigma(1 1)= -1.67497871E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24351149E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.47496828E-01 sigma(2 1)= 0.00000000E+00

================================================================================
== DATASET 3
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 22.6767135 0.0000000 0.0000000 G(1)= 0.0440981 0.0000000
0.0000000
R(2)= 0.0000000 22.6767135 0.0000000 G(2)= 0.0000000 0.0440981
0.0000000
R(3)= 0.0000000 0.0000000 22.6767135 G(3)= 0.0000000 0.0000000
0.0440981
Unit cell volume ucvol= 1.1661122E+04 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= 120 120 120
ecut(hartree)= 34.000 => boxcut(ratio)= 2.01603
--------------------------------------------------------------------------------

P newkpt: treating 6 bands with npw= 55242 for ikpt= 1
P newkpt: treating 6 bands with npw= 55242 for ikpt= 1

setup2: Arith. and geom. avg. npw (full set) are 110483.000 110483.000

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.214699823979 -3.221E+01 2.991E-01 1.254E+05 0.000E-01
0.000E-01
ETOT 2 -40.559993336177 -8.345E+00 1.392E+00 2.231E+04 0.000E-01
0.000E-01
ETOT 3 -40.816345199547 -2.564E-01 5.653E-01 1.952E+04 0.000E-01
0.000E-01
ETOT 4 -38.962000130448 1.854E+00 2.007E+00 1.079E+05 0.000E-01
0.000E-01
ETOT 5 -40.780297176116 -1.818E+00 5.461E-02 2.798E+04 0.000E-01
0.000E-01
ETOT 6 -41.224789494894 -4.445E-01 3.218E-08 1.793E+04 0.000E-01
0.000E-01
ETOT 7 -41.717388927441 -4.926E-01 1.310E-05 2.914E+03 0.000E-01
0.000E-01
ETOT 8 -41.983527442880 -2.661E-01 1.109E-06 2.534E+03 0.000E-01
0.000E-01
ETOT 9 -42.049477598036 -6.595E-02 1.889E-08 1.175E+03 0.000E-01
0.000E-01
ETOT 10 -42.062847426018 -1.337E-02 1.989E-08 5.863E+02 0.000E-01
0.000E-01
ETOT 11 -42.062763465286 8.396E-05 1.566E-08 4.625E+02 0.000E-01
0.000E-01
ETOT 12 -42.063809259790 -1.046E-03 4.825E-09 6.411E+02 0.000E-01
0.000E-01
ETOT 13 -42.064412185119 -6.029E-04 9.531E-10 5.630E+02 0.000E-01
0.000E-01
ETOT 14 -42.071345264121 -6.933E-03 1.616E-08 3.429E+02 0.000E-01
0.000E-01
ETOT 15 -42.073318501273 -1.973E-03 4.506E-09 2.814E+02 0.000E-01
0.000E-01
ETOT 16 -42.073516664874 -1.982E-04 8.650E-10 3.086E+02 0.000E-01
0.000E-01
ETOT 17 -42.075056865523 -1.540E-03 1.059E-09 2.069E+02 0.000E-01
0.000E-01
ETOT 18 -42.076572672956 -1.516E-03 1.355E-08 4.868E+01 0.000E-01
0.000E-01
ETOT 19 -42.076730569622 -1.579E-04 4.075E-10 5.795E+01 0.000E-01
0.000E-01
ETOT 20 -42.076876432940 -1.459E-04 2.927E-09 3.694E+01 0.000E-01
0.000E-01
ETOT 21 -42.077180625685 -3.042E-04 3.527E-10 3.580E+01 0.000E-01
0.000E-01
ETOT 22 -42.077203030805 -2.241E-05 4.797E-11 3.598E+01 0.000E-01
0.000E-01
ETOT 23 -42.077206992269 -3.961E-06 1.838E-11 3.867E+01 0.000E-01
0.000E-01
ETOT 24 -42.077306898335 -9.991E-05 6.125E-10 2.997E+01 0.000E-01
0.000E-01
ETOT 25 -42.077399266923 -9.237E-05 3.488E-09 2.217E+01 0.000E-01
0.000E-01
ETOT 26 -42.077417839175 -1.857E-05 2.619E-10 1.277E+01 0.000E-01
0.000E-01
ETOT 27 -42.077446542391 -2.870E-05 7.418E-10 1.205E+01 0.000E-01
0.000E-01
ETOT 28 -42.077452308025 -5.766E-06 1.707E-11 8.497E+00 0.000E-01
0.000E-01
ETOT 29 -42.077472789647 -2.048E-05 9.962E-10 1.504E+01 0.000E-01
0.000E-01
ETOT 30 -42.077474971841 -2.182E-06 2.601E-10 4.145E+01 0.000E-01
0.000E-01
ETOT 31 -42.077476884614 -1.913E-06 4.267E-12 2.135E+01 0.000E-01
0.000E-01
ETOT 32 -42.077477893184 -1.009E-06 8.465E-11 1.762E+01 0.000E-01
0.000E-01
ETOT 33 -42.077479131297 -1.238E-06 3.330E-12 7.946E+00 0.000E-01
0.000E-01
ETOT 34 -42.077482472640 -3.341E-06 2.246E-10 1.571E+01 0.000E-01
0.000E-01
ETOT 35 -42.077482938232 -4.656E-07 5.088E-12 8.403E+00 0.000E-01
0.000E-01
ETOT 36 -42.077483696704 -7.585E-07 3.543E-11 5.818E+00 0.000E-01
0.000E-01
ETOT 37 -42.077483787329 -9.062E-08 7.851E-12 9.820E+00 0.000E-01
0.000E-01
ETOT 38 -42.077483828921 -4.159E-08 5.242E-13 4.711E+00 0.000E-01
0.000E-01
ETOT 39 -42.077483884918 -5.600E-08 4.808E-13 1.076E+00 0.000E-01
0.000E-01
ETOT 40 -42.077483909416 -2.450E-08 8.245E-13 1.598E+00 0.000E-01
0.000E-01
ETOT 41 -42.077483912295 -2.878E-09 1.507E-14 5.450E-01 0.000E-01
0.000E-01
ETOT 42 -42.077483915075 -2.780E-09 6.511E-14 6.492E-02 0.000E-01
0.000E-01
ETOT 43 -42.077483917774 -2.699E-09 7.481E-14 1.722E+00 0.000E-01
0.000E-01
ETOT 44 -42.077483918849 -1.075E-09 1.498E-14 2.619E-01 0.000E-01
0.000E-01
ETOT 45 -42.077483919963 -1.114E-09 2.730E-14 2.156E-01 0.000E-01
0.000E-01
ETOT 46 -42.077483921115 -1.153E-09 8.666E-14 2.448E+00 0.000E-01
0.000E-01
ETOT 47 -42.077483921196 -8.085E-11 9.627E-16 5.824E-01 0.000E-01
0.000E-01
ETOT 48 -42.077483921339 -1.425E-10 1.505E-15 3.398E-01 0.000E-01
0.000E-01

At SCF step 48, etot is converged :
for the second time, diff in etot= 1.425E-10 < toldfe= 1.000E-09

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06076766E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.36041274E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.09914033E-07 sigma(2 1)= 0.00000000E+00

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 2.9934E-16; max= 1.5045E-15
0.0000 0.0000 0.0000 1 1.50455E-15 kpt; spin; max resid(k); each
band:
1.50E-15 5.40E-16 7.41E-17 1.59E-16 2.97E-17 5.40E-20
0.0000 0.0000 0.0000 2 4.46276E-16 kpt; spin; max resid(k); each
band:
1.94E-17 3.80E-16 4.71E-17 3.91E-16 4.46E-16 1.40E-18
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 6.00000000000000 6.00000000000000 6.00000000000000

cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 22.676713499923 22.676713499923 22.676713499923 bohr
= 12.000000000000 12.000000000000 12.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = -0.15345 Average Vxc (hartree)=
-0.02066
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.24915 -0.20357 -0.20223 -0.19767 -0.19765 -0.17770
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.18262 -0.16347 -0.16345 -0.15345 -0.14650 -0.14132

,Min el dens= 6.6062E-11 el/bohr^3 at reduced coord. 0.0583 0.0000 0.0000
, next min= 6.6062E-11 el/bohr^3 at reduced coord. 0.9417 0.0000 0.0000
,Max el dens= 1.2219E+00 el/bohr^3 at reduced coord. 0.5250 0.5000 0.5250
, next max= 1.2219E+00 el/bohr^3 at reduced coord. 0.4750 0.5000 0.5250

,Min spin pol zeta= -1.0542E-01 at reduced coord. 0.0000 0.0167 0.0000
, next min= -1.0542E-01 at reduced coord. 0.0000 0.9833 0.0000
,Max spin pol zeta= 9.9998E-01 at reduced coord. 0.5000 0.7750 0.5000
, next max= 9.9998E-01 at reduced coord. 0.5000 0.2250 0.5000

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 3.96880073455075E+01
Hartree energy = 2.77536309582544E+01
XC energy = -1.55098520713717E+01
Ewald energy = -6.25597152667271E+00
PspCore energy = 4.76299761683207E-02
Loc. psp. energy= -4.64653752011183E+01
NL psp energy= -4.13355534021064E+01
>>>>>>>>> Etotal= -4.20774839213388E+01

Other information on the energy :
Total energy(eV)= -1.14498659377612E+03 ; Band energy (Ha)=
-1.8909469975E+00
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06076766E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.36041274E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.09914033E-07 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -3.4524E-03
GPa]
- sigma(1 1)= 3.12088579E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.00247195E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.23378206E-03 sigma(2 1)= 0.00000000E+00

== END DATASET(S)
==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell1 1.5117809000E+01 1.5117809000E+01 1.5117809000E+01 Bohr
acell2 1.8897261250E+01 1.8897261250E+01 1.8897261250E+01 Bohr
acell3 2.2676713500E+01 2.2676713500E+01 2.2676713500E+01 Bohr
amu 5.86900000E+01
diemac 1.50000000E+00
diemix 3.30000000E-01
ecut 3.40000000E+01 Hartree
etotal1 -4.2078725134E+01
etotal2 -4.2065577892E+01
etotal3 -4.2077483921E+01
fcart1 -0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
fcart2 -0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
fcart3 -0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
iscf 5
istwfk 2
ixc 11
jdtset 1 2 3
P mkmem 1
natom 1
nband 6 6
ndtset 3
ngfft1 80 80 80
ngfft2 100 100 100
ngfft3 120 120 120
nkpt 1
nline 6
nspden 2
nsppol 2
nstep 80
nsym 8
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 2
prtden 0
prteig 0
prtwf 0
spgroup 47
spinat 0.0000000000E-01 0.0000000000E-01 2.0000000000E+00
strten1 1.5183183794E-06 1.4745680419E-06 1.5295880862E-06
0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
strten2 -5.6931376747E-06 7.6255415636E-05 -5.0133159369E-06
0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
strten3 1.0607676582E-07 1.3604127417E-07 1.0991403250E-07
0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldfe 1.00000000E-09 Hartree
typat 1
xangst1 4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
xangst2 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00
xangst3 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
xcart1 7.5589045000E+00 7.5589045000E+00 7.5589045000E+00
xcart2 9.4486306250E+00 9.4486306250E+00 9.4486306250E+00
xcart3 1.1338356750E+01 1.1338356750E+01 1.1338356750E+01
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 28.00000

================================================================================

- Total cpu time (s,m,h): 5966.2 99.44 1.657
- Total wall clock time (s,m,h): 5966.2 99.44 1.657

- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls

- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 3286.836 55.1 3286.791 55.1 24340
- xc:pot/=fourdp 647.810 10.9 647.811 10.9 192
- fourdp 629.934 10.6 629.920 10.6 4777
- nonlop(apply) 301.872 5.1 301.905 5.1 24340
- projbd 198.689 3.3 198.725 3.3 41216
- symrhg(no FFT) 164.154 2.8 164.171 2.8 567
- fourwf(den) 131.219 2.2 131.191 2.2 1890
- forces 71.312 1.2 71.328 1.2 189
- vtowfk(ssdiag) 36.573 0.6 36.596 0.6 -1
- 57 others 119.267 2.0 119.204 2.0

- subtotal 5587.666 93.7 5587.642 93.7

================================================================================

Calculation completed.
.Delivered 22 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5966.2 wall= 5966.2

Re: Ni, RE: [abinit-forum] Convergence problem of isolated Ni atom, Chol-Jun Yu, 01/03/2008