The ABINIT Users Mailing List ( CLOSED )

[avanderg <avanderg@mines.edu>]

Thank you for the help - I realized I left that part out.
Abram

Masayoshi Mikami wrote:

> Dear Abram,
>
> How about setting "iprcel" as 4x, 5x or 6x (e.g. 49) ?
> http://www.abinit.org/Infos_v4.6/vargs.html#iprcel
> Kindly dig in the ML archive by the keyword, as well.
>
> Good luck,
> Masayoshi
>
> On 2006/06/20, at 6:17, avanderg wrote:
>
> > Hello All,
> >
> > I have been trying to optimize the geometry of a three layer Ni slab 
> > with a vacuum slab. I have been unable to get this system to converge 
> > for the geometry optimization. I first ran convergence tests for the 
> > system before geometry optimization to get reasonable values of ecut, 
> > the k points and tsmear. Since I have been trying to run the geometry 
> > optimization I have changed many parameters but I still am having 
> > problems with the convergence. The error I have been seeing is:
> >
> > scfcge: WARNING -
> > Potential-based CG line minimization has trouble to converge.
> >
> > and
> >
> > 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.
> >
> > Trying to take this into account (and the FAQ) I have used up to 130 
> > bands for the 3 Nickel atoms (which only has 10 valence electrons 
> > each) which seems extremely large to me. I have also started to use 
> > non-defalut values of nline and nnsclo. I have also used different 
> > convergence parameters using both tolvrs and toldfe as well for 
> > tolmxf. I have also tried using the initial locations of the atoms as 
> > the expected final result (from literature) and using the bulk 
> > spacing. I have also used both the Broyden and CG values for ionmov. 
> > It basically comes down to the fact that I have tried many things 
> > that have been mentioned in past forum posts for surface calculations 
> > for transition state metals. These calculations also invariably take 
> > a large amount of computation time (days). I would really appreciate 
> > some help. Below I have included one of my most recent input files 
> > and I have also attached my output file since my log file is so large 
> > (scfcge is the only warning I am getting).
> >
> > Thank you
> >
> > Abram Van Der Geest
> >
> >
> > --INPUT--------
> > #I'm trying to get the ground stat of the Ni 111 surface
> > #optimizing the surface
> >
> > #kpts
> > kptopt 1
> > kptrlatt 9 0 0
> > 0 9 0
> > 0 0 1
> > shiftk 0.0 0.0 0.0
> >
> > #geo opt
> > optcell 0
> > tolmxf 1.0d-5
> > ionmov 2
> > ntime 15
> >
> > #metal
> > occopt 4 #use first cold smearing option
> > tsmear 0.003 # d electrons should have smaller tsmear
> >
> > nband 75
> >
> > #magnetized
> > nsppol 2 #treat spin
> > spinat 0.0 0.0 3.0 #break spin symmetry of atom 1
> > 0.0 0.0 3.0 #break spin symmetry of atom 2
> > 0.0 0.0 3.0 #break spin symmetry of atom 3
> >
> > #def of super cell
> > acell 2*3.25564 9.796022881
> > rprim 1.0 -1.0 0.0
> > 0.0 1.0 -1.0
> > 1.0 1.0 1.0
> > ckprim 0
> >
> > #def of atom type
> > ntypat 1 #one type of atom
> > znucl 28 #and it is Ni
> > natom 3 #number of atoms per supercell
> > typat 3*1 #the first three atoms are nickel
> >
> > xred 1/3 2/3 0.78065362 #the 1st atom is at origin
> > 2/3 1/3 0.0 #location of second atom
> > 1.0 1.0 0.21934638 #location of atom 3
> >
> > #Misc
> > toldfe 1.0d-5 #scf tolerance (total E)
> > prtwfk 1
> > getwfk -1 #get wfk from earlier run
> > ixc 1 #LDA approx
> > diemac 1.0d6 #preconditioner for a metal
> > nstep 100 #max number of scf cycles
> > ecut 25 #energy cut off for plane waves
> > diemix 0.05
> >
> > nline 6
> > nnsclo 3
> >
> >
> > Version 4.6.5 of ABINIT
> > (sequential version, prepared for a P6/Linux computer)
> >
> > Copyright (C) 1998-2005 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.html for suggested
> > acknowledgments of the ABINIT effort.
> > For more information, see http://www.abinit.org .
> >
> > Starting date : Tue 6 Jun 2006.
> >
> > - input file -> Ni111_3l.in
> > - output file -> Ni111_3l_atloc.out
> > - root for input files -> Ni111i
> > - root for output files -> Ni111o
> >
> >
> > Symmetries : space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
> > ====================================================================== 
> > ==========
> > Values of the parameters that define the memory need of the present run
> > intxc = 0 ionmov = 2 iscf = 5 ixc = 1
> > lmnmax = 2 lnmax = 2 mband = 75 mffmem = 1
> > P mgfft = 80 mkmem = 12 mpssoang= 3 mpw = 1875
> > mqgrid = 1201 natom = 3 nfft = 46080 nkpt = 12
> > nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2
> > nsym = 12 n1xccc = 2501 ntypat = 1 occopt = 4
> > ====================================================================== 
> > ==========
> > P This job should need less than 68.192 Mbytes of memory.
> > Rough estimation (10% accuracy) of disk space for files :
> > WF disk file : 51.500 Mbytes ; DEN or POT disk file : 0.705 Mbytes.
> > ====================================================================== 
> > ==========
> >
> > -outvars: echo values of preprocessed input variables --------
> > acell 3.2556400000E+00 3.2556400000E+00 9.7960228810E+00 Bohr
> > amu 5.86900000E+01
> > diemix 5.00000000E-02
> > ecut 2.50000000E+01 Hartree
> > getwfk -1
> > ionmov 2
> > istwfk 2 0 0 0 0 0 0 0 0 0
> > 0 0
> > kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
> > 1.11111111E-01 0.00000000E+00 0.00000000E+00
> > 2.22222222E-01 0.00000000E+00 0.00000000E+00
> > 3.33333333E-01 0.00000000E+00 0.00000000E+00
> > 4.44444444E-01 0.00000000E+00 0.00000000E+00
> > 1.11111111E-01 1.11111111E-01 0.00000000E+00
> > 2.22222222E-01 1.11111111E-01 0.00000000E+00
> > 3.33333333E-01 1.11111111E-01 0.00000000E+00
> > 4.44444444E-01 1.11111111E-01 0.00000000E+00
> > 2.22222222E-01 2.22222222E-01 0.00000000E+00
> > 3.33333333E-01 2.22222222E-01 0.00000000E+00
> > 3.33333333E-01 3.33333333E-01 0.00000000E+00
> > kptrlen 1.69672093E+01
> > kptopt 1
> > kptrlatt 9 0 0 0 9 0 0 0 1
> > P mkmem 12
> > natom 3
> > nband 75
> > ngfft 24 24 80
> > nkpt 12
> > nline 6
> > nnsclo 3
> > nspden 2
> > nsppol 2
> > nstep 100
> > nsym 12
> > ntime 15
> > ntypat 1
> > occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
> > 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000
> > occopt 4
> > rprim 1.0000000000E+00 -1.0000000000E+00 0.0000000000E+00
> > 0.0000000000E+00 1.0000000000E+00 -1.0000000000E+00
> > 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
> > spgroup 164
> > spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
> > 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
> > 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
> > symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
> > -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
> > 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
> > 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
> > -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
> > 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
> > tnons 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
> > 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
> > 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
> > 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
> > 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
> > 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
> > tolmxf 1.00000000E-05
> > tolvrs 1.00000000E-05
> > tsmear 3.00000000E-03 Hartree
> > typat 1 1 1
> > wtk 0.01235 0.07407 0.07407 0.07407 0.07407 0.07407
> > 0.14815 0.14815 0.07407 0.07407 0.14815 0.02469
> > xangst 4.6210474319E+00 4.6210474319E+00 2.8982369374E+00
> > 1.1485403297E+00 -5.7427016486E-01 -5.7427016486E-01
> > 2.8598652926E+00 1.1370547980E+00 -5.8575569656E-01
> > xcart 8.7325140570E+00 8.7325140570E+00 5.4768740570E+00
> > 2.1704266667E+00 -1.0852133333E+00 -1.0852133333E+00
> > 5.4043621573E+00 2.1487221573E+00 -1.1069178427E+00
> > xred 3.3333333333E-01 6.6666666667E-01 7.8065362000E-01
> > 6.6666666667E-01 3.3333333333E-01 0.0000000000E+00
> > 1.0000000000E+00 1.0000000000E+00 2.1934638000E-01
> > znucl 28.00000
> >
> > ====================================================================== 
> > ==========
> >
> > chkinp: Checking input parameters for consistency.
> >
> > ====================================================================== 
> > ==========
> > == DATASET 1 
> > ==================================================================
> >
> > Real(R)+Recip(G) space primitive vectors, cartesian coordinates 
> > (Bohr,Bohr^-1):
> > R(1)= 3.2556400 -3.2556400 0.0000000 G(1)= 0.2047728 -0.1023864 
> > -0.1023864
> > R(2)= 0.0000000 3.2556400 -3.2556400 G(2)= 0.1023864 0.1023864 
> > -0.2047728
> > R(3)= 9.7960229 9.7960229 9.7960229 G(3)= 0.0340274 0.0340274 0.0340274
> > Unit cell volume ucvol= 3.1148978E+02 bohr^3
> > Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
> >
> > getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 80
> > ecut(hartree)= 25.000 => boxcut(ratio)= 2.09481
> >
> > --- Pseudopotential description 
> > ------------------------------------------------
> > - pspini: atom type 1 psp file is ../../../PseudoPot/28ni.pspnc
> > - pspatm: opening atomic psp file ../../../PseudoPot/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
> >
> > 4.99877067E+03 ecore*ucvol (ha*bohr**3)
> > ---------------------------------------------------------------------- 
> > ----------
> >
> > P newkpt: treating 75 bands with npw= 932 for ikpt= 1
> > P newkpt: treating 75 bands with npw= 1845 for ikpt= 2
> > P newkpt: treating 75 bands with npw= 1851 for ikpt= 3
> > P newkpt: treating 75 bands with npw= 1871 for ikpt= 4
> > P newkpt: treating 75 bands with npw= 1875 for ikpt= 5
> > P newkpt: treating 75 bands with npw= 1857 for ikpt= 6
> > P newkpt: treating 75 bands with npw= 1861 for ikpt= 7
> > P newkpt: treating 75 bands with npw= 1875 for ikpt= 8
> > P newkpt: treating 75 bands with npw= 1854 for ikpt= 9
> > P newkpt: treating 75 bands with npw= 1849 for ikpt= 10
> > P newkpt: treating 75 bands with npw= 1856 for ikpt= 11
> > P newkpt: treating 75 bands with npw= 1833 for ikpt= 12
> > P newkpt: treating 75 bands with npw= 932 for ikpt= 1
> > P newkpt: treating 75 bands with npw= 1845 for ikpt= 2
> > P newkpt: treating 75 bands with npw= 1851 for ikpt= 3
> > P newkpt: treating 75 bands with npw= 1871 for ikpt= 4
> > P newkpt: treating 75 bands with npw= 1875 for ikpt= 5
> > P newkpt: treating 75 bands with npw= 1857 for ikpt= 6
> > P newkpt: treating 75 bands with npw= 1861 for ikpt= 7
> > P newkpt: treating 75 bands with npw= 1875 for ikpt= 8
> > P newkpt: treating 75 bands with npw= 1854 for ikpt= 9
> > P newkpt: treating 75 bands with npw= 1849 for ikpt= 10
> > P newkpt: treating 75 bands with npw= 1856 for ikpt= 11
> > P newkpt: treating 75 bands with npw= 1833 for ikpt= 12
> >
> > setup2: Arith. and geom. avg. npw (full set) are 1859.815 1859.784
> >
> > ====================================================================== 
> > ==========
> >
> > BROYDEN STEP NUMBER 0 
> > ------------------------------------------------------
> >
> > iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor magn
> > ETOT 1 -121.28198790247 -1.21E+02 6.19E-03 2.67E+04 1.0E+00 1.04E+00 
> > 0.000
> > ETOT 2 -121.58867655653 -3.07E-01 3.38E-04 2.45E+04 6.2E-02 9.76E-01 
> > 0.000
> > ETOT 3 -115.34450858804 6.24E+00 4.52E-03 1.36E+05 1.2E+00 2.27E-01 
> > 25.16
> > ETOT 4 -124.72446469430 -9.38E+00 8.49E-05 2.02E+04 5.4E-01 3.16E-01 
> > 4.631
> > ETOT 5 -124.96062422481 -2.36E-01 9.53E-05 1.91E+04 2.2E-01 9.33E-02 
> > 7.881
> > ETOT 6 -125.19808243687 -2.37E-01 1.54E-05 1.22E+04 8.9E-02 1.82E-01 
> > 1.383
> > ETOT 7 -125.72554218331 -5.27E-01 2.00E-05 7.95E+03 2.4E-01 5.73E-02 
> > 2.590
> > ETOT 8 -125.72949984163 -3.96E-03 1.09E-06 7.14E+03 4.8E-03 5.25E-02 
> > 1.291
> > ETOT 9 -125.72859405994 9.06E-04 1.60E-07 7.93E+03 1.5E-02 6.77E-02 
> > 1.866
> > ETOT 10 -125.72602028730 2.57E-03 1.03E-08 8.04E+03 2.0E-03 6.57E-02 
> > 1.854
> > ETOT 11 -125.74397798627 -1.80E-02 1.65E-06 2.13E+03 7.4E-02 1.40E-01 
> > 3.678
> > ETOT 12 -125.76692832416 -2.30E-02 2.30E-07 5.43E+03 4.2E-02 9.73E-02 
> > 1.909
> > ETOT 13 -125.76408376605 2.84E-03 5.60E-10 5.24E+03 6.5E-03 1.04E-01 
> > 2.435
> > ETOT 14 -125.76841872018 -4.33E-03 5.61E-08 5.59E+03 9.8E-03 9.41E-02 
> > 1.855
> > ETOT 15 -125.77048871047 -2.07E-03 9.32E-08 5.60E+03 2.8E-03 9.13E-02 
> > 1.861
> > ETOT 16 -125.76987558769 6.13E-04 1.58E-06 5.91E+03 1.2E-02 7.88E-02 
> > 1.624
> > ETOT 17 -125.77232922086 -2.45E-03 7.35E-08 5.70E+03 6.0E-03 8.48E-02 
> > 1.829
> > ETOT 18 -125.77121224074 1.12E-03 3.08E-07 5.61E+03 5.2E-03 9.00E-02 
> > 1.865
> > ETOT 19 -125.77199385953 -7.82E-04 3.08E-07 5.75E+03 6.6E-03 8.35E-02 
> > 1.794
> > ETOT 20 -125.77178316858 2.11E-04 1.47E-07 5.62E+03 5.4E-03 8.89E-02 
> > 1.868
> > ETOT 21 -125.78068814719 -8.90E-03 4.62E-07 5.27E+03 7.3E-03 8.16E-02 
> > 1.878
> > ETOT 22 -125.85732426474 -7.66E-02 6.15E-05 5.49E+02 6.8E-02 1.39E-02 
> > 2.593
> > ETOT 23 -125.85670920846 6.15E-04 4.16E-06 7.65E+02 2.9E-03 1.10E-02 
> > 1.852
> > ETOT 24 -125.86232680956 -5.62E-03 8.85E-06 1.75E+02 2.0E-02 8.55E-03 
> > 2.029
> > ETOT 25 -125.86306955337 -7.43E-04 5.91E-07 1.84E+02 2.0E-03 6.58E-03 
> > 2.009
> > ETOT 26 -125.86429575514 -1.23E-03 1.45E-06 2.11E+02 5.5E-03 1.11E-03 
> > 1.888
> > ETOT 27 -125.86387274840 4.23E-04 1.64E-08 2.19E+02 1.5E-03 2.62E-03 
> > 1.862
> > ETOT 28 -125.86019728701 3.68E-03 6.07E-07 3.23E+02 5.4E-03 2.78E-03 
> > 1.225
> > ETOT 29 -125.86296332241 -2.77E-03 1.08E-06 2.13E+02 9.0E-03 6.20E-03 
> > 1.891
> > ETOT 30 -125.86365322237 -6.90E-04 2.98E-07 2.22E+02 5.8E-03 4.06E-04 
> > 1.784
> > ETOT 31 -125.86571834359 -2.07E-03 2.27E-09 1.48E+02 1.7E-04 2.32E-04 
> > 2.008
> > ETOT 32 -125.86562771038 9.06E-05 1.68E-08 1.58E+02 1.0E-03 7.64E-04 
> > 1.977
> > ETOT 33 -125.86567424238 -4.65E-05 1.69E-08 1.48E+02 1.3E-03 5.40E-04 
> > 2.012
> > ETOT 34 -125.86531441046 3.60E-04 4.58E-08 1.76E+02 2.1E-03 1.51E-03 
> > 1.935
> > ETOT 35 -125.86577347674 -4.59E-04 1.56E-09 1.55E+02 1.2E-03 3.44E-04 
> > 2.016
> > ETOT 36 -125.86586337462 -8.99E-05 1.37E-10 1.54E+02 3.4E-04 6.85E-04 
> > 2.013
> > ETOT 37 -125.86493033110 9.33E-04 8.93E-09 2.01E+02 3.0E-03 3.70E-03 
> > 1.898
> > ETOT 38 -125.86560970875 -6.79E-04 1.70E-08 1.57E+02 3.7E-03 2.22E-05 
> > 2.030
> > ETOT 39 -125.86491753672 6.92E-04 1.39E-08 2.02E+02 3.7E-03 3.72E-03 
> > 1.897
> > ETOT 40 -125.86585656595 -9.39E-04 7.84E-09 1.59E+02 2.7E-03 1.06E-03 
> > 2.015
> > ETOT 41 -125.86586869156 -1.21E-05 8.65E-11 1.53E+02 3.4E-04 7.13E-04 
> > 2.013
> > ETOT 42 -125.86511417425 7.55E-04 7.17E-09 1.94E+02 2.7E-03 3.42E-03 
> > 1.913
> > ETOT 43 -125.86586836031 -7.54E-04 6.64E-09 1.57E+02 2.5E-03 9.62E-04 
> > 2.014
> > ETOT 44 -125.86588950916 -2.11E-05 1.32E-11 1.53E+02 1.3E-04 8.33E-04 
> > 2.012
> > ETOT 45 -125.86523070686 6.59E-04 5.75E-09 1.89E+02 2.4E-03 3.24E-03 
> > 1.923
> > ETOT 46 -125.86589438597 -6.64E-04 5.33E-09 1.55E+02 2.2E-03 9.97E-04 
> > 2.013
> > ETOT 47 -125.86592209085 -2.77E-05 2.88E-12 1.55E+02 1.5E-04 1.14E-03 
> > 2.012
> > ETOT 48 -125.86519178979 7.30E-04 6.44E-09 1.92E+02 2.6E-03 3.73E-03 
> > 1.921
> > ETOT 49 -125.86592196182 -7.30E-04 6.17E-09 1.56E+02 2.5E-03 1.25E-03 
> > 2.013
> > ETOT 50 -125.86593085578 -8.89E-06 1.73E-11 1.55E+02 5.6E-05 1.20E-03 
> > 2.012
> > ETOT 51 -125.86533376246 5.97E-04 5.21E-09 1.86E+02 2.3E-03 3.52E-03 
> > 1.933
> > ETOT 52 -125.86593216360 -5.98E-04 5.03E-09 1.56E+02 2.2E-03 1.27E-03 
> > 2.012
> > ETOT 53 -125.86594919418 -1.70E-05 6.61E-13 1.55E+02 1.0E-04 1.38E-03 
> > 2.012
> > ETOT 54 -125.86533261219 6.17E-04 5.29E-09 1.87E+02 2.4E-03 3.73E-03 
> > 1.934
> > ETOT 55 -125.86594959815 -6.17E-04 5.15E-09 1.56E+02 2.3E-03 1.43E-03 
> > 2.012
> > ETOT 56 -125.86595566932 -6.07E-06 5.19E-12 1.56E+02 3.7E-05 1.46E-03 
> > 2.012
> > ETOT 57 -125.86535477573 6.01E-04 5.33E-09 1.86E+02 2.4E-03 3.84E-03 
> > 1.936
> > ETOT 58 -125.86595546538 -6.01E-04 5.27E-09 1.57E+02 2.3E-03 1.50E-03 
> > 2.012
> > ETOT 59 -125.86595502059 4.45E-07 9.75E-12 1.57E+02 2.5E-05 1.52E-03 
> > 2.012
> > ETOT 60 -125.86595459081 4.30E-07 4.82E-14 1.57E+02 1.8E-05 1.54E-03 
> > 2.012
> > ETOT 61 -125.86595424052 3.50E-07 7.74E-14 1.57E+02 1.2E-05 1.55E-03 
> > 2.012
> > ETOT 62 -125.86595397372 2.67E-07 3.96E-14 1.57E+02 8.7E-06 1.56E-03 
> > 2.012