The ABINIT Users Mailing List ( CLOSED )

[Kris Andersen <Kris.Andersen@nau.edu>]

For other isolated atoms, I have found it is necessary to lower the  
symmetry of the supercell. For example, use

    rprim  1 0 0 0 1 0 0 0 1.1

or even lower symmetry. This breaks degeneracies and allows the atom  
to converge to a ground state with a higher spin moment. That said, I  
haven't done a d10 atom like Ni, where you expect a ground state with  
no spin moment, so this may not be the problem in your case.

Also, I'm not sure why you are including the symmetry operations  
explicitly in the input file (nsym, symrel, and tnons) instead of  
letting Abinit find them?


On Jan 2, 2008, at 1:36 AM, Chol-Jun Yu wrote:
> Hello, everybody,
>
> a Happy New Year!
>
> During the total energy calculation of the isolated Ni atom in big  
> box, I faced the bad convergence characteristics problem. Though I  
> tested the several input parameters such as nband, occ and diemac  
> (attached input and output file), the calculation never converged.
>
> Any suggestion or comment would be thankful.
>
> Best regards,
> Choljun
> --
> 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
> Input
>    ecut  20.0
>    diemac  1.0d0
>    diemix  1.0d0
>     nline  6
>     nband  7
>    occopt  0
>       occ  4*2.0 3*2/3
>
>    toldfe  1.0d-9
> #   prtvol  10
>    prtgeo  0
>    prtden  0
>    prteig  0
>     prtwf  0
>
>       kpt  0 0 0
>      nkpt  1
>       wtk  1.0
>
>     nstep  50
>       ixc  11
>
>     acell  3*10 angstrom
>     rprim  1 0 0 0 1 0 0 0 1
>
>      nsym  8
>    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
>     tnons  24*0d0
>
>    ntypat  1
>     znucl  28
>     natom  1
>     typat  1
>      xred  0.5   0.5   0.5
>
> Output
>
> .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.in
> - output file    -> b2-ni-psg.outA
> - root for input  files -> b2-ni-psgi
> - root for output files -> b2-ni-psgo
>
>
>  Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
> ====================================================================== 
> ==========
>  Values of the parameters that define the memory need of the  
> present run
>    intxc =         0  ionmov =         0    iscf =         7      
> ixc =        11
>   lmnmax =         2   lnmax =         2   mband =         7   
> mffmem =         1
> P  mgfft =        80   mkmem =         1 mpssoang=         3      
> mpw =     14336
>   mqgrid =      3001   natom =         1    nfft =    512000     
> nkpt =         1
>   nloalg =         4  nspden =         1 nspinor =         1   
> nsppol =         1
>     nsym =         8  n1xccc =      2501  ntypat =         1   
> occopt =         0
> ====================================================================== 
> ==========
> P This job should need less than                     166.491 Mbytes  
> of memory.
>   Rough estimation (10% accuracy) of disk space for files :
>   WF disk file :      1.533 Mbytes ; DEN or POT disk file :       
> 3.908 Mbytes.
> ====================================================================== 
> ==========
>
>  -outvars: echo values of preprocessed input variables --------
>      acell    1.8897261250E+01  1.8897261250E+01  1.8897261250E+01  
> Bohr
>        amu    5.86900000E+01
>     diemac    1.00000000E+00
>       ecut    2.00000000E+01 Hartree
>     istwfk      2
>        ixc        11
> P    mkmem         1
>      natom         1
>      nband         7
>      ngfft        80      80      80
>       nkpt         1
>      nstep        50
>       nsym         8
>     ntypat         1
>        occ    2.000000  2.000000  2.000000  2.000000  0.666667   
> 0.666667
>               0.666667
>     occopt         0
>     prtden         0
>     prteig         0
>      prtwf         0
>    spgroup        47
>     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
>     xangst    5.0000000000E+00  5.0000000000E+00  5.0000000000E+00
>      xcart    9.4486306250E+00  9.4486306250E+00  9.4486306250E+00
>       xred    5.0000000000E-01  5.0000000000E-01  5.0000000000E-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)= 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=  80  80  80
>          ecut(hartree)=     20.000   => boxcut(ratio)=   2.10286
>
> --- 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      7 bands with npw=   14336 for ikpt=   1
>
>  setup2: Arith. and geom. avg. npw (full set) are   28671.000    
> 28671.000
>
> ====================================================================== 
> ==========
>
>      iter   Etot(hartree)      deltaE(h)  residm     vres2     
> diffor    maxfor
>  ETOT  1  -29.490571524972    -2.949E+01 1.562E-01 2.690E+04  
> 0.000E-01 0.000E-01
>  ETOT  2  -37.031213025998    -7.541E+00 2.293E+00 3.761E+04  
> 0.000E-01 0.000E-01
>  ETOT  3  -39.517528184161    -2.486E+00 8.996E-01 1.306E+04  
> 0.000E-01 0.000E-01
>  ETOT  4  -40.519245711488    -1.002E+00 3.895E-01 9.943E+03  
> 0.000E-01 0.000E-01
>  ETOT  5  -40.737989518075    -2.187E-01 8.651E-04 7.160E+03  
> 0.000E-01 0.000E-01
>  ETOT  6  -41.024896479806    -2.869E-01 1.022E-03 4.436E+03  
> 0.000E-01 0.000E-01
>  ETOT  7  -41.273132153022    -2.482E-01 5.134E-04 2.002E+03  
> 0.000E-01 0.000E-01
>  ETOT  8  -41.512058411913    -2.389E-01 6.531E-04 2.650E+02  
> 0.000E-01 0.000E-01
>  ETOT  9  -41.535075955956    -2.302E-02 1.236E-04 1.259E+02  
> 0.000E-01 0.000E-01
>  ETOT 10  -40.673216995637     8.619E-01 9.239E-04 2.524E+03  
> 0.000E-01 0.000E-01
>  ETOT 11  -41.507443979374    -8.342E-01 7.785E-04 1.984E+02  
> 0.000E-01 0.000E-01
>  ETOT 12  -41.517806625768    -1.036E-02 5.661E-05 1.669E+02  
> 0.000E-01 0.000E-01
>  ETOT 13  -41.506917883740     1.089E-02 2.063E-05 1.964E+02  
> 0.000E-01 0.000E-01
>  ETOT 14  -41.516051034918    -9.133E-03 5.673E-06 1.799E+02  
> 0.000E-01 0.000E-01
>  ETOT 15  -41.527096438400    -1.105E-02 3.046E-05 1.247E+02  
> 0.000E-01 0.000E-01
>  ETOT 16  -41.538920528194    -1.182E-02 1.869E-05 6.398E+01  
> 0.000E-01 0.000E-01
>  ETOT 17  -41.537226061140     1.694E-03 1.555E-05 5.921E+01  
> 0.000E-01 0.000E-01
>  ETOT 18  -41.540235093152    -3.009E-03 7.288E-06 5.032E+01  
> 0.000E-01 0.000E-01
>  ETOT 19  -41.538331534916     1.904E-03 7.692E-05 5.909E+01  
> 0.000E-01 0.000E-01
>  ETOT 20  -41.541019383903    -2.688E-03 3.579E-05 3.606E+01  
> 0.000E-01 0.000E-01
>  ETOT 21  -41.546177414245    -5.158E-03 8.400E-06 2.811E+01  
> 0.000E-01 0.000E-01
>  ETOT 22  -41.546948870819    -7.715E-04 2.689E-06 2.164E+01  
> 0.000E-01 0.000E-01
>  ETOT 23  -41.545297415612     1.651E-03 8.256E-06 2.584E+01  
> 0.000E-01 0.000E-01
>  ETOT 24  -41.547422589467    -2.125E-03 2.139E-06 1.974E+01  
> 0.000E-01 0.000E-01
>  ETOT 25  -41.544817184067     2.605E-03 2.039E-05 3.122E+01  
> 0.000E-01 0.000E-01
>  ETOT 26  -41.545882345663    -1.065E-03 1.115E-05 2.243E+01  
> 0.000E-01 0.000E-01
>  ETOT 27  -41.550741166326    -4.859E-03 2.604E-06 1.888E+01  
> 0.000E-01 0.000E-01
>  ETOT 28  -41.544460455710     6.281E-03 3.456E-06 2.353E+01  
> 0.000E-01 0.000E-01
>  ETOT 29  -41.540301277006     4.159E-03 2.097E-06 3.184E+01  
> 0.000E-01 0.000E-01
>  ETOT 30  -41.551112436723    -1.081E-02 6.026E-06 1.641E+01  
> 0.000E-01 0.000E-01
>  ETOT 31  -41.543785308853     7.327E-03 1.649E-05 2.890E+01  
> 0.000E-01 0.000E-01
>  ETOT 32  -41.549057095143    -5.272E-03 9.372E-06 1.845E+01  
> 0.000E-01 0.000E-01
>  ETOT 33  -41.543399666746     5.657E-03 1.297E-05 2.878E+01  
> 0.000E-01 0.000E-01
>  ETOT 34  -41.546575494554    -3.176E-03 8.268E-06 1.906E+01  
> 0.000E-01 0.000E-01
>  ETOT 35  -41.545448463860     1.127E-03 7.429E-06 2.425E+01  
> 0.000E-01 0.000E-01
>  ETOT 36  -41.543120427609     2.328E-03 4.341E-06 2.405E+01  
> 0.000E-01 0.000E-01
>  ETOT 37  -41.543413681164    -2.933E-04 1.795E-07 2.430E+01  
> 0.000E-01 0.000E-01
>  ETOT 38  -41.547808012798    -4.394E-03 4.617E-07 1.925E+01  
> 0.000E-01 0.000E-01
>  ETOT 39  -41.551160561259    -3.353E-03 5.666E-07 1.670E+01  
> 0.000E-01 0.000E-01
>  ETOT 40  -41.547518230176     3.642E-03 6.884E-07 1.961E+01  
> 0.000E-01 0.000E-01
>  ETOT 41  -41.550970515283    -3.452E-03 2.317E-07 1.518E+01  
> 0.000E-01 0.000E-01
>  ETOT 42  -41.551522942138    -5.524E-04 7.624E-09 1.451E+01  
> 0.000E-01 0.000E-01
>  ETOT 43  -41.545958130477     5.565E-03 5.601E-06 2.232E+01  
> 0.000E-01 0.000E-01
>  ETOT 44  -41.545258984339     6.991E-04 1.891E-06 2.110E+01  
> 0.000E-01 0.000E-01
>  ETOT 45  -41.538575308420     6.684E-03 1.645E-05 3.304E+01  
> 0.000E-01 0.000E-01
>  ETOT 46  -41.542370134348    -3.795E-03 5.360E-06 2.439E+01  
> 0.000E-01 0.000E-01
>  ETOT 47  -41.544599816820    -2.230E-03 1.431E-05 2.740E+01  
> 0.000E-01 0.000E-01
>  ETOT 48  -41.543787231149     8.126E-04 4.520E-06 2.400E+01  
> 0.000E-01 0.000E-01
>  ETOT 49  -41.543832238367    -4.501E-05 1.955E-05 2.826E+01  
> 0.000E-01 0.000E-01
>  ETOT 50  -41.547698706241    -3.866E-03 6.786E-06 1.939E+01  
> 0.000E-01 0.000E-01
>
>  Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)=  3.51632387E-04  sigma(3 2)=  0.00000000E+00
>   sigma(2 2)=  2.39079510E-04  sigma(3 1)=  0.00000000E+00
>   sigma(3 3)=  2.38013742E-04  sigma(2 1)=  0.00000000E+00
>
>
>  scprqt:  WARNING -
>   nstep=   50 was not enough SCF cycles to converge;
>   maximum energy difference=  3.866E-03 exceeds toldfe=  1.000E-09
>
> ====================================================================== 
> ==========
>
>  ----iterations are completed or convergence reached----
>
>  Mean square residual over all n,k,spin=   1.8464E-06; max=   
> 6.7864E-06
>    0.0000  0.0000  0.0000    1  6.78637E-06 kpt; spin; max resid 
> (k); each band:
>  6.79E-06 7.41E-08 8.64E-08 3.55E-07 5.62E-07 5.06E-06 4.27E-09
>  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) =  -0.05343   Average Vxc  
> (hartree)=  -0.04648
>  Eigenvalues (hartree) for nkpt=   1  k points:
>  kpt#   1, nband=  7, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000  
> (reduced coord)
>   -0.26173  -0.26147  -0.26106  -0.26079  -0.26074  -0.20656  -0.05343
>
> ,Min el dens=  1.1901E-09 el/bohr^3 at reduced coord.  0.0000   
> 0.0000  0.0000
> ,   next min=  2.6484E-09 el/bohr^3 at reduced coord.  0.0000   
> 0.0000  0.0500
> ,Max el dens=  1.1927E+00 el/bohr^3 at reduced coord.  0.5375   
> 0.5000  0.5125
> ,   next max=  1.1927E+00 el/bohr^3 at reduced coord.  0.4625   
> 0.5000  0.5125
>
> ---------------------------------------------------------------------- 
> ----------
>  Components of total free energy (in Hartree) :
>
>     Kinetic energy  =  3.89954313414208E+01
>     Hartree energy  =  2.54909040529948E+01
>     XC energy       = -1.53167110350510E+01
>     Ewald energy    = -7.50716583200725E+00
>     PspCore energy  =  8.23045988188581E-02
>     Loc. psp. energy= -4.31123272451751E+01
>     NL   psp  energy= -4.01801345872417E+01
> > > > > > > > > > Etotal= -4.15476987062406E+01
>
>  Other information on the energy :
>     Total energy(eV)= -1.13057040458567E+03 ; Band energy (Ha)=   
> -2.4372616520E+00
> ---------------------------------------------------------------------- 
> ----------
>
>  Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)=  3.51632387E-04  sigma(3 2)=  0.00000000E+00
>   sigma(2 2)=  2.39079510E-04  sigma(3 1)=  0.00000000E+00
>   sigma(3 3)=  2.38013742E-04  sigma(2 1)=  0.00000000E+00
>
> -Cartesian components of stress tensor (GPa)         [Pressure=  
> -8.1273E+00 GPa]
> - sigma(1 1)=  1.03453807E+01  sigma(3 2)=  0.00000000E+00
> - sigma(2 2)=  7.03396113E+00  sigma(3 1)=  0.00000000E+00
> - sigma(3 3)=  7.00260513E+00  sigma(2 1)=  0.00000000E+00
>
> == END DATASET(S)  
> ==============================================================
> ====================================================================== 
> ==========
>
>  -outvars: echo values of variables after computation  --------
>      acell    1.8897261250E+01  1.8897261250E+01  1.8897261250E+01  
> Bohr
>        amu    5.86900000E+01
>     diemac    1.00000000E+00
>       ecut    2.00000000E+01 Hartree
>     etotal   -4.1547698706E+01
>      fcart   -0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
>     istwfk      2
>        ixc        11
> P    mkmem         1
>      natom         1
>      nband         7
>      ngfft        80      80      80
>       nkpt         1
>      nstep        50
>       nsym         8
>     ntypat         1
>        occ    2.000000  2.000000  2.000000  2.000000  0.666667   
> 0.666667
>               0.666667
>     occopt         0
>     prtden         0
>     prteig         0
>      prtwf         0
>    spgroup        47
>     strten    3.5163238717E-04  2.3907951049E-04  2.3801374153E-04
>               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
>     xangst    5.0000000000E+00  5.0000000000E+00  5.0000000000E+00
>      xcart    9.4486306250E+00  9.4486306250E+00  9.4486306250E+00
>       xred    5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
>      znucl     28.00000
>
> ====================================================================== 
> ==========
>
> - Total cpu        time (s,m,h):        304.5        5.07      0.085
> - Total wall clock time (s,m,h):        304.5        5.07      0.085
>
> - 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)           98.823  32.5     98.823  32.5           1772
> - xc:pot/=fourdp        47.957  15.8     47.965  15.8             51
> - fourdp                42.664  14.0     42.655  14.0            561
> - projbd                13.249   4.4     13.238   4.3           2816
> - fourwf(den)           11.932   3.9     11.932   3.9            350
> - nonlop(apply)         11.376   3.7     11.390   3.7           1772
> - symrhg(no FFT)         9.459   3.1      9.460   3.1             50
> - forces                 8.844   2.9      8.843   2.9             50
> - vtorho  (1)            4.266   1.4      4.261   1.4             50
> - vtowfk(ssdiag)         3.887   1.3      3.884   1.3             -1
> - vtorho(4)-mkrho-       2.120   0.7      2.124   0.7             50
> - nonlop(forces)         2.081   0.7      2.095   0.7            350
> - getghc-other           1.716   0.6      1.702   0.6             -1
> - 53   others            5.417   1.8      5.406   1.8
>
> - subtotal             263.791  86.6    263.778  86.6
>
> ====================================================================== 
> ==========
>
>  Calculation completed.
> .Delivered    8 WARNINGs and   1 COMMENTs to log file.
> +Overall time at end (sec) : cpu=        304.5  wall=        304.5