Skip to Content.
Sympa Menu

forum - Re: [abinit-forum] {Spam?} The convergence in ecut

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] {Spam?} The convergence in ecut


Chronological Thread 
  • From: Dan Maftei <dan.maftei@chem.uaic.ro>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] {Spam?} The convergence in ecut
  • Date: Thu, 12 Jun 2008 16:29:47 +0300
  • Organization: Faculty of Chemistry
Dear Maryam,

Your "ndtset 1" directive defines only 1 DATASET with ecut=20 (the directive name is self-explanatory).
Also, you are not doing a SCF calculation: you should add iscf>0 in your input for a self-consistent run. That's why "toldff" and "nstep" are useless.

Best wishes,
Dan Maftei.



Maryam jamali wrote:
111358.72699.qm@web59616.mail.ac4.yahoo.com" type="cite">

Dear all,

I have inserted my molecule in a supercell and I want to find optimized ecut. When I increase ecut or acell, the job is stopped without any error. I do not know what I should do to avoid this trouble.

I am pleased if you could help me to solve the problem.

You can see the input and log files as follows.

 

iput file:

# tube molecule in a big box

 ndtset 1

ixc 11
acell 30 30 5 angstrom
angdeg 90 90 120
 ecut: 20   ecut+ 2

   natom 32

   xangst 2.198749        2.198749        -1.7625
          1.189919        2.872833         0.3525
          2.198749        2.198749        -0.3525
          1.189919        2.872833         1.7625
          0.000000        3.109431        -1.7625
         -1.189919        2.872833         0.3525
          0.000000        3.109431        -0.3525
         -1.189919        2.872833         1.7625
         -2.198749        2.198749        -1.7625
         -2.872833        1.189919         0.3525
         -2.198749        2.198749        -0.3525
         -2.872833        1.189919         1.7625
         -3.109431        0.000000        -1.7625
         -2.872833       -1.189919         0.3525
         -3.109431        0.000000        -0.3525
         -2.872833       -1.189919         1.7625
         -2.198749       -2.198749        -1.7625
         -1.189919       -2.872833         0.3525
         -2.198749       -2.198749        -0.3525
         -1.189919       -2.872833         1.7625
          0.000000       -3.109431        -1.7625
          1.189919       -2.872833         0.3525
          0.000000       -3.109431        -0.3525
          1.189919       -2.872833         1.7625
          2.198749       -2.198749        -1.7625
          2.872833       -1.189919         0.3525
          2.198749       -2.198749        -0.3525
          2.872833       -1.189919         1.7625
          3.109431        0.000000        -1.7625
          2.872833        1.189919         0.3525
          3.109431        0.000000        -0.3525
          2.872833        1.189919         1.7625

toldff 5.0d-5
ntypat 1
znucl 6
typat 32*1

nkpt 1
nstep 50
diemac 12.0

 

log file:

 

.Version 5.4.4  of ABINIT
.(sequential version, prepared for a x86_64_linux_intel 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 : Tue 10 Jun 2008.

- input  file    -> tube.in
- output file    -> tube.out
- root for input  files -> txi
- root for output files -> txo

 instrng :    79 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is tube.psphgh
  read the values zionpsp=  4.0 , pspcod=   3 , lmax=   0

 iofn2 : deduce mpsang  =   1, n1xccc  =   0.

 invars1m : enter jdtset=     1

 ingeo : use angdeg to generate rprim.
 ingeo : takes atomic coordinates from input array xangst

 symanal : COMMENT -
  The Bravais lattice determined only from the primitive
  vectors, bravais(1)=  6, is more symmetric
  than the real one, iholohedry=  3, obtained by taking into
  account the atomic positions.
 symspgr : the symmetry operation no.   1 is the identity
 symplanes : the symmetry operation no.   2 is a mirror plane
 symaxes : the symmetry operation no.   3 is a 2-axis
 symplanes : the symmetry operation no.   4 is a mirror plane
 symspgr : spgroup=  25  Pm m 2   (=C2v^1)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in core.

 DATASET    1 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
 invars2: take the default value of fband=  1.25000000E-01
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2
 chkneu : initialized the occupation numbers for occopt=    1
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  0.00  0.00  0.00  0.00
 For input ecut=  2.000000E+01 best grid ngfft=     240     240      40
       max ecut=  2.211017E+01
 getng: value of mgfft=     240 and nfft=     2304000
 getng: values of ngfft(4),ngfft(5),ngfft(6)     241     241      40
 getmpw: optimal value of mpw=   56287

 getdim_nloc : deduce lmnmax  =   1, lnmax  =   1,
                      lmnmaxso=   1, lnmaxso=   1.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         2
  lmnmax =         1   lnmax =         1   mband =        68  mffmem =         1
P  mgfft =       240   mkmem =         1 mpssoang=         1     mpw =     56287
  mqgrid =      3001   natom =        32    nfft =   2304000    nkpt =         1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =         4  n1xccc =         0  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                     763.725 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :     58.405 Mbytes ; DEN or POT disk file :     17.580 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with    281.2520 MBytes.
 memana : allocated an array of    281.252 Mbytes, for testing purposes.
 memana : allocated     763.725 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell    5.6691783750E+01  5.6691783750E+01  9.4486306250E+00 Bohr
       amu    1.20110000E+01
    diemac    1.20000000E+01
      ecut    2.00000000E+01 Hartree
    istwfk      2
       ixc        11
    jdtset      1
P    mkmem         1
     natom        32
     nband        68
    ndtset         1
     ngfft       240     240      40
      nkpt         1
     nstep        50
      nsym         4
    ntypat         1
       occ    2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
              0.000000  0.000000
     rprim    1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
             -5.0000000000E-01  8.6602540378E-01  0.0000000000E+00
              0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
   spgroup        25
    symrel    1  0  0   0  1  0   0  0  1      -1  0  0   1  1  0   0  0  1
             -1  0  0   0 -1  0   0  0  1       1  0  0  -1 -1  0   0  0  1
    toldff    5.00000000E-05
     typat    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
              1  1  1  1  1  1  1  1  1  1  1  1
    xangst    2.1987490000E+00  2.1987490000E+00 -1.7625000000E+00
              1.1899190000E+00  2.8728330000E+00  3.5250000000E-01
              2.1987490000E+00  2.1987490000E+00 -3.5250000000E-01
              1.1899190000E+00  2.8728330000E+00  1.7625000000E+00
             -1.0792199917E-16  3.1094310000E+00 -1.7625000000E+00
             -1.1899190000E+00  2.8728330000E+00  3.5250000000E-01
             -2.1584399835E-17  3.1094310000E+00 -3.5250000000E-01
             -1.1899190000E+00  2.8728330000E+00  1.7625000000E+00
             -2.1987490000E+00  2.1987490000E+00 -1.7625000000E+00
             -2.8728330000E+00  1.1899190000E+00  3.5250000000E-01
             -2.1987490000E+00  2.1987490000E+00 -3.5250000000E-01
             -2.8728330000E+00  1.1899190000E+00  1.7625000000E+00
             -3.1094310000E+00 -2.6090450846E-32 -1.7625000000E+00
             -2.8728330000E+00 -1.1899190000E+00  3.5250000000E-01
             -3.1094310000E+00  0.0000000000E+00 -3.5250000000E-01
             -2.8728330000E+00 -1.1899190000E+00  1.7625000000E+00
             -2.1987490000E+00 -2.1987490000E+00 -1.7625000000E+00
             -1.1899190000E+00 -2.8728330000E+00  3.5250000000E-01
             -2.1987490000E+00 -2.1987490000E+00 -3.5250000000E-01
             -1.1899190000E+00 -2.8728330000E+00  1.7625000000E+00
             -1.0792199917E-16 -3.1094310000E+00 -1.7625000000E+00
              1.1899190000E+00 -2.8728330000E+00  3.5250000000E-01
             -2.1584399835E-17 -3.1094310000E+00 -3.5250000000E-01
              1.1899190000E+00 -2.8728330000E+00  1.7625000000E+00
              2.1987490000E+00 -2.1987490000E+00 -1.7625000000E+00
              2.8728330000E+00 -1.1899190000E+00  3.5250000000E-01
              2.1987490000E+00 -2.1987490000E+00 -3.5250000000E-01
              2.8728330000E+00 -1.1899190000E+00  1.7625000000E+00
              3.1094310000E+00 -2.6090450846E-32 -1.7625000000E+00
              2.8728330000E+00  1.1899190000E+00  3.5250000000E-01
              3.1094310000E+00  0.0000000000E+00 -3.5250000000E-01
              2.8728330000E+00  1.1899190000E+00  1.7625000000E+00
     xcart    4.1550334276E+00  4.1550334276E+00 -3.3306422953E+00
              2.2486210209E+00  5.4288675728E+00  6.6612845906E-01
              4.1550334276E+00  4.1550334276E+00 -6.6612845906E-01
              2.2486210209E+00  5.4288675728E+00  3.3306422953E+00
             -2.0394302130E-16  5.8759729946E+00 -3.3306422953E+00
             -2.2486210209E+00  5.4288675728E+00  6.6612845906E-01
             -4.0788604260E-17  5.8759729946E+00 -6.6612845906E-01
             -2.2486210209E+00  5.4288675728E+00  3.3306422953E+00
             -4.1550334276E+00  4.1550334276E+00 -3.3306422953E+00
             -5.4288675728E+00  2.2486210209E+00  6.6612845906E-01
             -4.1550334276E+00  4.1550334276E+00 -6.6612845906E-01
             -5.4288675728E+00  2.2486210209E+00  3.3306422953E+00
             -5.8759729946E+00 -4.9303806576E-32 -3.3306422953E+00
             -5.4288675728E+00 -2.2486210209E+00  6.6612845906E-01
             -5.8759729946E+00  0.0000000000E+00 -6.6612845906E-01
             -5.4288675728E+00 -2.2486210209E+00  3.3306422953E+00
             -4.1550334276E+00 -4.1550334276E+00 -3.3306422953E+00
             -2.2486210209E+00 -5.4288675728E+00  6.6612845906E-01
             -4.1550334276E+00 -4.1550334276E+00 -6.6612845906E-01
             -2.2486210209E+00 -5.4288675728E+00  3.3306422953E+00
             -2.0394302130E-16 -5.8759729946E+00 -3.3306422953E+00
              2.2486210209E+00 -5.4288675728E+00  6.6612845906E-01
             -4.0788604260E-17 -5.8759729946E+00 -6.6612845906E-01
              2.2486210209E+00 -5.4288675728E+00  3.3306422953E+00
              4.1550334276E+00 -4.1550334276E+00 -3.3306422953E+00
              5.4288675728E+00 -2.2486210209E+00  6.6612845906E-01
              4.1550334276E+00 -4.1550334276E+00 -6.6612845906E-01
              5.4288675728E+00 -2.2486210209E+00  3.3306422953E+00
              5.8759729946E+00 -4.9303806576E-32 -3.3306422953E+00
              5.4288675728E+00  2.2486210209E+00  6.6612845906E-01
              5.8759729946E+00  0.0000000000E+00 -6.6612845906E-01
              5.4288675728E+00  2.2486210209E+00  3.3306422953E+00
      xred    1.1560657757E-01  8.4629888469E-02 -3.5250000000E-01
              9.4951663530E-02  1.1057539373E-01  7.0500000000E-02
              1.1560657757E-01  8.4629888469E-02 -7.0500000000E-02
              9.4951663530E-02  1.1057539373E-01  3.5250000000E-01
              5.9841027496E-02  1.1968205499E-01 -3.5250000000E-01
              1.5623730196E-02  1.1057539373E-01  7.0500000000E-02
              5.9841027496E-02  1.1968205499E-01 -7.0500000000E-02
              1.5623730196E-02  1.1057539373E-01  3.5250000000E-01
             -3.0976689099E-02  8.4629888469E-02 -3.5250000000E-01
             -7.2861098168E-02  4.5800003664E-02  7.0500000000E-02
             -3.0976689099E-02  8.4629888469E-02 -7.0500000000E-02
                                                              221,1         49%
 ene: -8.15E-02  1.98E-02  4.07E-02  4.52E-02  4.65E-02  5.44E-02  5.67E-02  6.19E-02
 ene:  6.70E-02  6.89E-02  7.74E-02  8.30E-02
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =       4
     eigenvalues (hartree) for   68  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -8.4723E-01 -8.3575E-01 -8.3466E-01 -8.0072E-01 -7.9977E-01 -7.4710E-01
 -7.4619E-01 -6.7919E-01 -6.7731E-01 -6.5864E-01 -6.4959E-01 -6.4868E-01
 -6.2564E-01 -6.2274E-01 -6.1771E-01 -6.1656E-01 -5.9577E-01 -5.8503E-01
 -5.8346E-01 -5.5148E-01 -5.4970E-01 -5.3415E-01 -5.3208E-01 -5.1320E-01
 -5.1249E-01 -5.1176E-01 -5.0960E-01 -4.7388E-01 -4.7249E-01 -3.9555E-01
 -3.8941E-01 -3.8846E-01 -3.8291E-01 -3.7956E-01 -3.7057E-01 -3.6766E-01
 -3.6700E-01 -3.6201E-01 -3.4885E-01 -3.4706E-01 -3.0196E-01 -2.9401E-01
 -2.8664E-01 -2.8243E-01 -2.7874E-01 -2.7138E-01 -2.6102E-01 -2.4752E-01
 -2.4245E-01 -1.9347E-01 -1.6488E-01 -1.6006E-01 -1.5513E-01 -1.3919E-01
 -1.3268E-01 -1.2445E-01 -8.1481E-02  1.9804E-02  4.0731E-02  4.5232E-02
  4.6472E-02  5.4449E-02  5.6670E-02  6.1892E-02  6.7046E-02  6.8918E-02
  7.7359E-02  8.3025E-02

,Min el dens=  3.0843E-04 el/bohr^3 at reduced coord.  0.4792  0.4625  0.3750
,Max el dens=  3.1518E-01 el/bohr^3 at reduced coord.  0.9708  0.8875  0.0250
 ETOT  1  -153.89143674138    -1.539E+02 7.078E-02 1.970E+06 1.918E-01 1.918E-01
 scprqt: <Vxc>= -1.3027365E-01 hartree

 

Best.
                                                              



begin:vcard
fn:Dan Maftei
n:Maftei;Dan
org:"Alexandru Ioan Cuza" University;Department of Chemistry
adr:Nr. 11;;Bd. Carol 1, ;Iasi;;700506;Romania
email;internet:dan.maftei@chem.uaic.ro
title:Faculty of Chemistry
tel;work:+40232-201307
tel;fax:+40232-201313
tel;cell:+40740-272226
x-mozilla-html:FALSE
url:http://www.chem.uaic.ro/
version:2.1
end:vcard

Archive powered by MHonArc 2.6.16.

Top of Page