[Pw_forum] vc-relax - Convergence Problems

Andre Martinotto almartinotto at gmail.com
Fri Aug 20 19:47:18 CEST 2010


Dear Stefano,

Sorry.  I sent the wrong input file. The outputs correspond to the file
below.

Best regards,
André Luis Martinotto

Andre Martinotto
Email: almartinotto at gmail.com
Computing Department
Universidade de Caxias do Sul
Caxias do Sul - RS, Brazil

&CONTROL
                       title = CoSb3 ,
                 calculation = 'vc-relax',
                restart_mode = 'restart',
                  wf_collect = .true. ,
                      outdir = '/dados/almartin/est2_a' ,
                      wfcdir = '/dados/almartin/est2_a' ,
                  pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,
                      prefix = 'est1' ,
               etot_conv_thr = 1.0D-4 ,
               forc_conv_thr = 1.0D-3 ,
                     tstress = .true. ,
                     tprnfor = .true.
 /
 &SYSTEM
                       ibrav = 1,
                           A = 8.5012 ,
                         nat = 32,
                        ntyp = 2,
                     ecutwfc = 30. ,
                     ecutrho = 300 ,
                     input_dft = 'PBE' ,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'marzari-vanderbilt' ,
 /
 &ELECTRONS
                    conv_thr = 1.0D-9 ,
                 startingpot = 'atomic' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
               ion_positions = 'default' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
                       press = 0.D0 ,
              press_conv_thr = 0.2D0 ,
                 cell_factor = 1.5D0 ,
 /
ATOMIC_SPECIES
   Co   58.93300  Co.pbe-nd-rrkjus.UPF
   Sb  121.76000  Sb.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
Co      0.25    0.25    0.25    1 1 1
Co      0.75    0.75    0.25    1 1 1
Co      0.75    0.25    0.75    1 1 1
Co      0.25    0.75    0.75    1 1 1
Co      0.75    0.75    0.75    1 1 1
Co      0.25    0.25    0.75    1 1 1
Co      0.25    0.75    0.25    1 1 1
Co      0.75    0.25    0.25    1 1 1
Sb      0       0.6646  0.8421  1 1 1
Sb      0       0.3354  0.8421  1 1 1
Sb      0       0.6646  0.1579  1 1 1
Sb      0       0.3354  0.1579  1 1 1
Sb      0.8421  0       0.6646  1 1 1
Sb      0.6646  0.8421  0       1 1 1
Sb      0.8421  0       0.3354  1 1 1
Sb      0.3354  0.8421  0       1 1 1
Sb      0.1579  0       0.6646  1 1 1
Sb      0.6646  0.1579  0       1 1 1
Sb      0.1579  0       0.3354  1 1 1
Sb      0.  0.  0.       0 0 0
Sb      0.5     0.1646  0.3421  1 1 1
Sb      0.5     0.8354  0.3421  1 1 1
Sb      0.5     0.1646  0.6579  1 1 1
Sb      0.5     0.8354  0.6579  1 1 1
Sb      0.3421  0.5     0.1646  1 1 1
Sb      0.1646  0.3421  0.5     1 1 1
Sb      0.3421  0.5     0.8354  1 1 1
Sb      0.8354  0.3421  0.5     1 1 1
Sb      0.6579  0.5     0.1646  1 1 1
Sb      0.1646  0.6579  0.5     1 1 1
Sb      0.6579  0.5     0.8354  1 1 1
Sb      0.5  0.5  0.5     0 0 0
K_POINTS automatic
  8 8 8 0 0 0



On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> you ARE NOT making a vc-relaxation unless you specify
> calculation='vc-relax'
> stefano
>
> Andre Martinotto wrote:
> > Dear all,
> >
> > I'm trying to make a vc-relax optimization of a structure with vacancies,
> > but I'm having some problems for convergence. I have a problem with
> forces
> > convergence. Below the input file as are the force and stress results.
> >
> > Someone would have some suggestion to solve this problem?
> >
> > Thanks!
> >
> > Best regards,
> > André Luis Martinotto
> >
> > Andre Martinotto
> > Email: almartinotto at gmail.com
> > Computing Department
> > Universidade de Caxias do Sul
> > Caxias do Sul - RS, Brazil
> >
> >
> >
> >
> > /------------------------------------- input file
> > ---------------------------------------/
> >  &CONTROL
> >                        title = CoSb3 ,
> >                  calculation = 'relax',
> >                 restart_mode = 'restart',
> >                   wf_collect = .true. ,
> >                       outdir = '/dados/almartin/est2_a' ,
> >                       wfcdir = '/dados/almartin/est2_a' ,
> >                   pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,
> >                       prefix = 'est1' ,
> >                etot_conv_thr = 1.0D-4 ,
> >                forc_conv_thr = 1.0D-3 ,
> >                      tstress = .true. ,
> >                      tprnfor = .true.
> >  /
> >  &SYSTEM
> >                        ibrav = 1,
> >                            A = 8.5012 ,
> >                          nat = 32,
> >                         ntyp = 2,
> >                      ecutwfc = 30. ,
> >                      ecutrho = 300 ,
> >                      input_dft = 'PBE' ,
> >                  occupations = 'smearing' ,
> >                      degauss = 0.01 ,
> >                     smearing = 'marzari-vanderbilt' ,
> >  /
> >  &ELECTRONS
> >                     conv_thr = 1.0D-9 ,
> >                  startingpot = 'atomic' ,
> >                  startingwfc = 'atomic' ,
> >                  mixing_mode = 'plain' ,
> >                  mixing_beta = 0.7D0 ,
> >              diagonalization = 'david' ,
> >  /
> >  &IONS
> >                 ion_dynamics = 'bfgs' ,
> >                ion_positions = 'default' ,
> >  /
> > &CELL
> >                cell_dynamics = 'bfgs' ,
> >                        press = 0.D0 ,
> >               press_conv_thr = 0.2D0 ,
> >                  cell_factor = 1.5D0 ,
> >  /
> > ATOMIC_SPECIES
> >    Co   58.93300  Co.pbe-nd-rrkjus.UPF
> >    Sb  121.76000  Sb.pbe-rrkjus.UPF
> > ATOMIC_POSITIONS crystal
> > Co      0.25    0.25    0.25    1 1 1
> > Co      0.75    0.75    0.25    1 1 1
> > Co      0.75    0.25    0.75    1 1 1
> > Co      0.25    0.75    0.75    1 1 1
> > Co      0.75    0.75    0.75    1 1 1
> > Co      0.25    0.25    0.75    1 1 1
> > Co      0.25    0.75    0.25    1 1 1
> > Co      0.75    0.25    0.25    1 1 1
> > Sb      0       0.6646  0.8421  1 1 1
> > Sb      0       0.3354  0.8421  1 1 1
> > Sb      0       0.6646  0.1579  1 1 1
> > Sb      0       0.3354  0.1579  1 1 1
> > Sb      0.8421  0       0.6646  1 1 1
> > Sb      0.6646  0.8421  0       1 1 1
> > Sb      0.8421  0       0.3354  1 1 1
> > Sb      0.3354  0.8421  0       1 1 1
> > Sb      0.1579  0       0.6646  1 1 1
> > Sb      0.6646  0.1579  0       1 1 1
> > Sb      0.1579  0       0.3354  1 1 1
> > Sb      0.  0.  0.           0 0 0
> > Sb      0.5     0.1646  0.3421  1 1 1
> > Sb      0.5     0.8354  0.3421  1 1 1
> > Sb      0.5     0.1646  0.6579  1 1 1
> > Sb      0.5     0.8354  0.6579  1 1 1
> > Sb      0.3421  0.5     0.1646  1 1 1
> > Sb      0.1646  0.3421  0.5     1 1 1
> > Sb      0.3421  0.5     0.8354  1 1 1
> > Sb      0.8354  0.3421  0.5     1 1 1
> > Sb      0.6579  0.5     0.1646  1 1 1
> > Sb      0.1646  0.6579  0.5     1 1 1
> > Sb      0.6579  0.5     0.8354  1 1 1
> > Sb      0.5  0.5  0.5         0 0 0
> > K_POINTS automatic
> >   8 8 8 0 0 0
> >
> > /------------------------------------- stress results
> > --------------------------------------/
> >
> >     entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.77
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 9.48
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 11.91
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 4.78
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -6.89
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -2.65
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 1.31
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 5.44
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 2.47
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -2.82
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -1.30
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.08
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.71
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 1.11
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.70
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.16
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -0.77
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -1.30
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -1.45
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -1.23
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -0.56
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.39
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 1.24
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 1.92
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 2.18
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 2.16
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 1.82
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 1.35
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.75
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > 0.30
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -0.03
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -0.37
> >      entering subroutine stress ...
> >           total   stress  (Ry/bohr**3)                   (kbar)     P=
> > -0.72
> >
> > /------------------------------------- force results
> > --------------------------------------/
> >
> >      Total force =     0.072779     Total SCF correction =     0.000066
> >      Total force =     0.053372     Total SCF correction =     0.000053
> >      Total force =     0.044120     Total SCF correction =     0.000023
> >      Total force =     0.045980     Total SCF correction =     0.000024
> >      Total force =     0.049875     Total SCF correction =     0.000027
> >      Total force =     0.043061     Total SCF correction =     0.000055
> >      Total force =     0.033627     Total SCF correction =     0.000027
> >      Total force =     0.024939     Total SCF correction =     0.000032
> >      Total force =     0.022018     Total SCF correction =     0.000009
> >      Total force =     0.015573     Total SCF correction =     0.000049
> >      Total force =     0.013346     Total SCF correction =     0.000039
> >      Total force =     0.010870     Total SCF correction =     0.000017
> >      Total force =     0.010344     Total SCF correction =     0.000031
> >      Total force =     0.016943     Total SCF correction =     0.000021
> >      Total force =     0.015429     Total SCF correction =     0.000031
> >      Total force =     0.013450     Total SCF correction =     0.000013
> >      Total force =     0.015799     Total SCF correction =     0.000010
> >      Total force =     0.023243     Total SCF correction =     0.000032
> >      Total force =     0.028594     Total SCF correction =     0.000015
> >      Total force =     0.038065     Total SCF correction =     0.000030
> >      Total force =     0.044262     Total SCF correction =     0.000073
> >      Total force =     0.048789     Total SCF correction =     0.000054
> >      Total force =     0.053071     Total SCF correction =     0.000047
> >      Total force =     0.057755     Total SCF correction =     0.000030
> >      Total force =     0.061205     Total SCF correction =     0.000057
> >      Total force =     0.063732     Total SCF correction =     0.000055
> >      Total force =     0.065333     Total SCF correction =     0.000069
> >      Total force =     0.067697     Total SCF correction =     0.000029
> >      Total force =     0.071297     Total SCF correction =     0.000042
> >      Total force =     0.075401     Total SCF correction =     0.000020
> >      Total force =     0.080403     Total SCF correction =     0.000064
> >      Total force =     0.086012     Total SCF correction =     0.000030
> >      Total force =     0.091511     Total SCF correction =     0.000033
> >
> >
> > ------------------------------------------------------------------------
> >
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> >
>
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