[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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