[Pw_forum] vc-relax - Convergence Problems
Andre Martinotto
almartinotto at gmail.com
Fri Aug 20 16:28:29 CEST 2010
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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