[Pw_forum] vc-relax - Convergence Problems
Stefano de Gironcoli
degironc at sissa.it
Fri Aug 20 17:17:15 CEST 2010
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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