[Pw_forum] vc-relax - Convergence Problems
Stefano de Gironcoli
degironc at sissa.it
Fri Aug 20 19:53:53 CEST 2010
is the enthalpy decreasing during the relaxation ?
stefano
Andre Martinotto wrote:
> 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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