[Pw_forum] vc-relax - Convergence Problems
Stefano de Gironcoli
degironc at sissa.it
Fri Aug 20 21:06:01 CEST 2010
so far so good... maybe it's only slow...
I don't recall now exactly how BFGS works but the fact that at each stem
it says
enthalpy_new < enthalpy_old
maybe means that it's going downhill without finding a minimum along the
line search and the step is limited by the trust_radius.
maybe you started very far from the minimum or there are rotations of
some rigid units involved ...
stefano
Andre Martinotto wrote:
> Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the values
> of the enthaply.
>
> Best regards,
> André Luis Martinotto
>
> Andre Martinotto
> Email: almartinotto at gmail.com
> Computing Department
> Universidade de Caxias do Sul
> Caxias do Sul - RS, Brazil
>
> enthalpy old = -1018.4377035275 Ry
> enthalpy new = -1018.4494900797 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4494900797 Ry
> enthalpy new = -1018.4568547798 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4568547798 Ry
> enthalpy new = -1018.4624673172 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4624673172 Ry
> enthalpy new = -1018.4675637420 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4675637420 Ry
> enthalpy new = -1018.4745374801 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4745374801 Ry
> enthalpy new = -1018.4787658712 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4787658712 Ry
> enthalpy new = -1018.4839453395 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4839453395 Ry
> enthalpy new = -1018.4906317150 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4906317150 Ry
> enthalpy new = -1018.4927767110 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4927767110 Ry
> enthalpy new = -1018.4939707446 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4939707446 Ry
> enthalpy new = -1018.4946012005 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4946012005 Ry
> enthalpy new = -1018.4951369286 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4951369286 Ry
> enthalpy new = -1018.4955690712 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4955690712 Ry
> enthalpy new = -1018.4961210855 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4961210855 Ry
> enthalpy new = -1018.4964627786 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4964627786 Ry
> enthalpy new = -1018.4971749436 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4971749436 Ry
> enthalpy new = -1018.4985789257 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4985789257 Ry
> enthalpy new = -1018.4996031008 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.4996031008 Ry
> enthalpy new = -1018.5008017865 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5008017865 Ry
> enthalpy new = -1018.5036232518 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5036232518 Ry
> enthalpy new = -1018.5070595112 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5070595112 Ry
> enthalpy new = -1018.5117630729 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5117630729 Ry
> enthalpy new = -1018.5170591719 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5170591719 Ry
> enthalpy new = -1018.5222913399 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5222913399 Ry
> enthalpy new = -1018.5282241124 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5282241124 Ry
> enthalpy new = -1018.5342597827 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5342597827 Ry
> enthalpy new = -1018.5406966898 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5406966898 Ry
> enthalpy new = -1018.5469217329 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5469217329 Ry
> enthalpy new = -1018.5530869862 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5530869862 Ry
> enthalpy new = -1018.5599277199 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5599277199 Ry
> enthalpy new = -1018.5668277117 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5668277117 Ry
> enthalpy new = -1018.5740583719 Ry
> CASE: enthalpy_new < enthalpy_old
> enthalpy old = -1018.5740583719 Ry
> enthalpy new = -1018.5816796313 Ry
>
> **
> On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:
>
>
>> 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
>>>>>
>>>>>
>>>>>
>>>>>
>> ------------------------------------------------------------------------
>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>>>
>>>>>
>>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>>
>>>>
>>>>
>>> ------------------------------------------------------------------------
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
More information about the users
mailing list