[Pw_forum] vc-relax - Convergence Problems

Andre Martinotto almartinotto at gmail.com
Fri Aug 20 22:29:33 CEST 2010


Dear Stefano,

Do you have any suggestion to accelerating the convergence?

Andre Martinotto
Email: almartinotto at gmail.com
Computing Department
Universidade de Caxias do Sul
Caxias do Sul - RS, Brazil






On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> 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
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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