[Pw_forum] vc-relax - Convergence Problems

Andre Martinotto almartinotto at gmail.com
Sat Aug 21 15:32:46 CEST 2010


Dear Stefano and Duy Le,

I am doing a study about the self-insertion reaction in CoSb3 (A. C.
Kraemer, M. R. Gallas, J. A. H. da Jornada and C. A. Perottoni  Phys. Rev. B
75, 024105 (2007)).  This composite has an open structure (picture attached)
and in high pressures an atom of the framework (Sb atom) migrate to the
cavity, occupying the 2a site (center of cavity).

So, I'm trying to get the lowest-energy structure with the antimony atom
inserted into the 2a site and a vacancy in the framework  (metastable at 0
GPa). The first Sb atom was fixed to prevent that the structure return to
equilibrium structure (the original structure of Cosb3). The second Sb atom
fixed  corresponds the Sb atom at 2a site.

I've done tests for convergence for k-points and cutoff and getting the
equilibrium structure of CoSb3. But I'm struggling to get the second
structure optimized. The forces on fixed atoms are high during the process of
relaxation.

Thank you for the help and tips.

Best regards,
André Luis Martinotto

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 5:58 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> Andre Martinotto wrote:
> > Dear Stefano,
> >
> > Do you have any suggestion to accelerating the convergence?
> >
> >
> not really... my impression is that you started far from the equilibrium
> and the process is taking several iterations but for the time being it
> is relaxing w/o oscillating or having other troubles. so I would simply
> continue the relaxation.
> out of curiosity .... why do you fix TWO Sb atoms ? are 8 8 8 0 0 0
> k-points necessary for a 32-atom cell...
>
> As suggested by Duy Le, you could start optimizing internal coordinates
> and cell for a perfect crystal in the fundamental unit cell, which has
> only a few atoms per cell,  test convergence for k-points and cutoff
> there and only in a second moment build  a super-cell (reducing the
> k-points accordingly) where to  introduce a vacancy.
>
> stefano
>
>
> > 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
> >>
> >>
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > 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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