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, >>> Andr? 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, >>>>> Andr? 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, >>>>>>> Andr? 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 >
