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, > > 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 > >>>> > >>>> > >>>> > >>> > ------------------------------------------------------------------------ > >>> > >>> 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