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 >
