1. You have 32 atoms: seems like you don't have any vacancy in the system (forgive me if I am wrong) 2. You should have more significant numbers for coordinates of Sb. 3. Before doing a vc-relax with impurities, I would start with optimizing structure first.
Hope those help! -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Aug 20, 2010 at 4:29 PM, Andre Martinotto <almartinotto at gmail.com> wrote: > 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 >> >>>> >> >>>> >> >>>> >> >>> >> >>> ------------------------------------------------------------------------ >> >>> >> >>> _______________________________________________ >> >>> 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 > >
