Yes. For the first case, you need to increase the nstep.
2007/11/30, xu yuehua <njuxuyuehua at gmail.com>: > > hi all : > i have a question about the out file of relax : > for example :sometimes :the end of file is like: > ......... > > convergence has been achieved > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = -0.00016739 0.00006788 0.00006825 > atom 2 type 1 force = 0.00000361 0.00001673 -0.00004580 > atom 3 type 1 force = 0.00007761 0.00005882 0.00004672 > atom 4 type 1 force = 0.00003052 0.00004707 0.00002272 > atom 5 type 1 force = 0.00001339 0.00015088 -0.00012165 > atom 6 type 1 force = -0.00010455 -0.00002068 - > 0.00010771 > atom 7 type 1 force = -0.00009487 -0.00001394 0.00006473 > atom 8 type 1 force = -0.00000214 -0.00007630 0.00001052 > atom 9 type 1 force = 0.00002701 0.00001038 0.00000479 > atom 10 type 1 force = 0.00008230 0.00004823 0.00012935 > atom 11 type 2 force = 0.00015243 -0.00016928 -0.00010298 > atom 12 type 2 force = -0.00004574 -0.00002796 > 0.00000972 > atom 13 type 2 force = 0.00003206 0.00001371 -0.00009648 > atom 14 type 2 force = 0.00000462 -0.00000415 0.00003920 > atom 15 type 2 force = - 0.00000887 -0.00010141 > 0.00007861 > > Total force = 0.000506 Total SCF correction = 0.000024 > > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= - > 0.60 > -0.00001045 -0.00000009 0.00000000 -1.54 -0.01 0.00 > -0.00000009 -0.00001053 -0.00000015 -0.01 - 1.55 -0.02 > 0.00000000 -0.00000015 0.00000867 0.00 -0.02 1.27 > > > The maximum number of steps has been reached. > > End of BFGS Geometry Optimization > > and sometimes the same part of the outfile: > > convergence has been achieved > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = 0.00000253 -0.00000639 -0.00002497 > atom 2 type 1 force = -0.00000977 0.00007654 0.00003837 > atom 3 type 1 force = 0.00001686 -0.00000393 - > 0.00003744 > atom 4 type 1 force = -0.00002517 -0.00008976 -0.00005193 > atom 5 type 1 force = 0.00002007 0.00000939 -0.00004732 > atom 6 type 1 force = 0.00007598 -0.00004787 -0.00003895 > atom 7 type 1 force = -0.00004187 -0.00005210 -0.00004987 > atom 8 type 1 force = 0.00007160 0.00002922 -0.00003445 > atom 9 type 1 force = - 0.00002615 -0.00003529 > 0.00005795 > atom 10 type 1 force = -0.00006129 0.00004927 0.00009998 > atom 11 type 2 force = -0.00005381 0.00007155 0.00007934 > atom 12 type 2 force = 0.00000162 0.00002190 -0.00004511 > atom 13 type 2 force = 0.00000934 -0.00002334 -0.00004641 > atom 14 type 2 force = 0.00003732 -0.00001936 0.00003124 > atom 15 type 2 force = - 0.00001727 0.00002015 > 0.00006958 > > Total force = 0.000311 Total SCF correction = 0.000021 > > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= - > 1.13 > -0.00001084 0.00000003 0.00000019 -1.59 0.01 0.03 > 0.00000003 -0.00001082 -0.00000037 0.01 -1.59 -0.05 > 0.00000019 -0.00000037 -0.00000140 0.03 -0.05 -0.21 > > > bfgs converged in 27 scf cycles and 24 bfgs steps > > End of BFGS Geometry Optimization > > Final energy = -172.2464671441 Ry > the red are different ,so i worried about the former is not > convergence,because i set the step is 50. > is that so ? > i need your help . > thank you > > -- > Xu Yuehua > physics Department of Nanjing university > China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ------------------ Zhu feng Department of Physics, Anhui University, Hefei, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071130/43596148/attachment.htm
