[Pw_forum] a simple question about the relax outfile
feng zhu
zhufengcc at gmail.com
Fri Nov 30 09:27:25 CET 2007
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
>
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>
--
------------------
Zhu feng
Department of Physics,
Anhui University, Hefei, China
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