[Pw_forum] a simple question about the relax outfile

[feng zhu]

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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