[Pw_forum] a simple question about the relax outfile

[xu yuehua]

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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