[Pw_forum] can the results of relax calculation be accepted?

xu yuehua njuxuyuehua at gmail.com
Fri Oct 17 15:40:55 CEST 2008


hi all here :
 i am doing the relax job ,and the final force and stress is below:
i think the force is OK, but i am wondering the stress, is it OK ? please
give me some hints about the stress!
i will be appreciated
    atom   1 type  1   force =     0.00007018    0.00002245    0.00006498
     atom   2 type  1   force =     0.00005086   -0.00008932   -0.00000841
     atom   3 type  1   force =    -0.00007008    0.00002623   -0.00000841
     atom   4 type  1   force =    -0.00006425    0.00004599    0.00003014
     atom   5 type  1   force =    -0.00002315    0.00000809   -0.00001995
     atom   6 type  1   force =    -0.00003537   -0.00001800    0.00000374
     atom   7 type  1   force =     0.00005869    0.00001524    0.00000622
     atom   8 type  1   force =    -0.00000484   -0.00004491   -0.00000012
     atom   9 type  1   force =    -0.00001452    0.00004794   -0.00006021
     atom  10 type  1   force =     0.00003603   -0.00000450    0.00000211
     atom  11 type  1   force =     0.00002750    0.00001320   -0.00005575
     atom  12 type  1   force =    -0.00002557    0.00001401    0.00001566
     atom  13 type  1   force =     0.00009605   -0.00002151    0.00005370
     atom  14 type  1   force =     0.00003301   -0.00007073   -0.00003975
     atom  15 type  2   force =     0.00000298    0.00000041   -0.00001313
     atom  16 type  2   force =    -0.00005178   -0.00000168   -0.00001090
     atom  17 type  2   force =    -0.00000155    0.00001193    0.00002975
     atom  18 type  2   force =    -0.00001487    0.00000621    0.00001093
     atom  19 type  2   force =    -0.00001029    0.00000516   -0.00004670
     atom  20 type  2   force =     0.00002293   -0.00000863    0.00000876
     atom  21 type  2   force =    -0.00008195    0.00004243    0.00003734

     Total force =     0.000303     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=
-0.32
  -0.00000304  -0.00000004   0.00000024         -0.45     -0.01      0.04
  -0.00000004  -0.00000332   0.00000004         -0.01     -0.49      0.01
   0.00000024   0.00000004  -0.00000020          0.04      0.01     -0.03


-- 
Xu Yuehua
physics Department of Nanjing university
China
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