[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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