[Pw_forum] Convergence with vc-relax
Sergey Lisenkov
proffess at yandex.ru
Mon Oct 17 21:21:06 CEST 2005
Dear PWscf users,
I have a question regarding convergence criteria during vc-relaxation. At my last iteration (not finished yet) I have:
Total force = 0.000324 Total SCF correction = 0.000008
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -0.15
0.00000113 -0.00000182 -0.00000043 0.17 -0.27 -0.06
-0.00000182 -0.00000232 0.00000001 -0.27 -0.34 0.00
-0.00000043 0.00000001 -0.00000192 -0.06 0.00 -0.28
Entering Dynamics; it = 514 time = 1.86219 pico-seconds
AFAIK, convergence criteria for stresses should be 0.5, which was already reached. Am I wrong? What is then criteria for VC-relax? PW's version is 2.1.4
Thanks a lot,
Best wishes,
Sergey
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