[Pw_forum] Convergence on vc-relax
Sergei Lisenkov
proffess at yandex.ru
Mon Apr 26 13:08:50 CEST 2004
Dear PWscf users and authors,
I'm performing the variable-cell relaxation (vc-relax) after usual relaxation.
I look and see, that
....
atom 31 type 1 force = 0.00008441 0.00003489 0.00003534
atom 32 type 2 force = 0.00012384 -0.00012982 -0.00003111
atom 33 type 1 force = 0.00001294 -0.00016967 0.00006886
atom 34 type 1 force = -0.00001421 -0.00010447 -0.00002003
atom 35 type 2 force = -0.00014640 0.00000794 -0.00008082
atom 36 type 2 force = 0.00009507 -0.00001322 -0.00000765
atom 37 type 1 force = -0.00002926 -0.00004662 0.00004737
atom 38 type 1 force = 0.00007443 -0.00003407 0.00003993
atom 39 type 2 force = 0.00021791 -0.00002488 -0.00001346
atom 40 type 2 force = -0.00000974 -0.00003529 -0.00007173
atom 41 type 1 force = -0.00001142 -0.00001933 0.00005107
atom 42 type 2 force = -0.00018377 -0.00001689 0.00002445
atom 43 type 1 force = -0.00005966 0.00000411 0.00009872
atom 44 type 1 force = 0.00003508 -0.00001891 0.00011726
atom 45 type 2 force = -0.00002095 0.00009382 -0.00005525
atom 46 type 2 force = 0.00020613 0.00000553 -0.00013155
atom 47 type 1 force = -0.00006796 -0.00000820 0.00005802
atom 48 type 2 force = 0.00018790 0.00003364 -0.00004945
Total force = 0.000949 Total SCF correction = 0.007719
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -66.95
-0.00035456 -0.00000021 0.00000010 -52.16 -0.03 0.02
-0.00000021 -0.00050533 0.00000000 -0.03 -74.34 0.00
0.00000010 0.00000000 -0.00050542 0.02 0.00 -74.35
.....
What is threshold of vc-relax ?
Thanks,
Sergey
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