[Pw_forum] still wrong stress in CP - update

Konstantin Kudin konstantin_kudin at yahoo.com
Wed Apr 26 05:34:42 CEST 2006


 OK, I went through some of the older CVS versions of CP with an H2O
that had ultra-soft potentials.

 The stress appears to be correct in the CP version from Feb. 11, 2003
(V1), I base this conclusion on a loose comparison with recent PW
results.

 The other version I tried is from Apr. 3, 2004 (V2), and there the
stress is different. This version appears to get the same results as
the recent CVS.

 Comparing the components of the stress from V1 and V2 I get the main
differences in de(ps). The difference is in the 3rd significant digit,
and seems to come from drhotmp. This is the main contribution to the
differences in de(tot).

 Kostya

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