which system? we are decent physicists/chemists, but very poor as psychics ;-) S.
On Nov 27, 2006, at 12:23 PM, Guoying Gao wrote: > Dear everyone, > When I did scf calculation with experimental parameters > (experimental pressure 80GPa), the output file gave P=164GPa, the bond > length is near equivalent to that of experiment, why so large diverge > in pressure? > Anyone who knows the reason is welcomed. Thanks in advance. > > gao > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20061127/bb5202e2/attachment.htm
