atomic relaxation is allowed in any directions. when some components of the forces vanish exactly, this occurs because of symmetry reasons. SB
On Mar 26, 2008, at 7:14 PM, Jun Dai wrote: > Dear PWSCF users, > i found the forces acting on atoms in the output of the relax > examples in > cvs-version(~/espresso4.0cvs/tests/relax2.out for example) go as > follows: > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = 0.00000000 0.00000000 > 0.01010485 > atom 2 type 1 force = 0.00000000 0.00000000 > -0.00112292 > atom 3 type 1 force = 0.00000000 0.00000000 > 0.00257324 > atom 4 type 1 force = 0.00000000 0.00000000 > 0.00000000 > atom 5 type 1 force = 0.00000000 0.00000000 > -0.00257324 > atom 6 type 1 force = 0.00000000 0.00000000 > 0.00112292 > atom 7 type 1 force = 0.00000000 0.00000000 > -0.01010485 > > only forces on z-direction are there, i think maybe relax atoms in > all directions > is more reasonable, is this situation a particular one or a common > one? > > > > > ------------------------------ > Best regards, > Jun Dai > > ============================================================= > J. Dai > Ph.D. Candidate, > Hefei National Laboratory For Physical Sciences at the Microscale, > University of Science and Technology of China, > Hefei, Anhui, 230026, > People's Republic of China > Tel.: 86-551-3606428 > Fax.: 86-551-3602969 > E-mail: jdai3 at mail.ustc.edu.cn > ============================================================= > _______________________________________________ > 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: http://www.democritos.it/pipermail/pw_forum/attachments/20080326/01a80837/attachment.htm
