On Monday, January 09, 2012 16:25:41 Paolo Giannozzi wrote: > may I suggest experiment instead of theory?
Sure ! > replace the above check > with a weaker one > > IF ( lbfgs .OR. lmovecell ) CALL errore( 'iosys', & > 'constraints only with fixed-cell dynamics', 1 ) > > and please report if it works or not. It works (patch attached for convenience). And with xcrysden animation, at first sight the constraints seem fulfilled, thank you ! Should I file a bug report ? And thank you also for the additional explanations. Best regards, Jean-Roch Huntzinger -- L2C/SMC UMR 5221 - Universit? Montpellier 2, CNRS case courrier 074 34095 Montpellier cedex 5 tel: 04 67 14 41 38 fax: 04 67 14 37 60 -------------- next part -------------- A non-text attachment was scrubbed... Name: verlet_input.f90.patch Type: text/x-patch Size: 497 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120109/40f7190c/attachment.bin
