Dear Xin, There was a bug in 1.3 causing this problem. This bug was fixed some time ago. You can download the patches for this and other fixes to the 1.3 release in the Siesta web page (in Distribution/Patches).
Sincerely, Pablo Ordejon According to stargmoon:
--0-1997243756-1086200477=:5763 Content-Type: text/plain; charset=us-ascii Dear Siesta-1.3p developers, I am testing the spin polarized calculation by using FixSpin option. I always got the WARNING: Qtot and Tr[D*S] are not equal, in fact they are very different. However, with the same *.fdf and pseudopotential, I went back to version0.15, there are no such problems. Have you ever met this problem? Best, Xin --------------------------------- Do you Yahoo!? Friends. Fun. Try the all-new Yahoo! Messenger --0-1997243756-1086200477=:5763 Content-Type: text/html; charset=us-ascii <DIV>Dear Siesta-1.3p developers,</DIV> <DIV> </DIV> <DIV>I am testing the spin polarized calculation by using FixSpin option. I always got the WARNING: Qtot and Tr[D*S] are not equal, in fact they are very different. However, with the same *.fdf and pseudopotential, I went back to version0.15, there are no such problems. Have you ever met this problem?</DIV> <DIV> </DIV> <DIV>Best,</DIV> <DIV> </DIV> <DIV>Xin</DIV><p> <hr size=1><font face=arial size=-1>Do you Yahoo!?<br>Friends. Fun. <a href="http://messenger.yahoo.com/">Try the all-new Yahoo! Messenger</a> --0-1997243756-1086200477=:5763--
-- ---------------------------------------------------------------------------- Dr. Pablo Ordejon Institut de Ciencia de Materials de Barcelona - CSIC Campus de la U.A.B. 08193 Bellaterra, Barcelona (Spain) Phone: +34 93 5801853 Ext. 274 Fax: +34 93 5805729 Email: [EMAIL PROTECTED]