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


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--0-1997243756-1086200477=:5763
Content-Type: text/html; charset=us-ascii

<DIV>Dear Siesta-1.3p developers,</DIV>
<DIV>&nbsp;</DIV>
<DIV>I am testing the spin polarized calculation by using FixSpin option. I always got the 
WARNING: Qtot and&nbsp;Tr[D*S] are not equal, in fact they are very different.&nbsp; 
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>&nbsp;</DIV>
<DIV>Best,</DIV>
<DIV>&nbsp;</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]

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