[Wien] Problem with DOS for Fe-Pd system

2010-04-22 Thread 潘登 
Could you give us the .qtlup/dn files? That is related with the .int file.
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100422/32b8aa8a/attachment.htm

[Wien] pure d-orbital component

2010-01-02 Thread 潘登 
Dear All,
   I was about to calculate the structure of space group Pnma.When
plotted the dos of d-orbital for each component such as dz2.Unfortunely, the
component was mixed up together,it is impossible to distinguish the t2g and
eg.So I am wondering is there an easy way to get the pure component of each
orbital.

   Thank all.

 Pan Deng
Nanjing University
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100102/a80c89ea/attachment.htm

[Wien] How to choose the space group

2009-12-14 Thread 潘登 
I used 10.174669 14.324850 10.068786 but it gave the error message.Then I
tried the 10 10 10.
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091214/8be75826/attachment.htm