[Wien] Wavefunction vs pressure

[fatemeh.mirjani]

if you search in mailing list you can find the necessary changes which you should use in SRC_lapw2/L2main.F in order to extract the required coefficients for the WFs in case.almblm & case.radwf files.


All the best,
Fatemeh
----- Original Message -----
From: "Tarik Ouahrani" <tarik_ouahrani at hotmail.com>
To: "wien2k mailing" <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, November 23, 2008 9:03:31 AM (GMT+0100) Europe/Berlin
Subject: [Wien] Wavefunction vs pressure


Dear wie2k user
I want to analyze wave function to the SCF calculus of my compound  vs presses, for that I
would like to know which output  file must be used, will I take the complete function e.g (interstitial and spherical) or separately. 

Best regards 




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|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
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