[Wien] Fwd: Problem when running LSDA + U

[swarup saha]

Dear Souraya,
                      When I check the file then case.dmatup and
case.dmatdnfile has no data and for
running LSDA + U this file is necessary. I checked also other posible way
but it is not creating . I run both serially and parallel way. But its not
working .
       Can you help me.

     Swarup





---------- Forwarded message ----------
From: Souraya GOUMRI-SAID <goumri-said at univ-paris12.fr>
Date: Jun 18, 2007 7:44 PM
Subject: [Wien] Problem when running LSDA + U
To: wien at zeus.theochem.tuwien.ac.at

Dear Saha,

I have examined you input files case.inorbc and case.indmc.  The intrduced
data about orbitals and atoms are correct.

You have two solutions :

1- Try in the bigining to use only case.inorb and case.indm ( without c)

2- If you still have the same pb, try to run you LDA+U calculation without -
p. Sometimes parallel running doesn't work with AFM and LDA+U calculations.


I hope it will hel you,

regards,
souraya,
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