List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Wed, 6 Mar 2013 10:20:49 -0700
From: gs...@crimson.ua.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] case.epsilon from imposed case.joint with kram routine
case.joint has a specific format. You
did not respect
Date: Wed, 6 Mar 2013 10:20:49 -0700
From: gsabo at crimson.ua.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] case.epsilon from imposed case.joint with kram routine
case.joint has a specific format. You did not respect that format.
For example, x kram expects to read
thank you again Gavin, i resolved the problem as the following :
-create a case.joint by a normal x joint
-modification of case.joint with wanted values ( energies and k values )
-execute a small program fortran to formate modified case.joint respecting
kram.f read format
Dear Wien2k Users,
as indicated in the UG, to calculate case.epsilon we must have case.joint,
case.inkram and kram.def files.
Now if I replace the case.joint (containing Im epsilon) by another file (
containing k values ) respecting the original file.
I am able in principle, to
case.joint has a specific format. You did not respect that format.
For example, x kram expects to read NCOL (number of columns) and VOL
(volume) in the first line of case.joint, which I believe are both real
numbers. Check the case.joint created by the standard technique, it
should look
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