[Wien] case.epsilon from imposed case.joint with kram routine

2013-03-07 Thread abdel Mar..
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

[Wien] case.epsilon from imposed case.joint with kram routine

2013-03-07 Thread Gavin Abo
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

[Wien] case.epsilon from imposed case.joint with kram routine

2013-03-07 Thread abdel Mar..
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

[Wien] case.epsilon from imposed case.joint with kram routine

2013-03-06 Thread abdel Mar..
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

[Wien] case.epsilon from imposed case.joint with kram routine

2013-03-06 Thread Gavin Abo
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