[Wien] Error in Lapw0

Gurpreet Singh gurpreetsingh147 at rediffmail.com
Tue Mar 22 06:57:49 CET 2005


Dear users,
            I am using Wien2k_05.2 ifc8.1 mkl7.2 on Redhat Linux 9 
(Intel PIV processor with 512mb RAM).
I was having problems with Wien2k_05 which were solved by using 
the latest version of Wien2k_05 (ie .2). Then I was able to run a 
couple of jobs successfully. However on a subsequent run on 
another molecule, the second cycle had an error in Lapw0 and 
exited.   After that I was not able to run the jobs that had run 
successfully earlier also. They exit with the same error (Lapw0) 
after one cycle of the scf. After the initial successful runs, I 
have not been able to run anything else even at the gamma point.

I recompiled Wien2k_05.2 but I notice that the dates when most of 
the executable programs were modified/created does not change to 
the new date.

Any help will be appreciated.

Gurpreet
National Chemical Laboratory
Pune, India




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