[Wien] Lapw1 stops

Arun Kr. Chatterjee aruna_c at vsnl.net
Sat Aug 15 18:11:13 CEST 2009


Dear All,
             I am working with wien2k for my calculation of a vanadium based compound . I have run the TiC test example and the agreement is good with the supplied result  I could form the case.struct and case.inst files. I have done the initialization successfully. Problem starts while running the SCF cycle  after successful run of the lapw0 the program stops during the lapw1 giving eorror message  The lapw1.error file looks like :
 'SELECT' - no energy limits found for  L=0
 'SELECT' -E-bottom  -8.18000
                 E-top   -200 .00000
Surprisingly the emin and emax are set to -7.0 and 1.5 respsctively.
I failed to pinpoint the error and solicit your help.

Arun
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