[Wien] Lapw1 stops

[Shahid rasul]

Dear Arun

Have you checked your case.ouputd file? Check the energy values there...
SHAHID RASUL
Doctoral Student
Department of Materials Engineering
Mob:+81-80-3435-1632
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2009/8/16 Arun Kr. Chatterjee <aruna_c at vsnl.net>:
> 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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