[Wien] lstart error with PBEsol

Mohammed EL KHALIFI melkhali at univ-montp2.fr
Tue Apr 16 16:34:43 CEST 2013


Dear Wien2k users,

I am interested on the EFG calculations with different functional (to
compare) 
all calculations work well except for PBEsol. during initialization step
I'm facing the following error.

ERROR !!! nstop,iter,tets,test 362 4 9.999999974752427E-007
You have to change your atomic configuration in case.inst

i do not understand why  i have to change case.inst,  since, it's the same
as for
other functionals (PBE,WC..)

  someone has already encountered this kind of situations? 

Regards



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