[Wien] trouble error in scf

jack lory rezashid at yahoo.com
Sat Jun 30 09:40:58 CEST 2007


Dear all users:
 
I simulate MoS2 cluster with spin-polarized calculations.(atom per cell=26 , k-point=200 , GGA PW91, RMT*KMAX=7)
I have trouble error after initialization since i begin SCF run.
 
PGFIO-F-231/formatted read/unit=8/error on data conversion.
 File name = superedgevacancy.clmsum    formatted, sequential access   record = 127614
 In source file lapw0.F, at line number 396  
 
Please give me your experiences.
 
Regards.
R.Shidpoor


 
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