[Wien] plz help required

arqum hashmi arqumhashmi at yahoo.com
Mon Apr 9 09:41:47 CEST 2012


Dear wien 2k users ,

i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error.
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI - Error
0.084u 0.124s 0:00.32 62.5%	0+0k 0+0io 0pf+0w
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error

when i saw error files in lapw2.error file, this error message is printed there

 Error in LAPW2
'LAPW2' - can't open unit: 30 
'LAPW2' -        filename: GBG-2.energyso_1
i don't know how to solve this and why this error occurred.

Please guide me how to solve this. i will be very grateful to you.

Best Regards
Arqum Hashmi
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