[Wien] Empty case.outputd

abdel Mar.. abdel3a000 at hotmail.fr
Wed Jun 5 11:05:53 CEST 2013


Dear Wien 2k users
i'm doing calculation for Al2SiO7H4 structure, with 120  indep. atomic positions (336 in all the cell)
 space group P2/3 (monoclinic beta = 76), with  automatically Generated RMT

RMT(Si )= 1.42
RMT(O) = 0.88
RMT(H)= 0.48
RMT(Al) = 1.39

Rkmax = 3
Gmax = 20

1k point 

initialisation fails at the dstart routine

>   dstart      (09:40:48) DSTART - Error
0.000u 0.007s 0:01.65 0.0%      0+0k 0+0io 8pf+0w

-----> check in  case.outputd  if gmax > gmin, normalization
cp: cannot stat `case.clmsum': No such file or directory
-----> do you want to perform a spinpolarized calculation ? (n/y)

lse
5 09:40 dstart.error

 'DSTART' - can't open unit: 15
 'DSTART' -        filename: case.in2c
 'DSTART' -          status: old          form: formatted

i tried with ROOT, GAUSS ....without success

What should i do?

regards

 		 	   		  
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