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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