[Wien] [Wien2k] [Wien2k users] Format in .in1 file
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Mon Dec 7 14:34:34 CET 2009
Dear Wien2k users,
[SuddhasattwaGhosh]
The case.in1 file that is generated has a variable called "R-mt*K-max"
In case, the default is found out to be 7.00 and we would like to change it
to 8, then should it be changed as 8.00 or 8.0?
Since if we change the file, then it gives the error in dstart that mentions
"Cannot read file unit 15"
What if we have to change it to 10?
Secondly, if we change the cut-off energy from -6.0 Ry to -4.5 Ry, then does
it mean that we include the core -electrons as well.
I hope I am right?
Please suggest
Suddhasattwa Ghosh
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