*Although is sounds very reasonball, I tried with another browser (Chrome)
and still have that problem!!!*
*I didn't a real full answer, this is from the manual:*
*case.qtl Contains eigenvalues and corresponding partial charges (bandwise)
in a form suitable for tetra and band structure plots with
*Although is sounds very reasonball, I tried with another browser (Chrome)
and still have that problem!!!*
*I didn't a real full answer, this is from the manual:*
*case.qtl Contains eigenvalues and corresponding partial charges (bandwise)
in a form suitable for tetra and band structure
Instead of writing 5 times to the mailing list (over the weekend) you should
read the UG and
calculate the DOS using the w2web interface:
check 3.11.2 !!!
Check 8.1.3:
jcol specifies the column to be used in the respective QTL-file. 1 means total,
2 . . . s, 3 . . . p, . . . The further
There are Seven *f* orbitals ,
I couldn't find them in the possible values of ISPLIT set in case.struct
Victor
2012/8/13 Peter Blaha pblaha at theochem.tuwien.ac.at
Instead of writing 5 times to the mailing list (over the weekend) you
should read the UG and
calculate the DOS using the
Only the program qtl can produce splitted partial f-charges. See UG
Am 13.08.2012 12:58, schrieb Viktor Zano:
There are Seven /f/ orbitals ,
I couldn't find them in the possible values of ISPLIT set in case.struct
Victor
2012/8/13 Peter Blaha pblaha at theochem.tuwien.ac.at
Maybe you need to apply the patch to Wien2k 10.1:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016673.html
Am 12.08.2012 21:16, schrieb Viktor Zano:
Dear Wien2k users
I'm using Wien2k_10.1.
I trying to re-calculate DOS for a structure and it seems that the
configure *.int
Dear Wien2k users
I'm using Wien2k_10.1.
I trying to re-calculate DOS for a structure and it seems that the
configure *.int button doesn't work, meaning that I can't have a command
line to choose the right DOS-cases (orbitals). In fact I got a message
configure_int needs input.
I tried to
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