No. Where do you read this
-eece is exact exchange correlated electrons, and is a local version of HF
for one type
of localized electrons (3d or f4). It is similar to LDA+U and very
cheap.
-hfis full Hartree-Fock, applicable to all kind of systems. But it is very
expensive
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
I tried your Before_Initialize.struct.
My nn complains 2 times, but finally makes all 17 atoms non-equivalent.
With this modified struct file, sgroup works fine and also symmetry works fine
There is no symmetry except identity, P1 symmetry).
Alternatively one can use your struct file and sgroup
/attachments/20120813/db364bad/attachment.htm
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
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