*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 structur
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 mailto:pblaha at
> theochem.tuw
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
> 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
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 assignm
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
>> "configur
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 recal
: Sunday, 12 August 2012 2:54 PM
Subject: [Wien] configure input file for TETRA
Dear Wien2k users
I'm using Wien2k_10.1 on windows XP.
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
ly
> Jameson Maibam
>
>*From:* Viktor Zano
> *To:* Wien2k mailing list
> *Sent:* Sunday, 12 August 2012 2:54 PM
> *Subject:* [Wien] configure input file for TETRA
>
> Dear Wien2k users
> I'm using Wien2k_10.1 on windows XP.
> I trying to re-calculate DOS for
Dear Wien2k users
I'm using Wien2k_10.1 on windows XP.
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
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