[Wien] configure input file for TETRA

2012-08-20 Thread Viktor Zano
*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

[Wien] configure input file for TETRA

2012-08-20 Thread Peter Blaha
> *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

[Wien] configure input file for TETRA

2012-08-13 Thread Peter Blaha
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

[Wien] configure input file for TETRA

2012-08-13 Thread 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 > 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

[Wien] configure input file for TETRA

2012-08-13 Thread 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 3.11.2 !!! 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

[Wien] configure input file for TETRA

2012-08-13 Thread Gavin Abo
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

[Wien] configure input file for TETRA

2012-08-12 Thread 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" 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

[Wien] configure input file for TETRA

2012-08-12 Thread Jameson Maibam
: 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

[Wien] configure input file for TETRA

2012-08-12 Thread Viktor Zano
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

[Wien] configure input file for TETRA

2012-08-12 Thread Viktor Zano
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