[Wien] charge disproportionation

2011-09-08 Thread Yundi Quan
Hi, All, How can I prove or disprove charge disproportionation by using WIEN2k? Is it enough to compare the radial charge density plot? Yundi -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110

[Wien] ciftbx error: test.cif data_Wien2k_Data line : 22 (New Version of Wien2k)

2011-09-08 Thread Maurits W. Haverkort
gt; > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/89138dfb/attachment.htm>

[Wien] band structure

2011-09-08 Thread Lukasz Plucinski
Dear Wien2k experts, I am running spin-polarized case, with pre-compiled binaries in single-CPU mode on older double-CPU Linux machine. I need calculate band structure on the mesh of k-points for Fermi/constant-energy surface cut simulations. Due to large number of k-points the calculation t

[Wien] FS of a slab

2011-09-08 Thread Artamonov Oleg
Dear P.Blaha, Thank you for suggestions. The "backfolding" idea is clear. One needs to retrieve the original k-point in the extended-zone scheme. It is not so clear in the concept of "Bloch functions". Let?s consider the simplified problem and increase the unit cell size in z-direction by addin

[Wien] Input of structure of random alloy in Wien2k

2011-09-08 Thread Ghosh SUDDHASATTWA
: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/21ae1d5c/attachment.htm>

[Wien] BoltzTraP - case.intrans

2011-09-08 Thread Malgorzata Bukala
.at/pipermail/wien/attachments/20110908/81bfa468/attachment.htm>

[Wien] issue with doing structure minimization on MacPro workstation

2011-09-08 Thread Gilles Hug
I agree too that names should be distinct and I didn't meant that it should not be the case. But history has passed and changing the names of files today yields back-compatibility problems. In addition, only Wien2k people can decide it. Alternatively, reformating a disk of a Mac computer is not a

[Wien] x xspec runtime error

2011-09-08 Thread Gavin Abo
OS(i,2),DOS(i,3) > ENDIF >goto 1 > 2CONTINUE > :Line 180 > > Thanks, > > Gavin > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/f7704ce2/attachment.htm>

[Wien] Input of structure of random alloy in Wien2k

2011-09-08 Thread Gregory Pomrehn
* ** > > ** ** > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/00174bfa/attachment.htm>

[Wien] issue with doing structure minimization on MacPro workstation

2011-09-08 Thread Gilles Hug
Hi, Actually, you can re-format your hard disk using extended-format. Then the Mac will comply with Unix format. It is a bit of work but it is still a good idea to do so anyway if you mix with Unix stuff and share nfs mounting or whatsoever. The drawback is that file names will no more be compat

[Wien] ciftbx error: test.cif data_Wien2k_Data line : 22 (New Version of Wien2k)

2011-09-08 Thread Laurence Marks
cif2struct is very strict with interpretation of cif files, much more so than most other codes. Please look at line 22 of the cif file. I suspect that your original struct file did not have the symmetry elements in it in which case you will get an empty loop, something like loop_ _symmetry_equiv_

[Wien] ciftbx error: test.cif data_Wien2k_Data line : 22 (New Version of Wien2k)

2011-09-08 Thread Ghosh SUDDHASATTWA
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[Wien] issue with doing structure minimization on MacPro workstation

2011-09-08 Thread Gerhard Fecher
I agree with Robert: "It is better to have names that are clearly distinct." and this is rather independent what operation system one uses and obviously a better idea than to re-format hard disks. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and An

[Wien] valency

2011-09-08 Thread Peter Blaha
You cannot use the integrated charge inside an atomic sphere to estimate ionicity. You may use Bades analysis (program aim) for charge integration. Check the mailing list archive for previous postings. Am 08.09.2011 02:33, schrieb Yundi Quan: > Hi, All, > When I was doing calculation, I found t

[Wien] x xspec runtime error

2011-09-08 Thread Gerhard Fecher
I guess a construct like i = 0 DO WHILE (.NOT. EOF(32)) i = i + 1 IF (LC.EQ.0) then READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF END DO would be better readable than the CONTIN

[Wien] Input of structure of random alloy in Wien2k

2011-09-08 Thread Yundi Quan
ful. > > Regards > > Suddhasattwa > > ** ** > > ** ** > > ** ** > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/b666a752/attachment.htm>