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

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[Wien] valency

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

[Wien] Input of structure of random alloy in Wien2k

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[Wien] issue with doing structure minimization on MacPro workstation

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

[Wien] Input of structure of random alloy in Wien2k

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[Wien] issue with doing structure minimization on MacPro workstation

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

[Wien] FS of a slab

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 adding

[Wien] BoltzTraP - case.intrans

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[Wien] band structure

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

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

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_

[Wien] x xspec runtime error

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[Wien] charge disproportionation

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/20110908