[Wien] WIEN2k 12 fft_modules

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[Wien] Such a vast difference in two values of K’ for the same case.

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[Wien] xcrysden large multipler k-points

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[Wien] infrared/Raman spectra...

thanks Prof. Peter Blah On Sun, Jul 29, 2012 at 1:16 PM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: IR and Raman means first: phonon calculations (Gamma only). This can be done either by creating the corresponding displacements by hand and also setup/diagonalize the dynamical

[Wien] Error while parallel run

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[Wien] Error while parallel run

First: If you are unexperienced in computing, why would you use mpi at all. Try the k-point parallel version first. .machines: 1:arya 1:arya 1:arya no lapw0 line !! Am 30.07.2012 08:58, schrieb alpa dashora: Dear Wien2k Users, Mr. Abo and Prof. Blaha, I have edited my .machines file

[Wien] Fwd: Error while parallel run

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[Wien] Fwd: Error while parallel run

No. For large cells you have to learn how to configure and use mpi correctly. Am 30.07.2012 09:21, schrieb alpa dashora: Dear Prof. Blaha, As per your suggestion, I am able to run the k-point parallel calculation. But in case of large systems, about 100 atoms, can I use this technique (with

[Wien] How to print QTLs for f subshell

When you change ISPLIT by hand in case.struct, be sure to keep the numbers in the correct column ! Alternative: Use the qtl program to generate case.qtl for the f-orbitals. Am 28.07.2012 02:50, schrieb Jonathan Solomon: To WIEN2k users and developers: I would like to print QTLs for all

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[Wien] Such a vast difference in two values of K’ for the same case.

I would not bother too much about B', but B is changing by 20 %, which is too much. You have to analyse your data to find out where your error is. Maybe in one set of calculations you have not got the optimized c/a ratio (and corresponding energy) for each volume ??? PS: 5 points are probably

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[Wien] WIEN2k 12 fft_modules symmetry

Yes, I can confirm that the missing real*8 in pimach is a bug, even when it does not show up in optimized compilations. One should insert IMPLICIT REAL*8 (A-H,O-Z) in function pimach (bottom of SRC_lapw0/fftpack_helpers.f file). As L.Marks already pointed out, the kurki.f problem is not really

[Wien] New update to SKEAF extremal area program

Dear WIEN2k users, This is an update to let you know that a new version (v1.3.0 r149) of the SKEAF extremal area code for extracting quantum oscillation information from calculated Fermi surfaces has been released. The new version contains several important improvements and bug fixes (see the