[Wien] Wien2k 12

2012-07-25 Thread Jameson Maibam
/pipermail/wien/attachments/20120725/95ae2966/attachment.html

[Wien] EFG contributions (valence/lattice) in WIEN2K

2012-07-25 Thread Dimitri Bogdanovski
Dear WIEN community, I have a problem calculating the lattice/valence contributions of the electric field gradient. According to a short guide by Katrin Koch and Stefaan Cottenier, a normal initialization of the calculation and a SCF cycle is to be performed (no problems so far). The output

[Wien] EFG contributions (valence/lattice) in WIEN2K

2012-07-25 Thread Stefaan Cottenier
It looks like you ran your regular scf-cycle with k-point parallelization. In that case, also the subsequent lapw2 run should be done in parallel (x lapw2 -p , and including all other options of lapw2 as in the regular run : do 'grep lapw2 :log' to see what these other options were).

[Wien] Wien2k 12

2012-07-25 Thread Peter Blaha
It has an expand_lapw.gz which is unzipped by gunzip *.gz Am 25.07.2012 11:16, schrieb Jameson Maibam: Dear Prof Blaha, the new upgraded WIEN2k 12 does not have the executable file (expand_lapw). Is it replaced by another name. Yours sincerely Jameson Maibam Assam University

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-25 Thread Saeid Jalali
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[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-25 Thread Saeid Jalali
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[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-25 Thread Laurence Marks
It is in the userguide/release notes On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali s_jalali_a at yahoo.com wrote: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali

[Wien] WIEN2k 12 fft_modules

2012-07-25 Thread Gavin Abo
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