[Wien] question about dielectric tensor

YOu can find the lattice definitions in the UG (struct file description) or check SRC_nn/dirlat.f for the definition of the lattices. mlalic at oi.com.br schrieb: > Dear WIEN2k users, > I am calculating optical properties of alpha-spodumene with monoclinic > structure (space group C2/c no. 15

[Wien] bandstructure calculation

Thank you very much for your clear analysis of the problem. Since I do not have the Linux version installed myself, I cannot test it, but I've changed all"tail +N" statements in our scripts to tail --lines=+2 which hopefully works also on your Linux version. Regards Masao ARAI schrieb:

[Wien] Subscript out of range warning

atest is used in run_lapw to find out whether a certain atom has forces or not. It might point to another incompatibility of Linux/csh/tcsh versions, which I cannot test. If you are somehow familiar with Linux, you may edit $WIENROOT/run_lapw search for "atest": set atest=`head -$ites

[Wien] Optical calculation on the case without spin-orbit -2

You said, you edit case.in2c This means, you have a complex case (without inversion) !!?? Then you must execute x lapw2 -qtl -p -c x optic -p -c Furthermore, if in one program an error occurs while reading a file (case.joint in your case), check this file in an editor. Do you see meaning

[Wien] wien2k, gotoblas and multi threads

The program lapw1 spends a large fraction in BLAS-routines, thus it can benefit from multithreading of GOTOLIBS (or MKL). Setting the variables you mentioned to 2 (or 4) you should see a speedup. The improvement may depend on many factors but it will be at most about 50%. Another possibility to

[Wien] I need theta(Gi-Gj) [the FFT of the step-function at the interstitial region] to calculate the overlap matrix which I mentioned in my previous email. M_mn interstitial(k1, k2)=

This will be an exception, since normally I will NOT answer to people, who post the same question 10 times or more to the mailing list AND my private email, while I'm 3 weeks abroad. (your supervisor "saved" you). Apparently, you have looked into previous mails and yes, the required routines ar

[Wien] Problems in Mixer

Has this problem be solved ? Make sure you remove any case.dmat*old file (which may contain wrong numbers) before restarting again. Also make sure to use the most recent version of WIEN2k! rup_swarup at yahoo.com schrieb: > Dear Wien2k Users > > I am a very new user of Wien2k. I was trying to

[Wien] wien2k, gotoblas and multi threads

Peter, thanks for the response. I'm getting small speedup from multithreading in libgoto. Here are timings from the wien2k serial benchmark: OMP_NUM_THREADS=1: 195.463u 0.307s 3:15.80 99.9%0+0k 0+33264io 0pf+0w OMP_NUM_THREADS=2: 199.565u 0.569s 2:57.40 112.8% 0+0k 0+33264io 0pf+0w