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
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:
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
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
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
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
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
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
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