+++
Dear Wien2k user,
I was wondering why CPU usage in my machine oscillates around 200 in
lapw12, although, The OMP_NUM_THREADS equals to 1 in my .bashrc
(export OMP_NUM_THREADS=1)?
P.S.setenv USE_REMOTE 0 in the parallel_options.
I've debugged the problem with TEMP(S) and spin-orbit and found that the
spin-polarized calculation is actually ok, while the non-spinpolarized
one is missing half of the -(T*S) correction.
It concerns all run_lapw -so calculations with TEMP/TEMPS in
case.in2c.
The next wien2k release
Dear users
I done SO calculation for my complex compound without spin polarization.
The calculations are completed
I give the command
x lapw1c -so
then
x lapw2c -p -qtl -so
then edit the int file
and run the command
x tetra -so
it give the following error
InP5Bi5.energyso is empty
Please help
Dear All
I did calculation using both Spin Orbit Coupling and GGA+U. The calculation has
been completed but know I want to calculate the DOS, Band structure, Optical
properties. So please could you help me that how I have to give the commands
for calculating these properties.
For example for
Dear All
Sir hope you will be in good health, I did calculation using both Spin Orbit
Coupling and GGA+U. The calculation has been completed but know I want to
calculate the DOS, Band structure, Optical properties. So please could you help
me that how I have to give the commands for calculating
Dear Jinjan Ren
I think that your angle alpha should be definitely 90 degrees.
The space group No. 9 in w2web editor has two possible settings.
You find them if you specify 9_Bb in Lattice Type checkbox and click the
link Spacegroups from Bilbao Cryst Server just right from that checkbox.
Dear Tomas Kana:
Thanks for your suggestions. I will try it. But I have another
question. In the set up of the crystalline structure, I tried to
directly upload the crystalline file. see bellow:
Use cif2struct to convert a cif file:
(e.g. from the
OMP_NUM_THREADS is only for openmp, not for mkl (I assume you are
using the Intel mkl). If you really need to change this look at the
appropriate MKL variables (in the documentation) for whatever version
you have.
On Tue, Mar 11, 2014 at 5:10 AM, Salman Zarrini
salman.zarr...@tu-darmstadt.de
In case this is an MPI job, the problem could be related to CPU affinity.
We wad to deal with that while running MPI jobs under MVAPICH2. The
solution was
setenv MV2_ENABLE_AFFINITY 0
Oleg
On Tue, Mar 11, 2014 at 3:26 PM, Laurence Marks l-ma...@northwestern.edu
wrote:
OMP_NUM_THREADS is
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