Dear wien2k experts and users,
I am using wien2k version 14.2 on a queuing system (SGE), with intel
compiler 11.1, MPI libraries mpi/openmpi-1.6.3 and math libraries
fftw-3.3.4. With these options I install Wien2K without any compile time
error.
The purpose of my calculation is to find the stable
From a brief Google search this is an mpi error.
How did you compile, it is easy to use wrong blacs combinations.
Have you run simpler cases such as TiC first?
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Dear all,
I am very new to WIEN2k . I was doing a spin-orbit calculation for a
transition metal oxide compound by using WIEN2k_14.2. I followed the
procedure of spin-orbit calculation from manual. I had run spin-orbit
calculation followed by a simply spin-polarized calculation. But I got the
Thank You Prof Marks
But I also tried with -ec 0.0001 and left unchecked -cc as mentioned below:
Dear All wien2k users
I have selected the following parameters: 3% reduction, rkmax 7, lmax
10, kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file,
instgen_lapw - no spin
The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and
lapw1 difference is described in section 7.5 LAPW1 (generates
eigenvalues and eigenvectors) of the WIEN2k 14.2 usersguide on page 116
[ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
It is recommended to follow
An additional comment, in the post at:
https://arc.liv.ac.uk/pipermail/gridengine-users/2010-October/032729.html
You can see that they have the error of the form:
error: commlib error: got select error (Connection reset by peer)
error: executing task of job x failed: failed sending task to
Dear All
please help me how to solve this problem
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015
** check ERROR FILES!
Error in LAPW1
'SELECT' - no energy limits found for atom 12 L= 2
'SELECT' - E-bottom -3.02345 E-top -200.0
Error in LAPW1
'SELECT'
You do not have a problem! The charge convergence is very sensitive to
numerical issues, so using -cc 0.0001 demands a lot and is probably not a
good idea.
Until you understand Wien2k well, perhaps best to stay with defaults.
On Fri, Jul 10, 2015 at 10:48 AM, Dr. K. C. Bhamu kcbham...@gmail.com
You can read on the WIEN2k-FAQ: QTL-B page (link in the post at
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09989.html
) about what it means to have an E-top -200.0 (like in your error
message).
In order to diagnosis why it could not find E-TOP, you should look at
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