Does anyone know how to combine Intel mkl with flang (aocc), pgfortran (or
other pg compilers) and absoft? I am doing compiler checks for the mixer,
and don't have the linking right. (I am reluctant to compile blas for each.)
Also, I am currently running ELPA_VERSION 2019.05.001. Has anyone seen
An eigenstate in the relativistic |j, l, s, m_j> basis can be
expanded in terms of the nonrelativistic |l, s, m_l, m_s> using
Clebsh-Gordan coefficients.
For more information see the following notes:
https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_15.pdf
Dear Krish,
Did you edit "*.inc" file for printing out S atom core-wavefunction?
Since you get M45 edges I guess you edited the file but just want to make sure.
Best,
Yongbin
From: Wien on behalf of KRISH
Sent: Wednesday, February 3, 2021 10:38 AM
To:
In addition, check other past posts in the WIEN2k mailing list archive
and other WIEN2k outputs to that of the error files, such as the
dayfile, as they might provide additional hints on what is causing the
error. For example, one of the posts that might help with parallel
calculation
Dear Prof. Peter Blaha and Yongbin,
I have already successfully calculated XMCD spectra for the U M45 edges.
I got into trouble for the S K-edge computation.
When I checked the case.symmat1up file I got NAN values. Here is the detail
of the file
*T K LEFTRIGHT
It is a bit hard to guess what could go wrong, since you are not telling
us how you parallelize (how your .machines file looks)
Since you say:
a) for smaller systems it works
b) sometimes it works
it could be a memory problem. Try to use less k-parallel processes and
while it is running,
have been trying to run SCF of ZnO with Mg. I have built ZnO supercell
and replace one Zn with Mg. after that, i have done initial calculation.
everything is fine and no error. when i go for SCF i am getting below error
. I checked several times my inputs, everything looks like fine, without
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