I have checked that case.vsp/vns are up-to-date. I guess lawp0_mpi runs
properly.
I compiled the source codes with ifort and please find the following for
the linking options:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad
No !!! (Can use it only if you are using intelmpi).
I'm not sure (and it may even depend on the compiler version) which
mpi-versions are supported by intel. But maybe try the simplest version
-lmkl_blacs_lp64
Am 04.05.2015 um 08:03 schrieb lung Fermin:
Is it ok to use
Dear all,
Maybe someone can help me with this problem I seems to have with the
command qrsh.
I'am not sure what it is going on with some wien2k calculations in one
node of 64 cpus of my cluster. The problem is related with the process
of coping *.def* files to my working directory when
It seems to be some low symmetry case ?
WIEN2k determines directions and finds correctly, that the direction
changes (drawing a line). On the other hand, it calculates the distance
between points, and if this distance suddenly increases a lot (as in
your case), it thinks there should be an
Hello,
This is an elaboration on an unresolved problem with I am having with rxes
calculations. I have asked about this a little bit in a previous post, but the
problem has persisted. Any help that can be provided will be greatly
appreciated.
I am running wien2k version 13.1. I am trying to
I hope my five cent might be usefull:
If you do have magnetic moments, be they ferro-, ferri-, or
antiferromagnetic, or induced by an external field, the results can
depend on the orientation of the moments. In addition, keep in mind that
the various magnetic moments one likes to think of may
Hi Peter,
Thank you very much for the suggestions!
Yes, it's a low symmetry case (a monoclinic system). The k-mesh was
actually produced by a different code (not by xcrysden) but I'll try your
suggestion to make it denser.
Best, Ryky
On Mon, May 4, 2015 at 6:02 AM, Peter Blaha
On page 131 in the User's Guide for Intel mkl 11.1 for Linux [
https://software.intel.com/en-us/mkl_11.1_ug_lin_pdf ], it has:
libmkl_blacs_intelmpi_lp64.so = LP64 version of BLACS routines for
Intel MPI and MPICH2
So -lmkl_blacs_intelmpi_lp64 might also work with MPICH2.
From the compile
To reiterate what everyone else said, you should change your blacs, the
intelmpi version only works if you are using impi (I am 98% certain).
Normally this leads to a wierd but understandable error when lapw0/lapw1
initiate the mpi routines, not sure why this did not show up in your case.
On
Typo:
although I remember don't symmetry operations being split into these two
classes everywhere in the code
On Mon, May 4, 2015 at 6:04 PM, Laurence Marks l-ma...@northwestern.edu
wrote:
I am a newbie at -so, so a few simple questions.
a) What is the meaning of the orbital moment in
I am a newbie at -so, so a few simple questions.
a) What is the meaning of the orbital moment in case.scfdm* ? Is that the
average direction projected to the global axis system?
b) What is the physical significance of the orbital moment being parallel
(or not quite parallel) to the direction
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