apw2/mixer - which each
have a slightly different version of it due to added variables - if desired.
At a glance, the copies used in telnes, aim and arrows could be affected
as well.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorga
exceed the hardcoded tolerance threshold of 1.5e-7
The attached patch avoids the problem by trivially saving x1 before
the cascade of tests for centered lattices, and restoring it after
each that did not lead to a successful exit from the loop.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-fre
users/other systems on the network
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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So, can we be sure that this peculiarity is unrelated to that dreaded
river monster the "CHOLESKY ERROR" ?
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitae
dismissal.
The attached patch for SRC_w2web/bin/w2web converts asterisks to zeroes
before matching, and rewrites the aforementioned conditional.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der
To get around the error in xcrysden, you need to increase the NKP
parameter in the param.inc file that comes with the parts of SRC_spaghetti
included with xcrysden (xcrysden-1.5.60/F/SRC_spaghetti/param.inc) and
rebuild wn_readbands
--
Dr. Martin Kroekermar...@ruby.chemie.uni
ere
starts with "alias outputscreen" - change the word "echo" on that line
to read "echo -e" (which tells the "echo" tool to pass along any control
characters in the text it is given to emit)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freibur
in both places that get filled with
stars as you go above k-points...
Hope this helps
Martin
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
> cut: los campos y posiciones se numeran a partir de 1
This was discussed here barely two days ago - see messages titled
"Wien2k 15 siteconfig_lapw error" (and get the corrected
siteconfig_lapw script from the download page)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-fr
Ingo Loa has it nailed of course - that whole loop makes no sense when FFTWpath
is empty (and hence i=0) to begin with
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
[3]`
that happens in line 147 - suggest to move the "if" line before that.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
_
st admit I did not get around
to trying it yet. See https://github.com/xianyi/OpenVML
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
_
is the successor to the old GotoBLAS (whose author joined
the Intel MKL team after leaving academia as far as I know) which is still
mentioned in siteconfig and the Installation section of the usersguide.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
in/csh
will be just a link to
/bin/tcsh, but it could be that you have the original csh installed rather than
its successor tcsh)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der U
t "unusual" as well.
Perhaps try to run one of the tutorial problems first to verify your
installation, and then try to come up with a correct crystal structure
for your own project.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut f
calculations, or might two different jobs have
run in the same work directory ? It might help to see your case.in1
and/or case.struct as well.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der
as a debian package) and
increasingly
OpenBLAS, the successor to the libgoto you will find mentioned in the WIEN2k
documentation.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
=Compiling_and_running_MPI_programs
(instructing to export OMPI_FC=ifort et al. )
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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There should be a compiler option to raise a floating point exception on
the first computation that involves NaN, perhaps this would help to
track down the issue (at least to the point where running in a debugger
should tell which array elements are faulty.)
--
Dr. Martin Kroekermar
of obtaining (non-)zeroed
memory on allocation...
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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the location of the
inadvertently overwritten memory to ranges where the effects are more
subtle (unrelated data) or not noticable (lucky hit on unused memory).
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und
Also make sure that you have switched on the right lighting mode in
xcrysden (check the FAQ at www.xcrysden.org)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
publications.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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http
2 1,
your z coordinate should be 1/3 while the 1/6 would seem appropriate for
the alternate description in spacegroup P32 2 1
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
Try viewing that struct file in XCrysDen, Venus or whatever...
What you have here is one long thin pillar with alternating
thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85
If this is what you want, it does not surprise me that Wien is
having some trouble with it.
--
Dr. Martin
in
elemental Al. Did you just scale everything to the lattice constant of
alpha iron to make it fit by any chance ?
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
with or without mpi
on this system ?)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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Sorry, I misread F.Tran's response - the extraneous hf:localhost:4
line might indeed be sufficient to derail the echo|sed|awk machinery in
the script.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie
for the
first atom (25 as appropriate for flag value 2) and subsequently aborts as
it expects to read the integer number of the next atom but is still in the
middle of the complex data block of the preceding one.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr
block.
--
Dr. Martin Kroekermartin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
to force the 64bit
version explicitly.
(cf. http://software.intel.com/en-us/forums/showthread.php?t=70518 ,
this seems to describe your problem exactly)
--
Dr. Martin Kroekermartin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie
This looks suspiciously as if you entered the q for quit after
choosing l for the Perl Path option - so that the user configuration
script recorded q as the name of your perl interpreter. Please run
siteconfig_lapw again and check what is stored under the L menu.
--
Dr. Martin Kroeker
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