wien executables like "x" or "kgen"
when you call them with their full installation path, e.g. /opt/wien2k/x
instead of just "x"
(on the other hand you might just want to tell us what actually happens
when you try to run "any Wien2k commands" now ?)
--
Dr. Ma
/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
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
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
_
`
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
_
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
> 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
#x27;)
in arbmsh.f - indeed this has I4 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 Anal
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
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
reads only half of the values 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.chem
uns of wien2k 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
___
Wien mail
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
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
quot;,
or reinstall the w2web package (download and unpack SRC_w2web.tar)
--
Dr. Martin Kroekermartin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
t;IF RHO.GT.1.D-18" 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
mpt to allocate memory (internally in the
print). Further analysis will probably require use of a debugger.
(You could try commenting out the "print" call inside the "if" block,
or separating it into individual print calls for the five variables,
just to see if you get any f
t appears in several comparisons before the one on line 46/47, iint has
little chance to get corrupted as well, but maybe we enter brl() with an
invalid "ir" parameter. (rho is above 10.d0, so the two preceding "if"
statements could be decided without checking ir, so this will be the
firs
ently does not do this (at least with default optimization flags).
Changing line 53 to
if (rxesw .or. rxes) then
dosold1 = 0.d0
endif
fixed the problem for us.
--
Dr. Martin Kroekermartin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
Try running "ldconfig" to update the loader cache. If that does not
help, run "ldd" on the fortcom program to see which libraries it is
looking for.
Lastly, adding a library directory to $PATH will not help, you want
$LD_LIBRARY_PATH for that.
Hope this helps,
Martin
--
4" 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 Analytis
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 Universitae
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
nates, consult databases and/or original publications.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
___
Wien mailing l
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 Universitae
..
--
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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Wien@zeus.theochem.tuwien.ac.at
http
data to the heap may have just changed 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
elyhood 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
___
Wien mailing
=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
___
Wien ma
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
Confirmed. While the "-v" option is standard across all versions of awk,
only the GNU variant seems to accept the sloppyness of omitting the
blank between the -v option and its argument.
runfsm_lapw appears to have several instances of "awk -vm=..." that
should read "awk
Oh noes - somebody ran with the muffin tin ??
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
___
Wien mailing list
Wien
(probably available 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 Che
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
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
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
lly, no fancy post-processing involved
for complex cases. (There _is_ a separate "-t" flag for trigonal or
rhombohedral space groups that generates the requisite transformation
matrix for lapw5)
Regards
Martin
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o
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
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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Wien@zeus.theoch
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
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
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