Hello Robert,
Thank you for the quick answer.
Does it mean, that the standard version of Wien2k cannot do this?
Regards,
Lukasz
Hi,
for that you need to compute whole spin density matrix, from it you can
extract all components of the spin magnetization.
However spin collinear code
Hi,
correct, you may try to use non-collinear port WIENNCM, but it is not mpi
parallel,
so it is practical with smaller cases only, and has not been touched for long
time.
regards
Robert
On 01 April 2014 AM 12:15:20 pl...@physics.ucdavis.edu wrote:
Hello Robert,
Thank you for the quick
I guess in principle the lapwdm program of standard WIEN2k has all the
information, but it prints only the integrated quantities summed over
the BZ.
(create a case.indmc file with d-for your atom(s) and run
x lapwdm -up -so
You can see in case.scfdmup the total moments as vector.
Since most
Dear Robert, Peter,
Thank you for quick and helpful comments. I will not be able to modify the
code anytime soon, but this is ok :-)
I need it for bulk bcc Fe, so everything is very quick.
Can I maybe use some trick? Will it e.g. work if I do one extra scf
iteration with a single k-point, and
Dear WIEN2k,
Stoner criteria is IN(EF)/= 1.
In this N(EF) is density of states value at the Fermi level and I is the
Stoner parameter.
I want to know how to calculate this Stoner parameter from first principles
calculations.
Thank you in advance.
___
i think that you have to first calculate nonspin polarized DOS of the metal
atom in the structure. Then you know the DOS value and you can use it for
further calculation.
1 Nisan 2014 Salı tarihinde, Peram sreenivasa reddy
peramsreeni...@gmail.com yazdı:
Dear WIEN2k,
Stoner criteria is
Dear Telem Unsal,
I know that Density of states for non magnetic case. But i want to know how
to calculate I (Stoner parameter value).
Thanking you.
On Tue, Apr 1, 2014 at 8:39 PM, Telem Unsal telemun...@gmail.com wrote:
i think that you have to first calculate nonspin polarized DOS of the
Dear all,
I am facing a problem while performing an EXX calculation. I have
followed the manual section 4.5.8 so I think the input files are OK. The
problem arises when starting the HF calculation. The case.vectorhfup_old
file is not found.
In my configuration, the calculations are
Looking into a definition file can help to narrow down the problem:
$ echo $SCRATCH
$ cat lapw1.def
$ cat hf.def
in *def files you should see the vector files appended with a path to
scratch.
Oleg
On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.frwrote:
Dear all,
I
Dear Oleg,
Yes, you are right: the scratch path is appended. So I do not understand what's
going on. I'm going to set the scratch directory as the working directory.
Thank you
Pascal
Oleg Rubel oru...@lakeheadu.ca wrote:Looking into a definition file can help
to narrow down the problem:
$
Maybe, you will find the following references helpful.
As far as I know, Wien2k still does not output the Stoner parameter
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04711.html].
There are at least two different methods to calculate the Stoner
parameter
The problem that you are seeing for your spin polarized case is probably
the same as was previously reported for a non-spin polarized case:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html
On 4/1/2014 1:03 PM, Pascal BOULET wrote:
Dear Oleg,
Yes, you are right:
Dear Gavin Abo Sir,
Thank you very much for your replay.
I will go through it and get back to you.
Thank you.
On Wed, Apr 2, 2014 at 5:17 AM, Gavin Abo gs...@crimson.ua.edu wrote:
Maybe, you will find the following references helpful.
As far as I know, Wien2k still does not output the
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