Regarding the question of temperature effects, let me add some
remarks about electronic temperature.
Under diverse circumstances (e.g. laser heating) it is possible
for the electrons and phonons to have very different temperatures
for experimentally meaningfully long times. Of course it also
I read in the abstract [1] that GGA for the spin contamination was
proposed and investigated. I don't have access to the full paper. Did
they conclude if the result they obtained were valid or not? As I saw a
statement on Wikipedia [2] that spin contamination calculated with
Kohn-Sham DFT
I do not have experience with spin contamination, but without being sure it may
not be that trivial to calculate for solids.
https://www.mdpi.com/1420-3049/24/3/505
From: Wien on behalf of pachineela
rambabu
Sent: Saturday, April 18, 2020 5:23 PM
To: A Mailing list for WIEN2k users
Subject:
Dear Prof. Peter,
Thank you very much for taking my query into consideration.
Your reply gives me some understanding and now I should read the paper you
mentioned and some other related appropriate literature.
Thank you very much.
Regards
Bhamu
On Sat, Apr 18, 2020 at 9:12 PM Peter Blaha
If you are lucky, yes, but in general, the answer is NO !!!
The lattice parameter is only a "mean value", and is a "prerequisite"
for a finit temp calculation.
But think about: what means "Termperature" ?
It vibrations, which are excited more or less with T. The atoms move
around heavily
Dear Prof. L. Marks,
I do not think that this query is not related to this list.
Yes, it can be asked somewhere else but as Wien2K is my primary DFT tool so
I thought to ask here.
In many research papers we see that the authors report lattice parameters
at 0K and 300K.
If I take lattice parameters
Dear Sir, I want to calculate spin contamination from wien2k as suggested
in the paper "The Journal of Chemical Physics 126, 214104 (2007).
Thanks,
On Sat, Apr 18, 2020, 20:08 Tran, Fabien wrote:
> If this is rho_up-rho_down that you want to integrate, then this is the
> spin magnetic moment.
If this is rho_up-rho_down? that you want to integrate, then this is the spin
magnetic moment.
When a calculation is finished, the integral of spin magnetic moment is printed
in case.scf.
:MMTOT is for the unit cell
:MMI001, :MMI002, etc. are for the atomic spheres
:MMINT is in the
I really think such questions are inappropriate for this list. If you have
general physics questions such as this, you should ask on some appropriate
list.
This list is an appropriate place for real problems with using Wien2k.
_
Professor Laurence Marks
"Research is to see what everybody
Dear Experts,
Could you please confirm that if I have temperature dependent lattice
parameters, from DFT calculation, then whatever properties like band,
phonon, elastic, ... , I compute will be considered as temperature
dependent ?
Yes, ionic positions should be relaxed what I know.
My own
Thank you.
I had created a TiC directory; however, I was looking inside of the lapw2.def
and lapw2.error files for the wien2k directory instead of the TiC directory,
which also has its own lapw2.error file and lapw2.def files. They would have
TiC as directory like you indicated.
Dear Tran, thank you very much for the reply. I want to find the spin
densities difference and integrate the difference up to difference less
than zero.
thanks,
On Sat, Apr 18, 2020, 18:47 Tran, Fabien wrote:
> The files case.clmup and case.clmdn contain the up and down electron
> densities.
The files case.clmup and case.clmdn ?contain the up and down electron densities.
But without knowing what you want to do, we can not help you more.
From: Wien on behalf of pachineela
rambabu
Sent: Saturday, April 18, 2020 3:02 PM
To: A Mailing list for WIEN2k
Dear wien2k,
I want to get spin up and down density files from
wien2k. How to get them.
Thanks,
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