You showed the :qtl line for spin-dn, with a 4f occupation of 0.1000.
There is another line above, which gives spin-up.
Could it be that you get a non-magnetic solution without field ?
Is the dmat from a plain GGA or a GGA+U calculation ?
The application of a magnetic field for 4f systems can b
Hi. I'm a college student interested in WIEN2k.
My WIEN2k's version is 14.2.
I've used this simulation for a month.
I have majored in electronic engineering. but sadly i am not good at
solid state physics. To make matters worse, i'm not good at English too.
so, i really need your kind helps. the
Youngbeam, there are a tremendous number of things one can do with WIEN2K or
other reliable DFT codes such as VASP etc - band gaps and transport properties
of semiconductors, magnetic materials including magnetization, magnetic
anisotropy and Curie temperature, etc - the list is almost endless.
The qtl lines for spin up is
:QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
0.0388 0.0436 0.0436
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
E-f-low
There is 7 f electrons. Why the occupation number in dmat files is less
than 7 (about 4)?
The ca
The QTL numbers are only within the RMTs, some of the spin is in the
interstitial region. It is hard to force occupations in Wien2k, the most
you can do is set a starting point, and hope that the scf iterations
converge to what you are interested in.
---
Professor Laurence Marks
Department of Mate
Dear Laurence Marks:
Thank you for your advise. Does this mean I can not use this version of
NCM to relax atom positions?
Best wishes!
-原始邮件-
发件人: "Laurence Marks"
发送时间: 2015年7月31日 星期五
收件人: "A Mailing list for WIEN2k users"
抄送:
主题: Re: [Wien] how to relax atom position in no-co
Dear Laurence Marks
Thank you for your reply!
Best,
Bin
On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks
wrote:
> Laurence Marks
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
Use the PORT method, described in the UG.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has
Then the dmat and the scf-files do not fit together !
I've noted myself that sometimes the mixer does not properly "mix" the
dmat files, i.e. the new dmat files and the mixed ones disagree and do
not converge to the same numbers.
To check if this happens in your case:
compare the dmats of ca
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