Dear Professor Laurence Marks,
Yes. Some typo there.
For one formula unit of Pr doped NiFe2O4, experimental spin moment is 2.1 muB.
Now according to supercell cell which has 168 atoms (24 formula unit of
NiFe2O4), it is calculated to be 50.4 muB and given in command for fsm
calculations.
If I
It is on my to-do list to reimplement ELF in VASP in a more proper way.
In any case, it seems that ELF was buggy in a certain number of codes
(WIEN2k, VASP, Quantum Espresso).
On 04.11.2022 22:06, Kateryna Foyevtsova wrote:
Hello,
since I see that VASP results are being discussed here, I'd li
Hello,
since I see that VASP results are being discussed here, I'd like to
bring your attention to my communication with the VASP developers in
April this year:
https://www.vasp.at/forum/viewtopic.php?f=3&t=18484
where they admitted that "the current implementation depends strongly on
the c
I cannot reproduce your results. I ran them with both 21.1 and a
pre-release version of 22.1 and the results are almost the same. They
are
Rhombohedral Cell
../Ba.aim::RHOTOT for IND-ATOM 1 Z= 56.0 CHARGE: 54.48948 Z
- Charge: 1.51052
../O.aim::RHOTOT for IND-ATOM 3 Z= 8.0 CHA
Dear Prof. Blaha
Thank you for your valuable answer to my Email.
I put my ELF graph, your ELF results, and Jiawang and Olivier' graph for
SnSe on one page to have a better comparison, see "
https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file";. I also
specified the plane which I did
Dear Wien2k developers and users,
I would like to calculate Bader charges in BaTiO3. The input and output
files are uploaded to
https://www.mediafire.com/file/o6ceodngk93mh72/aim.rar/file for your kind
consideration.
I have run a PBE-GGA calculation using 1000 k-points, RMTKmax =7, Gmax = 12
(Boh
Sorry: the links should be: SnSe, not SnGe
http://www.wien2k.at/Depository/SnSe-f.png
http://www.wien2k.at/Depository/SnSe-g.jpg
http://www.wien2k.at/Depository/SnSe-t.png
Am 04.11.2022 um 15:27 schrieb Peter Blaha:
Your picture for SnSe is probably in a different plane as compared to
the 4 p
Your picture for SnSe is probably in a different plane as compared to
the 4 pictures in the paper.
I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.
They look as expected. In the interstital identical (see eg. the 2
different blue features in 6f), but inside the spheres q
Please note: a magnetic moment of 50.4 may diverge or otherwise behave very
badly -- I hope this was a typo.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to thin
Dear Prof. Peter Blaha,
Thanking you very much for your reply and help.
Now script works and calculation is going on.
regards,
Reply to Pascal:
Dear Pascal,
Thanking you for your mail.
By the way, I am calculating fsm-calculation for NiFe2O4 (inverse spinel
structure) doped with Pr (15%) a
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