Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

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

Re: [Wien] ELF

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

Re: [Wien] ELF

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=18484 where they admitted that "the current implementation depends strongly on the

Re: [Wien] Bader charge

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

Re: [Wien] ELF

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

[Wien] Bader charge

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

Re: [Wien] ELF

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

Re: [Wien] ELF

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

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

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

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

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%)