Re: [Wien] Total energy of molecular H2

Below are reference links on H2 molecule calculations using WIEN2k: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html

Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.

Has spin-orbit been properly initialized (with the requested magnetization direction ? I do not see the symmetry operations from initso in your struct file (and you do not show your case.in so file). lapwdm with -so checks the symmetry (needs to do a symmetrization of the dmats) and will

[Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.

Dear Wien users, I attempted to run LDA+U calculation with a simplified structure of Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm step when both -so and -orb are turned on. In fact, there appeared to be no error if I run with only the -orb option (no spin-orbit coupling).

Re: [Wien] optic with hf

Adding -hf switch to joint did the trick, works like a charm now. Thank you Pavel -- Původní zpráva -- Od: t...@theochem.tuwien.ac.at Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Datum: 15. 6. 2015 21:47:49 Předmět: Re: [Wien] optic with hf Hi, You need

[Wien] c/a optimization

​dear wien2k users I want to run c/a optimization (constant volume) on a compound which its origin structure is cubic now i have some questions: 1- I know its cubic spacegroup but for c/a optimization in StructGen, i must create its tetragonal structure or cubic space group is correct and

[Wien] optic with hf

Dear Wien2k mailing list, what is the needed procedure to run optic after hybrid calculation? I've tried: x lapw2 -hf -fermi x optic -hf after  run_lapw -hf -p succesfully finished (calculated :GAP value is looking good, when compared to plain PBE), however the dielectric function does not

Re: [Wien] Total energy of molecular H2

Dear Gavin, Thanks a lot!!!...It will be very helpful for us. with regards, On Mon, Jun 15, 2015 at 8:48 PM, Gavin Abo gs...@crimson.ua.edu wrote: Below are reference links on H2 molecule calculations using WIEN2k:

Re: [Wien] optic with hf

Hi, You need -hf for joint as well: x joint -hf F. Tran On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote: Dear Wien2k mailing list, what is the needed procedure to run optic after hybrid calculation? I've tried: x lapw2 -hf -fermi x optic -hf after  run_lapw -hf -p succesfully finished

Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.

Did you really mean to run with a U of 32eV? Or did you intend to use 2.4eV, I.e. 0.176 in case.inorb? --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu

[Wien] Total energy of molecular H2

Dear wien2k users, We need to calculate the total energy of H2 molecule. Is there any reference in which it has been done using the code wien2k...or is there any guideline to do so?... Any response in this regard will be helpful for us. Thanks in advance, with

Re: [Wien] c/a optimization

You have to change the symmetry to tetragonal, change the c parameter by 0.001 and the program will recognize that it is not cubic. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Seyyed Amir Abbas Emami