Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

Dear Prof. Gavin Abo Thanks a lot for your kindness. I will install wien2k_19.1 soon. Kind regards Sincerely yours Tarek Hammad. Get BlueMail for Android On Sep 6, 2020, at 8:52 PM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote: Also, consider using the latest W

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

Also, consider using the latest WIEN2k version (19.2) because many spin orbit (SO) bugs can be seen to have been fixed since the 14.2 version that you are using: http://susi.theochem.tuwien.ac.at/reg_user/updates/ The WIEN2k 19.2 version also has a user friendly init_so_lapw script that can b

Re: [Wien] GGA+U+SO steps order

You need both -orb and -so: runsp_lapw -p -ec 0.0001 -orb -so -i 99 Don't forget to execute init_so_lapw before runsp_lapw in order to generate case.inso. From: Wien on behalf of tarek Sent: Sunday, September 6, 2020 6:25 PM To: A Mailing list for WIE

[Wien] GGA+U+SO steps order

Dear Wien2k useres / team I have 2 questions If I ran GGA+U for spin-polarized case and later after the calculations were ended I wanted to add SO calculations to the previous GGA+U. Does it write to use the following command in new run:                 "runsp_lapw -p -ec 0.0001 -so -i 99"

Re: [Wien] Fwd: Regarding the warning in total energy

You can ignore this. On Sun, Sep 6, 2020 at 10:01 AM Subhasis Panda wrote: > > -- Forwarded message - > From: Anupriya Nyayban > Date: Sun, 6 Sep 2020, 19:38 > Subject: Regarding the warning in total energy > To: Subhasis Panda > > > Dear experts, > > I was calculating SCF for

[Wien] Fwd: Regarding the warning in total energy

-- Forwarded message - From: Anupriya Nyayban Date: Sun, 6 Sep 2020, 19:38 Subject: Regarding the warning in total energy To: Subhasis Panda Dear experts, I was calculating SCF for a perovskite material consisting of 20 atoms. While RKmax and k values are set to 8 and 300 respe

Re: [Wien] Born effective charge calculation

Dear Prof. L. Marks, Thank you for your reply Le dim. 6 sept. 2020 à 03:40, Laurence Marks a écrit : > From what I have found and my tests, either -eece or +U are better as > GGA's overestimate. MBJ does not appear to be better. However, values are > often not that well measured experimentally.