Re: [Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Of course using runsp or runsp_c you will get different solutions. The 4f systems are very difficult to describe and GGA but also GGA+U or hybrid-DFT are only crude approximations (another one would be to put a certain number of 4f electrons into the core ). So we cannot get "THE correct

Re: [Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

I will second and third Peter's comments about 4f. You also have to worry about what direction is relevant for the SOC, and whether it should be a statistical average. We managed to get decent agreement with experiment in DOI: 10.1103/PhysRevMaterials.2.025001 . An unconventional approach,

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

19.04.2018 12:45, Md. Fhokrul Islam wrote: I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 files have only these lines:        TEMP.-SMEARING WITH    0.00500 Ry           -S / Kb           = 

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. The scf files look "ok", but you need to check the output1* and outputso* files. lapw2 detects that the first eigenvalue on all the k-points has a large spread,

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are more stable as I mentioned before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html ]. I would probably try the Update 2, Update 4, or try compiling with -O0 as Intel suggested on the webpage:

Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

Dear Gavin Abo, Thank you very much for your help. I could solve it. However, I can not have the PostScript format in the w2web. However, it saves correctly. Is there any way to have it? Regards, Mohaddeseh On 4/20/18, Gavin Abo wrote: > There are fixed band.pl and scf.pl

[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Dear Prof. Blaha, Thank you very much for the reply. Yes I could see that the occupancy in spin up case is 3 and for spin down is 3. After that as suggested by you I did x lapwdm -up -so and x lapwdm -dn -so Then I checked the case.scfdmup file and I could find the information about the

[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Dear Prof. Blaha and Prof. Laurence, Thank you very much for the suggestions. Anup Pradhan Sakhya (Ph.D.) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

Hi Gavin, The compilation was done with -O0 option. I guess the problem is something else. Thanks, Fhokrul From: Wien on behalf of Gavin Abo Sent: Thursday, April 19, 2018 12:26 PM To:

Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the post [1] that you can use (or band.patch and scf.patch [5,6] at [7] could be used instead). If you choose to use the patch files.  The following is what I do. First, I go to [7].  I click on band.patch on the webpage, then