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

Thanks, for the reply. I am using intel 2016. I did apply the patch get_nloat.patch in SRC_lapwso but I still have the same problem. Which 2016 ifort?  I haven't used Update 3 (16.0.3.210) but that version seemed particularly bad in mailing list posts probably because of the unformatted

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

What version of ifort compiler are you using ? With new versions (from 2016 on ?) you need to apply the patch for lapwso discussed in the mailing list a couple of times. On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to run a bandstructure calculation of

[Wien] Fwd: 2*2*2 supercell, wien2k execution in parallel

Sorry for half post. full post is pending for approval at moderator. thanks, A. Kumar Hi, Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k interface. Split one atom from equivalency and changed its Z, Symbol to introduce 1 dopant atom in supercell. Excecuted "init_lapw",

Re: [Wien] 2*2*2 supercell, wien2k execution in parallel

Hi, Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k interface. Split one atom from equivalency and changed its Z, Symbol to introduce 1 dopant atom in supercell. Excecuted "init_lapw", program remains in calculating "nn" for more than two days (and stops with error).

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

I guess you did everything right. After convergence I checked the case.dmatup files and case.dmatdn files and from this file I can see that the occupancy of f electrons is 0. Where do you "see" that the occupancy is zero ??? I see 0.9755 electrons in m-3, very little in m=-2, 0.9637

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Dear Prof. Marks and Peter, Sorry for the delay in reply. I followed your suggestions and did a simple scf. Now I see forces are less than 5mRyd/au or negative on most of the atoms except on three "H" atom in CH3NH3PbI3 structure where I am getting ~12 mRyd/au. I am mentioning :. FOR013 for

[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. At first I have initialized using init_lapw -sp then did runsp_c_lapw -p after scf convergence did initso_lapw and then choose symmetso yes for spin polarized calculations which changed the structure and so I accepted the new structure, then I