Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

Hello, I would really appreciate it if somebody could tell me if a fixed spin moment calculation combined with spin scaling is possible in WIEN2k. Best regards, Arthur Niedermayr Original Message Subject: Fixed spin moment calculation combined with spin scaling xc Local Time:

[Wien] Fixed spin moment calculation combined with spin scaling xc

Hello wien2k-users, I performed a LSDA calculation with spin scaling and got a reasonable value for my magnetization (the scf cycle converged, no errors). [1] But if I try to do it the other way around, i.e. if I perform a fixed spin moment calculation (with spin scaling parameter xc) for diffe

Re: [Wien] WIEN2k and gfortran II

Hello John, thank you very much for the useful information! Best regards Arthur Original Message Subject: [Wien] WIEN2k and gfortran II Local Time: 8. Dezember 2016 1:51 PM UTC Time: 8. Dezember 2016 12:51 From: j...@kth.se To: wien@zeus.theochem.tuwien.ac.at Dear Art

Re: [Wien] WIEN2k and gfortran

Hello Mr. Rundgren, I wanted to ask you, why do I need the link /opt/OpenBLAS/include in linker flags? And what about -lgfortran, -lpthread and "-I" option? What are they doing? I am also using OpenBLAS with following options (without compilation errors): L Linker Flags: $(FOPT) -L../SRC_lib -L

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

Hello wienusers, thank you all for your thoughts! @ Mr. Nestoklon: Thank you, I will for sure try your solution. @ Mr. Fecher: Sorry that I didn't mention it, I got the too-high-symmetry issue, when I exactly did what you said: (all in w2web) 1) scf without spin orbit 2) initso_lapw in w2web 3

[Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

Hello wienusers, I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin polarized system WITHOUT inversion symmetry (space group P213). But I have a problem with the symmetry options: According to the manual <> (in the beginning of chapter 9) there shouldn't be B-type operatio

[Wien] IDKP value in main.f

Hello wien2k users, I'm having an issue with the program x kgen. (I need this calculation for a plot of the FS in Xcrysden) I have a system with only one symmetry operation (without inversion). I wanted to set the number of k-points = 85184 (with the option: shift of k-mesh not allowed), but i

[Wien] Problem with Xcrysden (FS)

Dear Wien Users, I am having an issue with Xcrysden 1.5.60: I wanted to visualize the Fermi Surface of MnSi (via the menu: File -> open wien2k -> FS), but when I click on "Generate k-mesh", I get the following output: "Exit status: couldn't execute "x": no such file or directory". How can I so