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:
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
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
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
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
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
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
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