ISPIN VASP : Does DFT+U (LDAU) work for non-spinpolarized ...
50.00 MYR
100.00 MYR
23 Sep 2024 —
Buy Now
Does DFT+U (LDAU) work for non-spinpolarized calculations (ISPIN=1)? ... Thus, VASP apparently has all necessary information about the electrons .... VASP will automatically increase this value accordingly regardless your NBANDS is fixed. ISMEAR = -2.
ISPIN = 2. # 1020 1021 1022 1023 just a .... While running a calculation I noticed that if initial magnetic moments are provided (in a trajectory for example) and ispin is set to 1 then .... For a spin-polarized calculation (ISPIN=2), MAGMOM is a list of NIONS positive or negative values that specify the magnitude and relative ....
Archive a run by (separately) gzipping entire vaspdir, vasp xml file and OUTCAR. ... storq.vasp.validate. ispin (calc, val)[source]¶.
Control spin-polarization ....
