i.e., NELECT/2 + NIONS/2, which is a safe choice in most cases. In some cases, it is also possible to decrease it to NELECT/2+NIONS/4, however, in some...
3 KB (386 words) - 13:35, 30 May 2022
moments. For a spin-polarized calculation (ISPIN=2), MAGMOM is a list of NIONS positive or negative values that specify the magnitude and relative orientation...
5 KB (620 words) - 12:27, 26 September 2023
M_CONSTR = [real array] Default: M_CONSTR = 3*NIONS*0.0 Description: M_CONSTR specifies the desired local magnetic moment (size and/or direction) for...
1 KB (186 words) - 14:45, 8 April 2022
exceed the degrees of freedom. Naively the number of degrees of freedom is 3(NIONS-1). But symmetry arguments or constraints can reduce this number significantly...
15 KB (2,316 words) - 14:02, 8 February 2024
PHON_BORN_CHARGES = [3x3xNIONS real] Description: PHON_BORN_CHARGES sets the Born effective charges to be used for the dipole-dipole corrections in the...
1 KB (167 words) - 10:35, 23 October 2023
in the calculation. Therefore, we recommend to set NBANDS to NELECT/2 + NIONS/2. This is also the default setting, which is safe in most cases. In some...
1 KB (240 words) - 11:41, 3 November 2020
(ICHARG=2), VASP will try to do this automatically by setting MAGMOM to NUPDOWN/NIONS. The user can of course overwrite this default by specifying a different...
1 KB (203 words) - 07:35, 22 June 2022
