NUPDOWN tag in vasp for heterostructures?
Posted: Tue Jan 16, 2018 12:26 pm
Can anyone help me to set the NUPDOWN tag in vasp for vdW heterostructures ( two monolayers), I want to see the variation of total energy verses magnetic moment?
NUPDOWN always fixes the total magnetic moment of the unit cell, it is not possible to
disentangle the any structure-related contributions from NUPDOWN. You can however ESTIMATE
the contributions of the monolayers by summing up the local moments (please remind how these
quantities are obtained in the PAW method!)