LDA+U
Posted: Tue Feb 01, 2005 9:34 pm
Dear all,
a general question regarding the implementation of L(S)DA+U in VASP 4.6:
On one hand I would like to perform LSDA+U calculations, i.e. spin-polarized LDA combined with the Hubbard U to localize f-electrons. I guess the correct options are either LDAUTYPE = 1 or 2 used together with ISPIN = 2.
On the other hand I am just interested to localize f-electron on the corresponding atoms and do not want care about magnetism. Doing that, I guess, the combination ISPIN = 1 and LDAUTYPE =4 (LSDA exchange splitting) is the proper choice. However, the latter combination does not work. The calculations just stops before the first SCF iteration would start.
When I use the options ISPIN = 1 and LDAUTYPE=2 together the calculations do not stop.BUT does the latter make really sense???
Thank you for your help.
Rene Windiks
rwindiks@materialsdesign.com
a general question regarding the implementation of L(S)DA+U in VASP 4.6:
On one hand I would like to perform LSDA+U calculations, i.e. spin-polarized LDA combined with the Hubbard U to localize f-electrons. I guess the correct options are either LDAUTYPE = 1 or 2 used together with ISPIN = 2.
On the other hand I am just interested to localize f-electron on the corresponding atoms and do not want care about magnetism. Doing that, I guess, the combination ISPIN = 1 and LDAUTYPE =4 (LSDA exchange splitting) is the proper choice. However, the latter combination does not work. The calculations just stops before the first SCF iteration would start.
When I use the options ISPIN = 1 and LDAUTYPE=2 together the calculations do not stop.BUT does the latter make really sense???
Thank you for your help.
Rene Windiks
rwindiks@materialsdesign.com