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Dear Admin,

Is it possible to do magnetic (collinear) calculation (use of ISPIN=2 with proper combination of MAGMOM) using HSE06 functional in VASP version 5.2.12?

Thanks a lot
Tilak

Dear VASP experts.

Spin-polarized HSE06 works nicely, but ONLY problem is the Magnetic moment/s is set to ZERO for the system!!! Otherwise band-structure and (p)DOS are fine in ISPIN=2 mode.

Now, I think there is some thing VERY TRICKY to do with NPAR if I want to get mag. moments for each atoms in the system. At least I have seen NPAR=1(default) or 8(because my job was submitted in a 8-node*8-core machine) DOES NOT work.

Calculations stopped with the usual error massage:
-------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| HF is only implemented for NPAR=number of nodes. |
| Otherwise communication between nodes would be required during the |
| calculation of the exchange potential, which would be utterly slow. |
| |
-----------------------------------------------------------------------------

Thank you very much for your ideas/advices.

Regards
Tilak

Set NPAR to number of cores. 8-node*8-core ==> NPAR = 64

Thank you very much

If anybody has any experience or insight into using mBJ I'd be very appreciative.

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<span class='smallblacktext'>[ Edited Mon Aug 04 2014, 01:07PM ]</span>