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
HSE06 magnetic calculation
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tilak
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HSE06 magnetic calculation
Last edited by tilak on Wed Jul 31, 2013 6:12 pm, edited 1 time in total.
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tilak
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HSE06 magnetic calculation
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
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
Last edited by tilak on Thu Sep 12, 2013 8:04 am, edited 1 time in total.
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admin
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HSE06 magnetic calculation
Set NPAR to number of cores. 8-node*8-core ==> NPAR = 64
Last edited by admin on Thu Sep 12, 2013 11:17 am, edited 1 time in total.
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tilak
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- Joined: Thu Sep 09, 2010 1:40 pm
HSE06 magnetic calculation
Thank you very much
Last edited by tilak on Thu Sep 12, 2013 8:41 pm, edited 1 time in total.
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baron25
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- Joined: Mon Sep 16, 2013 6:24 am
HSE06 magnetic calculation
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>
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Get up to date Testking 156-215.75 questions to practice for 70-486 exam and complete your rhcsa dumps certification on time.Best of luck.
<span class='smallblacktext'>[ Edited Mon Aug 04 2014, 01:07PM ]</span>
Last edited by baron25 on Mon Sep 16, 2013 6:42 am, edited 1 time in total.