My Community

When I use B3LYP to relax the Bulk TiO2, and my INCAR is like this:
SYSTEM =Ti O
ENCUT =400
ISMEAR = 0
SIGMA =0.2

EDIFF =1.0E-5
EDIFFG =-1.0E-2

LREAL = AUTO
LSCALU =.FALSE.
ALGO =Damped
LPLANE =.TRUE.
NSIM =4

NELMIN =4
NELMDL = -5
NELM = 60



ISTART =1


IBRION = 1

POTIM =0.4


LWAVE =.FALSE.
LCHARG =.TRUE.
ISIF = 2
ICHARG =1

ISYM =0

ISPIN =2

NSW =400


AEXX =0.2
AGGAX =0.72

AGGAC =0.81
ALDAC =0.19

LHFCALC =.TRUE.
ENCUTFOCK =0

LMAXFOCK = 4

ADDGRID =.TRUE.

NBANDS =128



GGA =B3
NPAR =4


And when I submmit the job to the system ,I also use the Nodes=4 .
But the error as below appear ?What's the matter ?

-----------------------------------------------------------------------------
| |
| 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. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- |
<span class='smallblacktext'>[ Edited ]</span>

I had the same problem, check the number of processors that you have and multiply by the number of nodes! For me it worked!

I have a related question: how to calculate site-projected DOS with HF (or HSE06)?

As far as I've understood, to get partial-DOSCAR and PROCAR files, one has to explicitly set NPAR=1 (at least in vasp 4.6). If I do that in vasp 5.2, within a HSE calculation, I get the same error as above ("HF is only implemented for NPAR=number of nodes").

Is there a way out that I've not seen so far?
Thanks!

Hi ,palippi ,I think you make a mistake.When you calculate the Dos ,you have read self-consistent CHGCAR ,and set the LORBIT =11,an for the NPAR =12 or 13 ,the NPAR = integer is sported .

You can also refer to the manual P45 as below
"In vasp.4.6 the site projected DOS can be evaluated for LORBIT=10-12, even if NPAR is not equal 1 (contrary to
previous releases). "


Best wishes.

[quote="gbal"]I had the same problem, check the number of processors that you have and multiply by the number of nodes! For me it worked![/quote]
Thank you !I will try doing it as your suggestion.