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Greetings,

I am performing some preliminary tests using HSE06 on a few systems. The three or four systems I have set up work fine so far and I am learning how to improve performance on my system, but I recently tried WS2 and something strange has happened. Following the same order of operations I have used on other systems (MoS2, wiki tutorials, etc), WS2 does not seem to run with HSE06. I begin by testing with a quick run under mostly default conditions:

ws2
SYSTEM = "ws2"
ISTART = 1
ICHARG = 2
ISMEAR = 0
SIGMA = 0.01
GGA = PE

The configuration executes fine and quickly. Then, using the same file, I add:

## Selects the HSE06 hybrid function
LHFCALC = .TRUE. ;
HFSCREEN = 0.2 ;
ALGO = D ;
TIME = 0.4

This configuration completes too quickly to be using HSE06, so I check the output file (OUTCAR) and find that LHFCALC is set to F. This does not happen in any other system I have tried. Is there another, additional flag I need to set for certain elements ? Does W not support HSE? If not, are there other element pseudopotentials that do not support it? [I am using POTCAR files from the pp-paw-pbe-54 package and the W and S directories (not from W_sv or W_sv_GW).]

Cheers

Jeff Mullen
North Carolina State University
ECE

please check:
maybe you have a hidden character in the LHFCALC line in INCAR?
(or you use a different INCAR file by error
(you can check by displaying the INCAR file in the job.out file,
eg by cat INCAR

Thanks for the advice. I was able to make the problem go away, but I do not know how. It may have been a special character in the input file. I am still studying the problem and will provide an update soon.

Thanks
Jeff Mullen
ECE NCSU