HSE06 calculations either freeze or show error

[fakir_chand1]

We started HSE06 calculations for various materials. it freezes after 4 readings everytime for every material we have tried. materials we tried it on are 2D TMDs. please help us with this isue

[pedro_melo]

Dear fakir_chand1,

Please provide us with your input files (INCAR, POSCAR, POTCAR, KPOINTS) as well as the OUTCAR and standard output for the smallest system for which this error occurs. Without them it is impossible to proved any assistance.

Kind regards,
Pedro

[fakir_chand1]

Dear Pedro,
This zip file contains the requested files. This calcultion was performed to find the Density of states of monolayer PtS2. calcultions ran fine for PBE functionals but froze after 4 steps for the HSE06 calcultions. This has happened for every single system that I have tried HSE06 calculations for.
Thanks.

[fakir_chand1]

Sir, please help with our problem

[pedro_melo]

Dear fakir_chand1,

I am looking into your issue. Could you just answer me this question, to check if we are experiencing the same issue: does VASP report any sort of error message to the standard output file when you run this job? It won't be in the OUTCAR, but in the *.out or *.err file that your machine writes during execution.

Kind regards,
Pedro

[pedro_melo]

Dear fakir_chand1,

Could you please also provide me with the input files that you used for the previous calculation with which you generated the WAVECAR file that you are trying to read now with ISTART=1?

Kind regards,
Pedro

[fakir_chand1]

Dear Sir,
thanks for looking into our issue.
The VASP doesn't show any kind of error anywhere.
king regards.

[fakir_chand1]

dear sir,
This was input file for structure optimization

system=HETERO
PREC=Accurate
ISTART=0
ICHARGE=2
#####
#ELECTRONIC OPTIMIZATION

ENCUT=500
ISMEAR=0
SIGMA=0.1
#####
#IONIC RELAXATION
ISIF=3
IBRION=2
NSW=200
EDIFF=0.000001
EDIFFG=-0.01
####
ISYM=0
LWAVE=.FALSE.
#LCHARGE=.TRUE.
NCORE=2
IVDW=10

and incar file for generating CHGCAR file was following

system=HETERO
PREC=Accurate
ISTART=0
ICHARGE=2
#####
#ELECTRONIC OPTIMIZATION

ENCUT=500
ISMEAR=0
SIGMA=0.1
#####
#IONIC RELAXATION
ISIF=3
IBRION=-1
NSW=0
EDIFF=0.0000001
EDIFFG=-0.01
####
ISYM=0
LWAVE=.FALSE.
#LCHARGE=.TRUE.
NCORE=2
IVDW=10

k points were 15*15*1 and POTCAR file was same as in HSE06 calculations

[fakir_chand1]

Dear Sir, we are waiting for your response. any solutions so far?
Kind regards,
Team Kurukshetra

[pedro_melo]

Dear fakir_chand1,

I managed to isolate the place in VASP where the problem happens. I am now trying to understand if this is an issue with the code itself or with the setup you provided. I will do my best to come back to you quickly with an answer.

Kind regards,
Pedro

[fakir_chand1]

Ok sir
Kind regards,
team kurukshetra

[fakir_chand1]

dear pedro,
any updates yet?
kind regards
team kurukshetra

[pedro_melo]

Dear fakir_chand1,

I managed to track the problem to issues in your INCAR. The correct spelling is ICHARG, not ICHARGE, and if you set this properly you can see that VASP will complain that it cannot perform HF calculations (needed for your hybrid functional) with ICHARG>10. I advise that you do this calculations in steps, as explained here. Start with the geometry optimisation, then proceed to the DFT-PBE ground state. Afterwards perform the HSE06 run.

Also, try to simplify the INCAR files during each step, otherwise you may end up in untested code paths.

Attached you will find the input files that I used for each step, as well as the final DOSCAR.

Let me know if you can reproduce the calculations and if this solves your issue.

Kind regards,
Pedro