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 
HSE06 calculations either freeze or show error
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fakir_chand1
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- Joined: Fri Jan 27, 2023 7:42 am
HSE06 calculations either freeze or show error
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pedro_melo
- Global Moderator
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- Joined: Thu Nov 03, 2022 1:03 pm
Re: HSE06 calculations either freeze or show error
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
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fakir_chand1
- Newbie
- Posts: 5
- Joined: Fri Jan 27, 2023 7:42 am
Re: HSE06 calculations either freeze or show error
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.
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