Hybrid Calculation error

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ben_howchen1
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Hybrid Calculation error

#1 Post by ben_howchen1 » Wed Feb 24, 2021 2:10 pm

Hi Everyone,

I've come across this problem when i try to start a hybrid calculation from a converged PBE wavefunction where there doesnt start the electronic minimization steps at all

The output file looks like
'...
FFT: planning ...
reading WAVECAR
random initialization beyond band 49
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)'


My INCAR includes :
ALGO = NORMAL
PREC = Accurate
ISMEAR = 0
SIGMA = 0.02
NBANDS = 1000
IBRION = -1
ISIF = 3
NSW = 0

ALGO = ALL
LHFCALC = .TRUE.
HFSCREEN = 0.2
AEXX = 0.25
AGGAX = 0.75
AGGAC = 1.0
ALDAC = 1.0


The calculations seem to work fine if i start from scratch but for obvious reasons that isn't ideal


Any ideas what the issue is?

Thanks in advance

merzuk.kaltak
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Re: Hybrid Calculation error

#2 Post by merzuk.kaltak » Thu Feb 25, 2021 10:21 am

Please provide more information about your calculation, see guidelines.
Without more input, it is hard to judge what's the problem.

ben_howchen1
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Re: Hybrid Calculation error

#3 Post by ben_howchen1 » Thu Feb 25, 2021 1:23 pm

Okay, my apologies.

The structure i am working with is a complex metal oxide (Lanthanum Strontium Cobalt Oxide) which i got directly from a crystal database and converted to a POSCAR. I can run the calculation at the GGA level without any issues so i am confident my POSCAR and POTCAR are okay.

I've added my KPOINTS and INCAR for further details if need be.

Otherwise i have checked the guidelines and not found anything useful in the forum or the wiki about this particular issue

I hope this is sufficient
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ferenc_karsai
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Re: Hybrid Calculation error

#4 Post by ferenc_karsai » Wed Apr 07, 2021 5:23 am

To reproduce the problem we will also need the POSCAR, POTCAR of your case. It would be also very useful if you could determine the minimal size (POSCAR and INCAR parameters) of the problem where the problem appears.
Trying to fix calculations that need large calculational resources can be too time consuming.

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