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GW method for metal
Posted: Mon May 26, 2025 6:57 am
by Divyapratheesh
I was doing GW method for a metal by following the procedure on the VASP Wiki ( using vasp 5.4.4). LOPTICS is given as false in the second step and WAVEDER file is not generated. Then I copied the WAVECAR and done the second step. LORBIT=11 is included in the INCAR as I am interested in the magnetic moment of the material. But I am getting following error in the output:
"= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 12 PID 27244 RUNNING AT compute11
= KILLED BY SIGNAL: 9 (Killed) "
Could you please explain the tags that are to be included in GW method for a metal? Also, is it necessary to set NELM= 1 in the INCAR for both the steps?
Re: GW method for metal
Posted: Mon May 26, 2025 10:01 am
by henrique_miranda
Could you share all the relevant input files for the different steps in your calculation?
It would also be useful if you share a bash script with the sequence of commands that lead to this issue.
Re: GW method for metal
Posted: Mon May 26, 2025 11:48 am
by Divyapratheesh
Sure sir. These are my input files for step 1
1.rar
.
INCAR file for the second step is also attached. Other input files are same as that of first step
INCAR.rar
.
Thank you
Re: GW method for metal
Posted: Tue May 27, 2025 2:48 pm
by henrique_miranda
Ok, can it be that you are simply running out of memory?
Can you try running the same calculation with a smaller number of bands (NBANDS=48) and KPOINTS (2 2 2) I would say.
Note that with these parameters the calculation will not be converged at all, my suggestion is just to help in figuring out what the problem is.
Re: GW method for metal
Posted: Thu May 29, 2025 9:06 am
by Divyapratheesh
Re: GW method for metal
Posted: Fri May 30, 2025 5:33 am
by Divyapratheesh
Now i got the output without showing error. W0001.tmp, WFULL0001.tmp ... these files are generated.
Re: GW method for metal
Posted: Fri May 30, 2025 7:09 am
by henrique_miranda
This likely means that you were running out of memory in your calculation.
You can gradually increase the k-point sampling and bands and see how far you can realistically go.
Re: GW method for metal
Posted: Fri May 30, 2025 7:36 am
by Divyapratheesh
Then, how can I understand that whether my outputs are correct or not? If I am not using enough number of kpoints and band, the results will be wrong right?
Also, for different values of NELM in the INCAR, I am getting different values of magnetic moment in the OUTCAR. Then, which value do I need to consider? (From different tutorials, it is seen that NELM can be taken as 1,2,3 or4)
Re: GW method for metal
Posted: Fri May 30, 2025 7:59 am
by henrique_miranda
You need to monitor the convergence of the final quantity you are interested in as a function of k-points and number of bands.
To get the initial KS states you should first run a standard SCF calculation without a very high number of bands just to get the correct charge density. Then on a second step you start from the previous charge density or WAVECAR and specify ALGO=Exact and increase the number of bands. In that case NELM=1 should be sufficient because your charge density has already been converged in the first step.