Job not converging

Queries about input and output files, running specific calculations, etc.


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gom_dorji
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Job not converging

#1 Post by gom_dorji » Thu Jun 05, 2025 4:26 am

Hi all,
I am new user of VASP. I am looking for Energy of the Ion-Electron System of C3N2. I submitted the job and got OUTCAR file without converging. In order to let it converge, what changes I should make in my input files (INCAR and POSCAR). I ran the job two times. In second time, I copied the CONTCAR file to POSCAR file but still not converging. Your advice is appreciated. I am attaching OSZICAR and OUTCAR file. I have set EDIFF = 0.1e-6 and EDIFFG = -1E-02 in INCAR file. I have also checked the script.e..... file. There is no message as such. Just shpwing "Loading vasp/5.4.4 Loading requirement: openmpi/4.1.2" Your help on this will be appreciated.

Regard
Gom

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pedro_melo
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Re: Job not converging

#2 Post by pedro_melo » Thu Jun 05, 2025 9:32 am

Dear Gom,

Please provide us with the input files (INCAR, POSCAR, POTCAR, KPOINTS) of the job that is giving you issues, the submission scripts, as well as the relevant output files (the OUTCAR and standard output for now).

Kind regards,
Pedro


gom_dorji
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Re: Job not converging

#3 Post by gom_dorji » Thu Jun 05, 2025 11:50 pm

Hi Pedro,

Thanks for the reply. I am attaching the input files and output files. I zipped in two folders.

Many Thanks

Regards
Gom

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