My Community

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

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

Hi Pedro,

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

Many Thanks

Regards
Gom

Dear Gom,

Are you sure that the atomic coordinates are OK? You get the following warning in your OUTCAR (line 243)

| |
| The distance between some ions is very small |
| please check the nearest neigbor list in the OUTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |

---

and indeed in your POSCAR (lines 21-28) you seem to have pairs of atoms on top of each other
0.5586420473759333 -0.0000000000000000 0.5000000000000000
0.5586420657264028 0.0000000164943543 0.5000000000000000
0.4413579324174748 0.0000000000000000 0.5000000000000000
0.4413579507679444 0.0000000164943543 0.5000000000000000
-0.0000000059141953 0.5586420355475424 0.5000000000000000
-0.0000000261207873 0.5586420355475424 0.5000000000000000
0.0000000242646649 0.4413579809468116 0.5000000000000000
0.0000000040580801 0.4413579809468116 0.5000000000000000

Could you please check the coordinates in your POSCAR?

Best,
Pedro