My Community

Posted: **Sat Apr 01, 2023 5:33 pm**

Dear all,
I am trying to calculate a 2d molecule, but it is coming out without any error in OUTCAR or stdout (slurm error file is showing seg fault).
My INCAR is:

Code: Select all

ALGO = Fast
ISTART=0
EDIFF = 0.0001
ENCUT = 520
IBRION = 2
ISIF = 4
NCORE=3
ISMEAR = -1
ISPIN = 2
LASPH = True
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 37*0.6
NELM = 100
NSW = 99
PREC = Accurate
SIGMA = 0.05

POSCAR:
XCrySDen XSF file

Code: Select all

1.0
       21.0000000000         0.0000000000         0.0000000000
        0.0000000000        21.0000000000         0.0000000000
        0.0000000000         0.0000000000        12.0000000000
   Cu    N    C    H
    1    4   20   12
Direct
     0.511943281         0.511901796         0.516666710
     0.581986487         0.442462325         0.516666710
     0.582033634         0.581387937         0.516666710
     0.441889465         0.581341267         0.516666710
     0.441842020         0.442419171         0.516666710
     0.511906683         0.348358929         0.516666710
     0.571790695         0.377755940         0.516666710
     0.452019334         0.377725124         0.516666710
     0.632487893         0.345248640         0.516666710
     0.678752005         0.391189933         0.516666710
     0.646691442         0.452140331         0.516666710
     0.676323831         0.511928678         0.516666710
     0.646726131         0.571722567         0.516666710
     0.678814292         0.632690251         0.516666710
     0.571849346         0.646081626         0.516666710
     0.632562995         0.678617299         0.516666710
     0.511960864         0.675446212         0.516666710
     0.452077866         0.646048129         0.516666710
     0.377184927         0.571661532         0.516666710
     0.345119357         0.632608116         0.516666710
     0.391377151         0.678550065         0.516666710
     0.347553790         0.511876762         0.516666710
     0.377149880         0.452087104         0.516666710
     0.391302943         0.345193028         0.516666710
     0.345055163         0.391123652         0.516666710
     0.511924446         0.296404362         0.516666710
     0.638580024         0.293843329         0.516666710
     0.730114877         0.384723783         0.516666710
     0.728275299         0.511905372         0.516666710
     0.730179012         0.639149249         0.516666710
     0.638646781         0.730024815         0.516666710
     0.511934459         0.727400899         0.516666710
     0.293757021         0.639086604         0.516666710
     0.385198534         0.293790936         0.516666710
     0.295603037         0.511900187         0.516666710
     0.385264397         0.729952931         0.516666710
     0.293693662         0.384651244         0.516666710

KPOINTS:

Code: Select all

K-Spacing Value to Generate K-Mesh: 0.000
0
Gamma
   10   10   1

POTCAR:
grep VRHFIN POTCAR

Code: Select all

POTCAR:     4:	   VRHFIN =Cu: d10 p1
POTCAR:  2581:	   VRHFIN =N: s2p3
POTCAR:  4931:	   VRHFIN =C: s2p2
POTCAR:  7249:	   VRHFIN =H: ultrasoft test

The add files section is not allowing me to add the other files, so I am adding OUTCAR, vasp.out, slurm_error and full potcar through G-drive.
https://drive.google.com/drive/folders/ ... share_link

I will be grateful if you kindly show some way.

Posted: **Mon Apr 03, 2023 8:33 am**

Dear rudrabanerjee,

I was not able to reproduce this error so far. Could you please provide the list of libraries and compilers you use?

Here are some things you could try:
- use VASP 6 instead of VASP 5.4.4, if you have access
- it looks like you system is not periodic in x and y directions, so there is no need to sample the k-points along these axis
- perform a calculation with ISPIN = 1 first and then restart the spin-polarized calculation with the converged charge density
- remove NCORE = 3 tag or set NCORE = 1

My Community

2d system stoping without any error in OUTCAR

2d system stoping without any error in OUTCAR

Re: 2d system stoping without any error in OUTCAR