I am trying to run a vibrational frequency calculation in VASP using IBRION=7 (I tried IBRION 5 as well). The system is a monolayer over the CsPbBr₃ (001) slab. In POSCAR I fixed all atoms of the slab while keeping the molecule fixed. Following are the relevant files:
INCAR
ENCUT = 400 EDIFF = 1E-5 NELM = 100 PREC = Medium IBRION = 7 NSW = 1 ISMEAR = 0 SIGMA = 0.05 ISYM = 0 And POSCAR(truncated),
Cs Pb Br P O N C H 1.0 17.8604221344 0.0000000000 0.0000000000 0.0000023783 17.8604335785 0.0000000000 0.0000110850 -0.0000000000 41.6234474182 Cs Pb Br P O N C H 27 36 99 1 3 1 14 14 KPOINTS
K-Spacing Value to Generate K-Mesh: 1.000 0 Monkhorst-Pack 1 1 1 0.0 0.0 0.0 Here is the latest output I got before the wall time limit was hit,
─❯ grep E0 OSZICAR 1 F= -.72975294E+03 E0= -.72975294E+03 d E =-.172387E-19 ... 123 F= -.72974738E+03 E0= -.72974738E+03 d E =-.776948E-19 124 F= -.72974529E+03 E0= -.72974529E+03 d E =-.793230E-19 I have already tried resubmitting multiple times (7 attempts × 48 hours each), but it does not converge.
What am I doing wrong, and how can I fix the convergence issue?
