My Community

We are encountering the following errors randomly while running a
calculation on Cluster A:

POTCAR Compatibility Issue: The error message states,
"ERROR: number of potentials on File POTCAR incompatible with number of
species INCAR: 5, POTCAR: 0."
However, both POTCAR and POSCAR files are correct, and the same
calculation runs smoothly on Cluster B without any errors.

Irregular Iteration Count in OSZICAR: On Cluster A, OSZICAR shows
inconsistencies in iteration numbers, such as jumping from 72 to 102, then
73 to 103, and so on. This issue does not occur on Cluster B.

Calculation Stopping After First Iteration: Some calculations on
Cluster A terminate after the first iteration without performing
optimization.

These issues seem specific to Cluster A. What could be causing them?

Hi,

Thanks for reaching out. This seems to be a rather strange issue. Before I discuss this with my colleagues, I would like to ask you a few more questions.

• Does this issue arise consistently on cluster A? Does the same calculation always produce the same error or is it sporadic?

• Are the input files the exact same between cluster A and cluster B when you make those comparisons?

• Are you using the same VASP version on both clusters?

• Was the VASP executable compiled with the same compilers and libraries on both clusters?

• Could you please provide a minimal reproducible example with output (standard out/error, OUTCAR) from both cluster A and cluster B?

This should help me identify the problem and find a solution.