- I optimized a slab system using vasp.5.4.1 on the server of our own institution. However, when I tried to do the same calculation using vasp.5.4.4 on a new computer cluster, it diverged. The input files and OUTCAR, OSZICAR, stdout files are uploaded in . "runvasp.sh" is the script file to submit the job.
- Then, I tried to solve this problem by reducing one electron from the system. In the previous OUTCAR, NELECT=1281. So I set NELECT=1280 in the INCAR, and calculated again. But VASP reported an error as below:
The input files and OUTCAR, stdout files are in . I have also tried with LDIPOL=.FALSE. But it still diverged.| LDIPOL = .TRUE. must be selected only for cubic supercells, since |
| the quadrupole corrections are currently only implemented for this |
| specific geometry. |
| Please change your box, or set LDIPOL=.FALSE. |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- |