My Community

Dear All,

I want to do single point caclualtion by using soft potential.
The inputs and outcar are attached.

While the SCF goes well for La2O3(100) surface, while when I put CH4 and O2 molecule on the surface,

===========================
| GSD%LWWORK 170752 1 7680 1280 |
| ERROR in subspace rotation PDSYEVX/ PZHEEVX: not enough eigenvalues |
| found 21080 1280 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
===========================

I have tried to modify the NCORE, PREC, LREAL,ALGO and SIGMA, but they did not work.

Is there anyone who can give some advise?


Thank you.
Min

Which values of ALGO did you try?
Could you share the OUTCARs for those runs?

ALGO=48 (normal)
I also tried fast and all
i am sorry that my outcar was overwritten.
i will do again and upload

Hi, I uploaded the OUTCAR with algo=all an algo=normal

I just realized that you are doing a magnetic calculation (ISPIN=2) without specifying initial magnetic moments (MAGMOM).
If you don't want to consider a spin-polarizes calculation, then I would recommend not setting ISPIN=2 in the INCAR file.

Does the problem disappear if you set initial magnetic moments (MAGMOM) or set ISPIN=1?