SCF converged on La2O3(100), but crashed for the surface with adsorbed moelcule

[gaomin]

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

[henrique_miranda]

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

[gaomin]

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

[gaomin]

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

[henrique_miranda]

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?