[CP2K-user] [CP2K:20393] PBE0 geometric optimization not converging

[Lory Wang]

Dear CP2K experts,

I am currently experiencing difficulty in getting a geometric optimization 
test with PBE0 to converge. I am starting with a PBE relaxed structure, and 
the relaxed energy from PBE is approximately -212. From the output file 
(cp2k_full_all.out), it seems like the very first SCF step is in the 
correct energy range. However, the OT method then switches from DIIS to SD, 
and the energy diverges significantly.

     1 OT DIIS     0.15E+00  368.3     0.00789918      -212.0944035335 
-2.12E+02
     2 OT SD       0.15E+00   55.4    54.87357862     -3785.7999788923 
-3.57E+03
     3 OT SD       0.15E+00   55.1    78.83523027    -16117.9941684959 
-1.23E+04
     4 OT DIIS     0.15E+00   54.8    36.24089744     -3042.2730297100 
 1.31E+04
     5 OT SD       0.15E+00   55.1    25.41660926      -813.4054260626 
 2.23E+03
     6 OT SD       0.15E+00   55.1    35.73628016    -14638.4364940160 
-1.38E+04

I also tried different preconditioners and cutoff radii. I found that 
FULL_SINGLE_INVERSE and a cutoff radius of 6 work better (see 
cp2k_full_inverse.out), but I am still seeing energy spikes in the SCF 
cycles.
  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01  113.1     0.00645985      -213.0167602266 
-2.97E-01
     2 OT SD       0.80E-01   56.2     0.01323989      -213.9726833855 
-9.56E-01
     3 OT SD       0.80E-01   56.2     0.05110050      -219.8677669985 
-5.90E+00
     4 OT SD       0.80E-01   56.1     1.50838863      -526.6197195349 
-3.07E+02
     5 OT SD       0.80E-01   55.9     6.44077824     -3560.7235910833 
-3.03E+03
     6 OT DIIS     0.80E-01   55.9     6.93627366        -5.1310569943 
 3.56E+03
     7 OT SD       0.80E-01   56.3     0.00448314      -212.7274234258 
-2.08E+02

I have attached the full input and output files for reference. Could 
someone help me identify what I might be missing?

Thank you very much for your time and assistance.

Best regards,

Lory

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