[CP2K-user] [CP2K:22247] convergence issues for hybrid functional calculations (PDOS + PDOS computation)

[Lorenzo Lagasco]

Good afternoon cp2k developers,
Regarding the setup of my input for the PDOS calculation (including
inter-electronic couplings through diabatization), I encountered an unusual
convergence issue. As shown in the attached output file, the total energy
appears to "diverge" at each SCF iteration.

To address this problem, I decided to modify the restart wavefunction by
using a file generated with the *PBE+U* method, instead of one obtained
from a standard *PBE* calculation, as done in a previous test (whose input
file is also attached). However, the convergence issue still persists in
the following calculation, even after including the Hubbard correction.

    1 OT DIIS     0.80E-01 1116.7     0.00070560     -7523.8402746160
-7.52E+03
     2 OT DIIS     0.80E-01  845.8     0.84880918     -7399.9632959908
 1.24E+02
     3 OT DIIS     0.80E-01  727.7     0.01083311     -7523.3761323117
-1.23E+02
     4 OT SD       0.80E-01  701.8     0.00252773     -7524.0396643421
-6.64E-01
     5 OT SD       0.80E-01  818.3     5.64458633     -8429.2536789938
-9.05E+02
     6 OT DIIS     0.80E-01  781.6    42.41696498    150357.5229304259
 1.59E+05
     7 OT DIIS     0.80E-01  699.7     0.00163231     -7523.9647079113
-1.58E+05
     8 OT DIIS     0.80E-01  748.6     0.00216618     -7523.9831087634
-1.84E-02
     9 OT DIIS     0.80E-01  721.1     0.39080499     -7500.7599672907
 2.32E+01
    10 OT DIIS     0.80E-01  747.7     0.28233406     -7501.4764303905
-7.16E-01
    11 OT DIIS     0.80E-01  877.7     0.55308111     -7512.0745363284
-1.06E+01
    12 OT DIIS     0.80E-01  691.1     1.21327090     -7412.3714625557
 9.97E+01
    13 OT SD       0.80E-01  813.6     0.85821890     -7738.5230298085
-3.26E+02
    14 OT SD       0.80E-01  713.3    28.28919426     81675.8244234667
 8.94E+04
    15 OT SD       0.80E-01  899.3    23.78977717     83513.7146849657
 1.84E+03
    16 OT DIIS     0.80E-01  851.4    31.26519000     78050.0229091394
-5.46E+03
    17 OT SD       0.80E-01  807.5    11.92609899     27155.5632307179
-5.09E+04

In this email, I attach both input and output files of my hybrid functional
calc. According to your experience, what can be the source of the problem?
Thanks again for your help.

Best regards,
Lorenzo Lagasco

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