[CP2K-user] [CP2K:22371] This crashes, and I don't understand why

[Thomas Kühne]

Dear Jonathan,

the calculation does not fail because of the geometry optimization itself.
The input requests both

  ADDED_MOS 20

and orbital transformation through the &OT section. CP2K does not implement
OT with ADDED_MOS /= 0 and therefore aborts with

  OT with ADDED_MOS/=0 not implemented

For a ground-state geometry optimization, remove ADDED_MOS. OT optimizes the
occupied subspace and does not require additional virtual orbitals:

&SCF
  MAX_SCF 200
  EPS_SCF 1.0E-8
  SCF_GUESS ATOMIC
  &OT
    PRECONDITIONER FULL_SINGLE_INVERSE
    MINIMIZER DIIS
  &END OT
&END SCF

If you actually need 20 unoccupied orbitals, remove the &OT section and use
conventional diagonalization instead, keeping ADDED_MOS 20.

There is also a separate periodicity mismatch in the input. Because &POISSON
uses PERIODIC NONE, add PERIODIC NONE to &CELL as well:

&CELL
  A 30.0 0.0 0.0
  B 0.0 30.0 0.0
  C 0.0 0.0 30.0
  PERIODIC NONE
&END CELL

For this isolated, elongated molecule I would also center the coordinates in
the box using &TOPOLOGY / &CENTER_COORDINATES.

I reproduced the abort and verified that removing ADDED_MOS allows CP2K to
pass the failing OT initialization. No source-code change is required.

If the abort message did not appear in NL.out, capture both stdout and stderr,
for example:

  mpiexec -n 2 cp2k.psmp -i NL-geo-opt.inp > NL.out 2>&1

Best regards,
Thomas

> Am 20.07.2026 um 16:12 schrieb Jonathan Torstensen <jonators at gmail.com>:
> 
> Kind regards, 
> 
> Jonathan 
> 
> 
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> <NL14.xyz><BASIS_MOLOPT><NL.out><NL-geo-opt.inp>

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