Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit CP2K basis/potential and SCF controls.
This skill prepares single-point RUN_TYPE ENERGY tasks only. It generates
the CP2K input file, the basis/potential mapping, and CP2K_DATA_DIR guidance.
It does not submit or execute jobs — hand off to dpdisp-submit.
CELL block)PBE, BLYP, SCAN, PADE/LDA, ...)EPS_SCF, MAX_SCF, OT vs diagonalization)MGRID/CUTOFF in Ry (plane-wave auxiliary grid for GPW)LSD flag for open-shell species| Tag | Role | Recommended |
|---|---|---|
CUTOFF | auxiliary grid, Ry | 400 for MOLOPT-SR-GTH, 600 for light atoms + accurate forces |
REL_CUTOFF | ratio cutoff | 60 (default); raise if grid warning appears |
NGRIDS | multigrid levels | 4 (default) |
EPS_DEFAULT | global QS tolerance | 1.0E-10 production, 1.0E-8 screening |
EPS_SCF | inner SCF stop | 1.0E-6 production |
SCF_GUESS | starting density | ATOMIC (cold start), RESTART (chained runs) |
OT | orbital transformation | Always use for insulators (gapped). DIIS + FULL_SINGLE_INVERSE preconditioner is the robust default. |
OUTER_SCF | outer loop for OT | MAX_SCF = 10, EPS_SCF = 1E-6 |
PRINT_LEVEL | verbosity | LOW (routine), MEDIUM (debug) |
OT rules of thumb:
OT — faster, no diagonalization.&SMEAR and ADDED_MOS.LSD .TRUE. and give a MULTIPLICITY hint.MOLOPT-SR-GTH basis sets are optimized per functional. Pair rules:
| Basis family | Potential family | Functional |
|---|---|---|
DZVP-MOLOPT-SR-GTH, TZV2P-MOLOPT-GTH | GTH-PBE-qN | PBE, PBE0, BLYP, SCAN |
DZVP-GTH-PADE, DZV-GTH-PADE | GTH-PADE-qN | LDA / Pade only |
DZVP-MOLOPT-SR-GTH | GTH-BLYP-qN | BLYP (if strict matching is desired) |
Never mix a PADE pseudopotential with a PBE basis, or vice versa — the valence electron count still works but forces and energies become inconsistent with the functional.
Data path: the distribution ships BASIS_MOLOPT, GTH_POTENTIALS,
BASIS_SET, POTENTIAL under $CP2K_DATA_DIR (typically
$CP2K_PREFIX/share/cp2k/data). Either set CP2K_DATA_DIR in the
environment or give an absolute BASIS_SET_FILE_NAME path in the input.
Anchored on the upstream CP2K regression test
tests/QS/regtest-gpw-1/H2O-noheader.inp with the modern MOLOPT basis
and PBE functional (the CP2K howto:static_calculation reference setup).
Task directory:
H2O_scf/
├── h2o.inp
└── (output: H2O-1.restart, H2O-1_0.wfn, h2o.out)
h2o.inp:
&GLOBAL
PROJECT H2O
PRINT_LEVEL LOW
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
REL_CUTOFF 60
NGRIDS 4
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 50
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC XYZ
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
Run (single-thread SMP binary):
export CP2K_DATA_DIR=$CONDA_PREFIX/share/cp2k/data # or path to your build
cp2k.ssmp -i h2o.inp -o h2o.out
grep 'SCF run converged' h2o.out — must report SCF run converged in N steps.
For the H₂O example above expect ~16 inner steps (OT + DIIS) and
a single outer SCF iteration.grep 'ENERGY| Total' h2o.out — total FORCE_EVAL ( QS ) energy.
For the H₂O example (PBE + DZVP-MOLOPT-SR-GTH, CUTOFF 400, 10 Å cubic
box) the reference value is −17.2196 Hartree ≈ −468.43 eV. A drift
1 mHa usually means CUTOFF is too low or the basis/functional do not match.
grep 'Number of electrons' h2o.out — must equal the GTH valence sum
(H₂O: 2 × 1 + 6 = 8). Mismatches indicate a wrong -qN potential
choice.grep 'REL_CUTOFF' h2o.out and check the printed grid distribution —
if the finest grid holds < 50 % of the Gaussians, raise CUTOFF (not
REL_CUTOFF).OT + metal (small-gap Cu, graphene, ...) fails to converge or converges
to a wrong density. Switch to &SCF / DIAGONALIZATION with &SMEAR and
set ADDED_MOS to 2 × occupied.< 6 Å vacuum)
have significant periodic-image interaction — for dipolar solutes use
POISSON / PERIODIC NONE / PSOLVER MT or grow the box.BASIS_SET_FILE_NAME using a relative name requires CP2K_DATA_DIR to
point at the directory that contains the file. A common error is to
point it at the parent share/cp2k-<version> instead of
share/cp2k/data; the error message prints the failed path literally,
which is the quickest way to diagnose.PBE0, HSE06) need auxiliary fit basis
(FIT3/FIT4 in BASIS_ADMM) and the &AUXILIARY_DENSITY_MATRIX_METHOD
block — out of scope for the plain-GGA static skill..inp file and data-dir guidanceCUTOFF rationale, OT vs DIAG choice)dpdisp-submit