CDFT error no OUTER

Yun Liu

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Jun 3, 2021, 3:59:58 PM6/3/21

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I'm a new user for CP2K, and trying to run a CDFT calculations on benzene dimer. Please find attached my input file, which has followed closely the CDFT example. I'm running cp2k v7.1.

The following error is encountered

The SCF&OUTER_SCF loop must be present for CDFT calculations.

The scf and outer_scf loops are specified in the input files, so not sure what is missing.

Any help would be appreciated.

# ====================================================

# ===== GLOBAL Section ==============================

# ====================================================

&GLOBAL

PROJECT cdft1

# RUN_TYPE MD

RUN_TYPE ENERGY

PRINT_LEVEL LOW

# WALLTIME 35500

&END GLOBAL

# ====================================================

# ===== FORCE_EVAL Section ===========================

# ====================================================

&FORCE_EVAL

METHOD Quickstep

# ====================================================

# ===== DFT Section, Subsection of FORCE_EVAL ========

# ====================================================

&DFT

MULTIP 3

LSD

BASIS_SET_FILE_NAME BASIS_MOLOPT

POTENTIAL_FILE_NAME GTH_POTENTIALS

&MGRID

CUTOFF 400

NGRIDS 4

&END MGRID

&SCF

MAX_SCF 200

EPS_SCF 1.0E-6

SCF_GUESS ATOMIC

&OT

MINIMIZER DIIS

N_DIIS 7

&END OT

&END SCF

&XC

&XC_FUNCTIONAL PBE

&END XC_FUNCTIONAL

&END XC

# ====================================================

# ===== CDFT Section, Subsection of FORCE_EVAL/DFT ===

# ====================================================

&QS

METHOD GPW

&CDFT

TYPE_OF_CONSTRAINT BECKE

ATOMIC_CHARGES TRUE

STRENGTH 1.0

TARGET 16

&ATOM_GROUP

ATOMS 1 2 3 4 5 6 7 8 9 10 11 12

COEFF 1 1 1 1 1 1 1 1 1 1 1 1

CONSTRAINT_TYPE ALPHA

# FRAGMENT_CONSTRAINT TRUE

&END ATOM_GROUP

&DUMMY_ATOMS

ATOMS 13 14 15 16 17 18 19 20 21 22 23 24

&END DUMMY_ATOMS

&OUTER_SCF ON

TYPE CDFT_CONSTRAINT

MAX_SCF 200

OPTIMIZER NEWTON_LS

&CDFT_OPT

CONTINUE_LS TRUE

&END CDFT_OPT

&END

&BECKE_CONSTRAINT

ADJUST_SIZE FALSE

CUTOFF_TYPE ELEMENT

ELEMENT_CUTOFF 6.0

CAVITY_CONFINE TRUE

CAVITY_SHAPE VDW

EPS_CAVITY 1.0E-7

IN_MEMORY TRUE

SHOULD_SKIP TRUE

&END BECKE_CONSTRAINT

&PROGRAM_RUN_INFO ON

&EACH

QS_SCF 1

&END EACH

COMMON_ITERATION_LEVELS 2

ADD_LAST NUMERIC

FILENAME test_out.out

&END

&END CDFT

&END QS

&END DFT

# ====================================================

# ===== SUBSYS Section, Subsection of Force Eval =====

# ====================================================

&SUBSYS

&CELL

ABC [angstrom] 30.0 30.0 30.0

PERIODIC NONE

&END CELL

&TOPOLOGY

COORDINATE XYZ

COORD_FILE_NAME ./benzene.xyz

&CENTER_COORDINATES

&END

&END TOPOLOGY

&KIND C

BASIS_SET DZVP-MOLOPT-GTH-q4

# BASIS_SET TZV2P-GTH

POTENTIAL GTH-PBE-q4

&END KIND

&KIND H

BASIS_SET DZVP-MOLOPT-GTH-q1

# BASIS_SET TZV2P-GTH

POTENTIAL GTH-PBE-q1

&END KIND

&END SUBSYS

&END FORCE_EVAL

Matt Watkins

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Jun 7, 2021, 1:07:19 PM6/7/21

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I suspect that you need to include a OUTER_SCF section in the SCF section as well...? I guess this could be a feature.

Yun Liu

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Jun 8, 2021, 4:10:50 AM6/8/21

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Thank you very much for the suggestions. I tried that and the following error is raised instead.

CDFT constraints must be defined in QS&CDFT

I think these constraints have been defined in the correct subsection.

Matt Watkins

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Jun 8, 2021, 8:23:45 AM6/8/21

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Not sure I'm afraid.

You can look at examples in the regtests to figure out what the syntax has to be
https://github.com/cp2k/cp2k/tree/master/tests/QS/regtest-cdft-1

for instance (other cdft folders are there too)

Matt

Yun Liu

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Jun 15, 2021, 3:42:03 AM6/15/21

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Thank you very much for the suggestions. I will have a look at the input files again.

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CDFT error no OUTER_SCF loop

Yun Liu

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Yun Liu

Matt Watkins

Yun Liu