[CP2K-user] [CP2K:17554] unknown subsection CONTROL of section PW_DFT
Gengxin Liu
gengxinliu666 at gmail.com
Fri Aug 26 02:58:54 UTC 2022
Dear all,
I download an example named CH4.cp2k.in from dcccc
<https://github.com/dcccc>/*Plane_Wave_DFT
<https://github.com/dcccc/Plane_Wave_DFT> *and try to run it with cp2k 8.1.
But a mistake occured as shown in the title. I checked the subsection
CONTROL, but no mistake was found. I run cp2k with the following commands, *mpirun
-ordered-output cp2k.psmp -i CH4.cp2k.in > CH4.out . *The CONTROL part of
input file is shown as follow. Could someone help?
&PW_DFT
&CONTROL
PROCESSING_UNIT cpu
STD_EVP_SOLVER_TYPE lapack
GEN_EVP_SOLVER_TYPE lapack
VERBOSITY 1
CYCLIC_BLOCK_SIZE 32
&END CONTROL
&PARAMETERS
ELECTRONIC_STRUCTURE_METHOD pseudopotential
SMEARING_WIDTH 0.00
NUM_MAG_DIMS 3
SPIN_ORBIT false
GK_CUTOFF 5.47722557
PW_CUTOFF 10.95445115
ENERGY_TOL 1e-10
POTENTIAL_TOL 1e-8
NUM_DFT_ITER 100
NGRIDK 1 1 1
&END PARAMETERS
&ITERATIVE_SOLVER
ENERGY_TOLERANCE 1e-5
NUM_STEPS 200
SUBSPACE_SIZE 4
TYPE davidson
CONVERGE_BY_ENERGY 1
&END ITERATIVE_SOLVER
&MIXER
TYPE broyden1
MAX_HISTORY 8
BETA 0.6
&END MIXER
&END PW_DFT
Sincerely,
Gengxin
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