[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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