[CP2K-user] [CP2K:17555] Re: unknown subsection CONTROL of section PW_DFT

[ma455...@gmail.com]

Hi Gengsin,

Maybe your cp2k was not compiled with Sirius library.

Thanks,
Hongyang

在2022年8月26日星期五 UTC+10 12:58:54<gengxi... at gmail.com> 写道：

> 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 <http://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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