[CP2K:10502] Something confusing in the calculation of bilayer graphene
Tianshu Jiang in Beijing
jts2t... at gmail.com
Fri Jul 13 03:03:38 UTC 2018
Hi, jgh
Thanks for your reply !
Do you mean that I cannot do such a calculation using the current CP2K
version ? Or I need to change the position of all k-points ?
Waiting for your more detailed response.
Meanwhile, I also have interest in defective graphene. But in mu
calculation in CP2K, if I use a supercell to calculate the band structure
of graphene,
the SCF doesn't converge. I have found a paper relating the calculation of
band structure in graphene and h-BN, but the code they use is VASP.
Their simulation also select a supercell and a 12*12*1 k-mesh.
I want to know does there exists the corresponding setting in CP2K ? How
should I find ?
I would appreciate your patient reply !
在 2018年7月12日星期四 UTC+8下午3:14:31，jgh写道：
>
> Hi
>
> this is still a rather untested option in CP2K. It might well
> be that for non-cubic cells there are still problems with the
> definition of k-point paths. This is especially true for older
> versions (pre 5.1).
> You can try to compare to the results if you use the special
> points in the SCF settings.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie C FAX : ++41 44 635 6838
> Universität Zürich E-mail: hut... at chem.uzh.ch
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----
> To: "cp2k" <cp... at googlegroups.com <javascript:>>
> From: "Tianshu Jiang in Beijing"
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 07/11/2018 08:53AM
> Subject: [CP2K:10502] Something confusing in the calculation of bilayer
> graphene
>
> Hi everyone,
> I have been trying to calculate the band structure of bilayer graphene
> using CP2k 4.1. The input file follow the tutorial band structure of
> graphene , and is listed in the following
>
> &GLOBAL
> PROJECT twoLayerGraphBS_z18
> RUN_TYPE ENERGY
> PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> POTENTIAL_FILE_NAME POTENTIAL
>
> &POISSON
> PERIODIC XYZ
> &END POISSON
> &QS
> EXTRAPOLATION USE_GUESS
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-6
> MAX_SCF 300
>
> ADDED_MOS 2
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 300
> &END SMEAR
> &DIAGONALIZATION
> ALGORITHM STANDARD
> EPS_ADAPT 0.01
> &END DIAGONALIZATION
> &MIXING
> METHOD BROYDEN_MIXING
> ALPHA 0.2
> BETA 1.5
> NBROYDEN 8
> &END MIXING
> &END SCF
>
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> &KPOINTS
> SCHEME MONKHORST-PACK 3 3 1
> SYMMETRY OFF
> WAVEFUNCTIONS REAL
> FULL_GRID .TRUE.
> PARALLEL_GROUP_SIZE 0
> &BAND_STRUCTURE
> ADDED_MOS 6
> FILE_NAME graph_z18.bs
> &KPOINT_SET
> UNITS CART_BOHR
> SPECIAL_POINT 0.0 0.0 0.0
> SPECIAL_POINT 1./2. 0.0 0.0
> SPECIAL_POINT 2./3. 1./3. 0.0
> SPECIAL_POINT 0.0 0.0 0.0
> NPOINTS 80
> &END
> &END BAND_STRUCTURE
> &END KPOINTS
> &PRINT
> &E_DENSITY_CUBE ON
> STRIDE 1 1 1
> &END E_DENSITY_CUBE
> &END PRINT
> &END DFT
> &SUBSYS
> &CELL
> ABC [angstrom] 2.4612 2.4612 21.0
> ALPHA_BETA_GAMMA 90. 90. 60.
> SYMMETRY HEXAGONAL
> PERIODIC XYZ
> MULTIPLE_UNIT_CELL 1 1 1
> &END CELL
> &TOPOLOGY
> MULTIPLE_UNIT_CELL 1 1 1
> &END TOPOLOGY
> &COORD
> SCALED
> C 1./3. 1./3. 0.
> C 2./3. 2./3. 0.
> C 2./3. 2./3. 1./6.
> C 3./3. 3./3. 1./6.
> &END
> &KIND C
> ELEMENT C
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q4
> &END KIND
> &END SUBSYS
>
> &END FORCE_EVAL
>
>
>
>
> And the band structure I plotted is as follows
> The k-point path I choose is : \gamma->M->K->\gamma. There should not
> exist band gap near the point K and the profile of the line near point K
> should be parabola.
> Does anyone know where is the problem in my calculation setting ?
>
> Thanks for any kind response !
>
>
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