[CP2K:10502] Something confusing in the calculation of bilayer graphene

[Tianshu Jiang in Beijing]

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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