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scf band calculations for different number of layers Date: 2016/08/26 11:15 Name: Rohit hello, I would like to know how to set the number of layers that have to be simulated during scf band calculations. because after simulation if you open the .bulk.xyz file it shows the same arrangement of atoms. i tried to change the scf.Kgrid parameter . Does that control the number of layers ? If so does changing the n1 x n2 x n3 in scf.Kgrid reflect in .bulk.xyz in some way. or any other output files obtained. regards, Rohit Goel

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Re: scf band calculations for different number of layers ( No.1 ) Date: 2016/08/28 11:44 Name: T. Ozaki Hi, There is no functionality enabling us to control the size of supercell. The atomic coordinates of the supercell has to be prepared by a user. The keyword "scf.Kgrid" is utilized to specify the number of k-points in the BZ. Regards, TO Re: scf band calculations for different number of layers ( No.2 ) Date: 2016/08/29 13:52 Name: Rohit hello sir, Do the coordinates in the Atoms.UnitVectors define that ? Also could you tell a little about what structure gets saved in the .bulk.xyz file ? is it the supercell? if not, is there a file that stores the output supercell. Regards, Rohit Goel Re: scf band calculations for different number of layers ( No.3 ) Date: 2016/08/29 14:39 Name: T. Ozaki Hi, The structure saved in the .bulk.xyz file is the supercell generated by extending along a-, b-, c-axes by +-1. This is saved just to confirm the structure with a visualizer which accepts the xyz format. Regards, TO

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