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For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma? Date: 2015/03/24 08:04 Name: Kuan Zhou   <kzhou003@ucr.edu> Hi, For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma? I knew for Quantum Espresso or VASP, they all have this setting for K points. Sometimes I need to force the kmesh in SCF to include Gamma. And now for my band calculation of MoS2, I found for higher bands near Gamma, it is different for my results between VASP and Openmx. So I would like to try this to see if this is the reason? Thanks very much.

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Re: For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma? ( No.1 ) Date: 2015/03/24 19:55 Name: Artem Pulkin  <artem.pulkin@epfl.ch> Use odd numbers for the K-grid. BTW, there is nothing special about Gamma point once you converged your calculation with respect to K grid size. Artem Re: For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma? ( No.2 ) Date: 2015/03/26 07:28 Name: Kuan Zhou  <kzhou003@ucr.edu> Hi Thanks for your response. But as I know from VASP experience, for hexagonal lattice, the VASP document recommends to use Gamma centered Kmesh, isn't it? But the thing is I did get the differences only at Gamma point. Do you have any suggestions in mind about what will cause this except for kmesh? I am still learning, so I am not sure about these. Thanks. Re: For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma? ( No.3 ) Date: 2015/03/30 17:47 Name: Artem Pulkin  <artem.pulkin@epfl.ch> If recommended then do use. I obtained correct (up to 10meV) MoS2 band structure at 7x7 kpoints, for example. Artem

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