diff --git a/docs/advanced/input_files/kpt.md b/docs/advanced/input_files/kpt.md index 9c0eb336b1..853a3dc340 100644 --- a/docs/advanced/input_files/kpt.md +++ b/docs/advanced/input_files/kpt.md @@ -8,7 +8,7 @@ ABACUS uses periodic boundary conditions for both crystals and finite systems. F ## Gamma-only Calculations -In ABACUS, we offer th option of running gamma-only calculations for LCAO basis by setting [gamma_only](./input-main.md#gamma_only) to be 1. Due to details of implementation, gamma-only calculation will be slightly faster than running a non gamma-only calculation and explicitly setting gamma point to be the only the k-point, but the results should be consistent. +In ABACUS, we offer the option of running gamma-only calculations for LCAO basis by setting [gamma_only](./input-main.md#gamma_only) to be 1. Due to details of implementation, gamma-only calculation will be slightly faster than running a non gamma-only calculation and explicitly setting gamma point to be the only the k-point, but the results should be consistent. > If gamma_only is set to 1, the KPT file will be overwritten. So make sure to turn off gamma_only for multi-k calculations. @@ -23,7 +23,7 @@ method to generate k-mesh, and the following is an example input k-point (`KPT`) K_POINTS //keyword for start 0 //total number of k-point, `0' means generate automatically Gamma //which kind of Monkhorst-Pack method, `Gamma' or `MP' -2 2 2 0 0 0 //first three number: subdivisions along recpri. vectors +2 2 2 0 0 0 //first three number: subdivisions along reciprocal vectors //last three number: shift of the mesh ``` @@ -63,8 +63,8 @@ Direct //`Direct' or `Cartesian' coordinate ## Band structure calculations ABACUS uses specified high-symmetry directions of the Brillouin zone for band structure -calculations. The third line of k-point file should start with ‘Line’ or ‘Line_Cartesian’ for -line mode. ‘Line’ means the positions below are in Direct coordinates, while ‘Line_Cartesian’ +calculations. The third line of k-point file should start with 'Line' or 'Line_Cartesian' for +line mode. 'Line' means the positions below are in Direct coordinates, while 'Line_Cartesian' means in Cartesian coordinates: ```