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Copy file name to clipboardExpand all lines: docs/advanced/input_files/kpt.md
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@@ -8,7 +8,7 @@ ABACUS uses periodic boundary conditions for both crystals and finite systems. F
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## Gamma-only Calculations
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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.
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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.
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> 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.
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K_POINTS //keyword for start
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0 //total number of k-point, `0' means generate automatically
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Gamma //which kind of Monkhorst-Pack method, `Gamma' or `MP'
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2 2 2 0 0 0 //first three number: subdivisions along recpri. vectors
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2 2 2 0 0 0 //first three number: subdivisions along reciprocal vectors
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//last three number: shift of the mesh
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```
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## Band structure calculations
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ABACUS uses specified high-symmetry directions of the Brillouin zone for band structure
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calculations. The third line of k-point file should start with ‘Line’ or ‘Line_Cartesian’ for
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line mode. ‘Line’ means the positions below are in Direct coordinates, while ‘Line_Cartesian’
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calculations. The third line of k-point file should start with 'Line' or 'Line_Cartesian' for
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line mode. 'Line' means the positions below are in Direct coordinates, while 'Line_Cartesian'
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