From 8b7305bbd00632486c94ef3224850f6584d15de2 Mon Sep 17 00:00:00 2001 From: weiqingzhou Date: Thu, 18 Jan 2024 13:33:26 +0800 Subject: [PATCH 1/2] to avoid the misunderstanding in docs --- docs/quick_start/hands_on.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/quick_start/hands_on.md b/docs/quick_start/hands_on.md index d63c6b0232..40ce1c3f9f 100644 --- a/docs/quick_start/hands_on.md +++ b/docs/quick_start/hands_on.md @@ -57,7 +57,7 @@ basis_type lcao calculation scf # this is the key parameter telling abacus to do a scf calculation ``` -The pseudopotential files of `Mg_ONCV_PBE-1.0.upf` and `O_ONCV_PBE-1.0.upf` should be provided under the directory of `pseudo_dir`, and the orbital files `Mg_gga_8au_100Ry_4s2p1d.orb` and `O_gga_8au_100Ry_2s2p1d.orb` under the directory of `orbital_dir`. The pseudopotential and orbital files can be downloaded from the [ABACUS website](http://abacus.ustc.edu.cn/pseudo/list.htm). +The pseudopotential files of `Mg_ONCV_PBE-1.0.upf` and `O_ONCV_PBE-1.0.upf` should be provided under the directory of `pseudo_dir` defined in `INPUT` (Default directory is "./"), and the orbital files `Mg_gga_8au_100Ry_4s2p1d.orb` and `O_gga_8au_100Ry_2s2p1d.orb` under the directory of `orbital_dir` also defined in `INPUT` (Default directory is "./"). The pseudopotential and orbital files can be downloaded from the [ABACUS website](http://abacus.ustc.edu.cn/pseudo/list.htm). The final mandatory input file is called `KPT`, which sets the reciprocal space k-mesh. Below is an example: From 77f3a05657a1458d6487972d0d9575436ee88463 Mon Sep 17 00:00:00 2001 From: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Date: Thu, 18 Jan 2024 13:48:55 +0800 Subject: [PATCH 2/2] Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai --- docs/quick_start/hands_on.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/quick_start/hands_on.md b/docs/quick_start/hands_on.md index 40ce1c3f9f..2e0e768169 100644 --- a/docs/quick_start/hands_on.md +++ b/docs/quick_start/hands_on.md @@ -57,7 +57,7 @@ basis_type lcao calculation scf # this is the key parameter telling abacus to do a scf calculation ``` -The pseudopotential files of `Mg_ONCV_PBE-1.0.upf` and `O_ONCV_PBE-1.0.upf` should be provided under the directory of `pseudo_dir` defined in `INPUT` (Default directory is "./"), and the orbital files `Mg_gga_8au_100Ry_4s2p1d.orb` and `O_gga_8au_100Ry_2s2p1d.orb` under the directory of `orbital_dir` also defined in `INPUT` (Default directory is "./"). The pseudopotential and orbital files can be downloaded from the [ABACUS website](http://abacus.ustc.edu.cn/pseudo/list.htm). +The pseudopotential files of `Mg_ONCV_PBE-1.0.upf` and `O_ONCV_PBE-1.0.upf` should be provided under the directory of `pseudo_dir` defined in `INPUT` (the default directory is "./"), and the orbital files `Mg_gga_8au_100Ry_4s2p1d.orb` and `O_gga_8au_100Ry_2s2p1d.orb` under the directory of `orbital_dir` also defined in `INPUT` (the default directory is "./"). The pseudopotential and orbital files can be downloaded from the [ABACUS website](http://abacus.ustc.edu.cn/pseudo/list.htm). The final mandatory input file is called `KPT`, which sets the reciprocal space k-mesh. Below is an example: