From dd6d2c7b6bdf3a5fc7f4ad97c981a34a11f0c0eb Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 23 Nov 2022 10:55:24 +0800 Subject: [PATCH] update abacus input file --- ABACUS/MgO_LCAO/optimization/STRU | 16 ++++++++-------- ABACUS/MgO_PW/optimization/STRU | 16 ++++++++-------- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/ABACUS/MgO_LCAO/optimization/STRU b/ABACUS/MgO_LCAO/optimization/STRU index 0dfcd2c..3e9d80f 100644 --- a/ABACUS/MgO_LCAO/optimization/STRU +++ b/ABACUS/MgO_LCAO/optimization/STRU @@ -19,15 +19,15 @@ Direct Mg 0.0 4 -0.0 0.0 0.0 0 0 0 -0.0 0.5 0.5 0 0 0 -0.5 0.0 0.5 0 0 0 -0.5 0.5 0.0 0 0 0 +0.0 0.0 0.0 1 1 1 +0.0 0.5 0.5 1 1 1 +0.5 0.0 0.5 1 1 1 +0.5 0.5 0.0 1 1 1 O 0.0 4 -0.5 0.0 0.0 0 0 0 -0.5 0.5 0.5 0 0 0 -0.0 0.0 0.5 0 0 0 -0.0 0.5 0.0 0 0 0 +0.5 0.0 0.0 1 1 1 +0.5 0.5 0.5 1 1 1 +0.0 0.0 0.5 1 1 1 +0.0 0.5 0.0 1 1 1 diff --git a/ABACUS/MgO_PW/optimization/STRU b/ABACUS/MgO_PW/optimization/STRU index 6bd8a1a..23584ea 100644 --- a/ABACUS/MgO_PW/optimization/STRU +++ b/ABACUS/MgO_PW/optimization/STRU @@ -15,15 +15,15 @@ Direct Mg 0.0 4 -0.0 0.0 0.0 0 0 0 -0.0 0.5 0.5 0 0 0 -0.5 0.0 0.5 0 0 0 -0.5 0.5 0.0 0 0 0 +0.0 0.0 0.0 1 1 1 +0.0 0.5 0.5 1 1 1 +0.5 0.0 0.5 1 1 1 +0.5 0.5 0.0 1 1 1 O 0.0 4 -0.5 0.0 0.0 0 0 0 -0.5 0.5 0.5 0 0 0 -0.0 0.0 0.5 0 0 0 -0.0 0.5 0.0 0 0 0 +0.5 0.0 0.0 1 1 1 +0.5 0.5 0.5 1 1 1 +0.0 0.0 0.5 1 1 1 +0.0 0.5 0.0 1 1 1 -- Gitee