From c650aa838c705c2bb30f7bed6c9d99c3682b279c Mon Sep 17 00:00:00 2001 From: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Date: Thu, 21 Nov 2024 09:35:39 +0800 Subject: [PATCH] Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water (#5536) Co-authored-by: root Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> --- examples/bsse/water/result.ref | 10 +++++----- examples/scf/lcao_Cu/INPUT | 1 - 2 files changed, 5 insertions(+), 6 deletions(-) diff --git a/examples/bsse/water/result.ref b/examples/bsse/water/result.ref index 899527b33b..a467e5c410 100644 --- a/examples/bsse/water/result.ref +++ b/examples/bsse/water/result.ref @@ -1,5 +1,5 @@ --13.31798074740440 -E_H2O: -466.1225988776397 -E_O: -427.6271689751553 -E_H1: -12.58872469295076 -E_H2: -12.58872446212924 +-13.49968292248493 +E_H2O: -466.1225988772539 +E_O: -427.5222287307378 +E_H1: -12.55034372743879 +E_H2: -12.55034349659238 diff --git a/examples/scf/lcao_Cu/INPUT b/examples/scf/lcao_Cu/INPUT index f62917f8cd..be96f0d9cb 100644 --- a/examples/scf/lcao_Cu/INPUT +++ b/examples/scf/lcao_Cu/INPUT @@ -4,7 +4,6 @@ orbital_dir ../../../tests/PP_ORB nbands 10 calculation scf -ecutwfc 100 ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-8 scf_nmax 100