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Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water #5536

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Merged
merged 2 commits into from
Nov 21, 2024
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Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water #5536

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Test: correct the INPUT of examples/scf/lcao_Cu and the reference of …
Nov 20, 2024
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Merge branch 'develop' into example
kirk0830 Nov 20, 2024
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10 changes: 5 additions & 5 deletions examples/bsse/water/result.ref
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Original file line number Diff line number Diff line change
@@ -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
1 change: 0 additions & 1 deletion examples/scf/lcao_Cu/INPUT
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Expand Up @@ -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
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