Test: correct the INPUT of examples/scf/lcao_Cu and the reference of … · deepmodeling/abacus-develop@c650aa8 · GitHub

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pxlxingliang

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kirk0830

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

Co-authored-by: root <pxlxingliang> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

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+5-6Lines changed: 5 additions & 6 deletions

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  • bsse/water
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‎examples/bsse/water/result.ref‎

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+5-5Lines changed: 5 additions & 5 deletions

Original file line number	Diff line number	Diff line change
@@ -1,5 +1,5 @@
1		- -13.31798074740440
2		- E_H2O: -466.1225988776397
3		- E_O: -427.6271689751553
4		- E_H1: -12.58872469295076
5		- E_H2: -12.58872446212924
	1	+ -13.49968292248493
	2	+ E_H2O: -466.1225988772539
	3	+ E_O: -427.5222287307378
	4	+ E_H1: -12.55034372743879
	5	+ E_H2: -12.55034349659238

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‎examples/scf/lcao_Cu/INPUT‎

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-1Lines changed: 0 additions & 1 deletion

Original file line number	Diff line number	Diff line change
@@ -4,7 +4,6 @@ orbital_dir ../../../tests/PP_ORB
4	4	nbands 10
5	5
6	6	calculation scf
7		- ecutwfc 100
8	7	ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
9	8	scf_thr 1.0e-8
10	9	scf_nmax 100

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