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1 parent 2649152 commit 9e4a9b9Copy full SHA for 9e4a9b9
examples/bsse/water/result.ref
@@ -1,5 +1,5 @@
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--13.31798074740440
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-E_H2O: -466.1225988776397
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-E_O: -427.6271689751553
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-E_H1: -12.58872469295076
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-E_H2: -12.58872446212924
+-13.49968292248493
+E_H2O: -466.1225988772539
+E_O: -427.5222287307378
+E_H1: -12.55034372743879
+E_H2: -12.55034349659238
examples/scf/lcao_Cu/INPUT
@@ -4,7 +4,6 @@ orbital_dir ../../../tests/PP_ORB
nbands 10
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calculation scf
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-ecutwfc 100
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ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
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scf_thr 1.0e-8
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scf_nmax 100
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