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mohanchenmohanchen
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keep updating HSE examples
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10 files changed

+16
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‎tests/integrate/501_NO_GO_S1_HSE/INPUT‎

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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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# Force and Stress
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cal_force 1
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cal_stress 1
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#Parameters (2.PW)
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ecutwfc 5
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scf_thr 1e-7

‎tests/integrate/501_NO_GO_S1_HSE/result.ref‎

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etotref -428.9942827110014605
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etotperatomref -142.9980942370
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totaltimeref 2.25
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totalforceref 30.937113
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totalstressref 256.779922
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totaltimeref 2.76

‎tests/integrate/502_NO_GO_S2_HSE/INPUT‎

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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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# Force and Stress
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cal_force 1
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cal_stress 1
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#Parameters (2.PW)
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ecutwfc 5
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scf_thr 1e-7

‎tests/integrate/502_NO_GO_S2_HSE/result.ref‎

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etotref -448.7146661013192
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etotref -448.7146661013188691
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etotperatomref -149.5715553671
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totaltimeref 2.37
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totalforceref 33.612992
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totalstressref 825.537129
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totaltimeref 2.91

‎tests/integrate/508_NO_KP_CR_HSE/INPUT‎ renamed to ‎tests/integrate/507_NO_KP_CR_HSE/INPUT‎

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‎tests/integrate/508_NO_KP_CR_HSE/KPT‎ renamed to ‎tests/integrate/507_NO_KP_CR_HSE/KPT‎

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‎tests/integrate/508_NO_KP_CR_HSE/README‎ renamed to ‎tests/integrate/507_NO_KP_CR_HSE/README‎

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‎tests/integrate/508_NO_KP_CR_HSE/STRU‎ renamed to ‎tests/integrate/507_NO_KP_CR_HSE/STRU‎

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‎tests/integrate/508_NO_KP_CR_HSE/result.ref‎ renamed to ‎tests/integrate/507_NO_KP_CR_HSE/result.ref‎

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‎tests/integrate/508_NO_KP_CR_HSE/threshold‎ renamed to ‎tests/integrate/507_NO_KP_CR_HSE/threshold‎

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