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lines changed Original file line number Diff line number Diff line change 1- etotref -6156.9375268152816716
2- etotperatomref -3078.4687634076
3- totalforceref 2.210980
4- totalstressref 76010.262300
5- totaltimeref 3.16
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3+ totalforceref 2.221910
4+ totalstressref 76009.326543
5+ totaltimeref 8.33
Original file line number Diff line number Diff line change 1- etotref -6436.214785907474
2- etotperatomref -3218.1073929537
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2+ etotperatomref -3218.1074138927
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4- totaltimeref 9.89
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Original file line number Diff line number Diff line change 1- etotref -6445.388690278916
2- etotperatomref -3222.6943451395
1+ etotref -6445.388732745701
2+ etotperatomref -3222.6943663729
33Compare_mulliken_pass 0
44pointgroupref O_h
55spacegroupref O_h
66nksibzref 1
7- totaltimeref 12.798
7+ totaltimeref 13.14
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