File tree Expand file tree Collapse file tree
45_PW_DFTU_DS_S4_Thr10_XY
56_PW_DS_S4_DirectionOnly_XY
57_PW_DFTU_DS_S4_DirectionOnly_XY
58_LCAO_DS_S4_DirectionOnly_XY Expand file tree Collapse file tree Original file line number Diff line number Diff line change 1- etotref -36955.97979082348
2- etotperatomref -18477.9898954117
3- totaltimeref 41.04
1+ etotref -6366.562444245632
2+ etotperatomref -3183.2812221228
3+ totaltimeref 4.59
Original file line number Diff line number Diff line change 1- etotref -6366.564409557905
2- etotperatomref -3183.2822047790
3- totaltimeref 8.83
1+ etotref -6366.564556153681
2+ etotperatomref -3183.2822780768
3+ totaltimeref 8.42
Original file line number Diff line number Diff line change 1- etotref -6366.564541492669
2- etotperatomref -3183.2822707463
3- totaltimeref 9.60
1+ etotref -6366.564557694729
2+ etotperatomref -3183.2822788474
3+ totaltimeref 8.33
Original file line number Diff line number Diff line change 1- etotref -57343.5321841760815005
2- etotperatomref -28671.7660920880
3- totaltimeref 30.30
1+ etotref -6355.9839911528833909
2+ etotperatomref -3177.9919955764
3+ totaltimeref 4.12
Original file line number Diff line number Diff line change 1- etotref -5333.69240202835
2- etotperatomref -2666.8462010142
3- totaltimeref 5.94
1+ etotref -6368.964006945512
2+ etotperatomref -3184.4820034728
3+ totaltimeref 5.84
Original file line number Diff line number Diff line change 1- etotref -5335.077393619672
2- etotperatomref -2667.5386968098
3- totaltimeref 3.13
1+ etotref -6370.632178012706
2+ etotperatomref -3185.3160890064
3+ totaltimeref 5.78
Original file line number Diff line number Diff line change 1- etotref -5300.125715818178
2- etotperatomref -2650.062857909089
3- totaltimeref 2.0
1+ etotref -6366.564253345298
2+ etotperatomref -3183.2821266726
3+ totaltimeref 7.03
Original file line number Diff line number Diff line change 1- etotref -5299.2817777540321913
2- etotperatomref -2649.6408888770160956
3- totaltimeref 3.0
1+ etotref -6355.9593396534382919
2+ etotperatomref -3177.9796698267
3+ totaltimeref 9.42
Original file line number Diff line number Diff line change 1- etotref -6366.562695032056
2- etotperatomref -3183.2813475160
3- totaltimeref 9.08
1+ etotref -6370.632177463266
2+ etotperatomref -3185.3160887316
3+ totaltimeref 9.67
Original file line number Diff line number Diff line change 1- etotref -6366.562695032056
2- etotperatomref -3183.2813475160
3- totaltimeref 12.00
1+ etotref -6364.2658504307710245
2+ etotperatomref -3182.1329252154
3+ totaltimeref 8.18
You can’t perform that action at this time.
0 commit comments