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lines changed Original file line number Diff line number Diff line change @@ -8,15 +8,15 @@ symmetry 1
88pseudo_dir ../../PP_ORB
99
1010#Parameters (2.Iteration)
11- ecutwfc 70
12- scf_thr 1e-8
11+ ecutwfc 100
12+ scf_thr 1e-9
1313scf_nmax 100
1414
1515#Parameters (3.Basis)
1616basis_type pw
1717
1818out_wfc_norm 1 3*0
1919
20- kpar 2
20+ kpar 3
2121
2222pw_seed 1
Original file line number Diff line number Diff line change 1- etotref -211.8788435141108
2- etotperatomref -105.9394217571
3- wf1s1k1.cube 21.94735831
4- wf1s1k2.cube 19.65783768
5- wf1s1k3.cube 20.12130334
1+ etotref -211.8789253813293
2+ etotperatomref -105.9394626907
3+ wf1s1k1.cube 21.94720511
4+ wf1s1k2.cube 19.65846447
5+ wf1s1k3.cube 19.34110139
66pointgroupref T_d
77spacegroupref O_h
88nksibzref 3
9- totaltimeref 2.84
9+ totaltimeref 1.95
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