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lines changed Original file line number Diff line number Diff line change @@ -8,15 +8,14 @@ symmetry 1
88pseudo_dir ../../PP_ORB
99
1010#Parameters (2.Iteration)
11- ecutwfc 20
12- scf_thr 1e-9
11+ ecutwfc 70
12+ scf_thr 1e-8
1313scf_nmax 100
1414
1515#Parameters (3.Basis)
1616basis_type pw
1717
1818out_wfc_norm 1 3*0
19- out_wfc_re_im 0 1 2*0
2019
2120kpar 2
2221
Original file line number Diff line number Diff line change 1- etotref -211.8032873348058
2- etotperatomref -105.9016436674
3- wf1s1k1.cube 21.94713327
4- wf1s1k2.cube 19.65692737
5- wf1s1k3.cube 20.52420057
6- wf2s1k1imag.cube -1.245726606e-07
7- wf2s1k1real.cube -1.248871899e-06
8- wf2s1k2imag.cube -10.91610253
9- wf2s1k2real.cube -9.92453528
10- wf2s1k3imag.cube 0.1940087782
11- wf2s1k3real.cube -19.11015812
1+ etotref -211.8788435141108
2+ etotperatomref -105.9394217571
3+ wf1s1k1.cube 21.94735831
4+ wf1s1k2.cube 19.65783768
5+ wf1s1k3.cube 20.12130334
126pointgroupref T_d
137spacegroupref O_h
148nksibzref 3
15- totaltimeref 1.00
9+ totaltimeref 2.84
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