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lines changed Original file line number Diff line number Diff line change @@ -7,8 +7,8 @@ calculation scf
77symmetry 1
88
99#Parameters (2.Iteration)
10- ecutwfc 50
11- scf_thr 1e-7
10+ ecutwfc 60
11+ scf_thr 1e-6
1212scf_nmax 100
1313cal_force 0
1414cal_stress 0
Original file line number Diff line number Diff line change 11K_POINTS
220
33Gamma
4- 3 3 3 0 0 0
4+ 2 2 1 0 0 0
Original file line number Diff line number Diff line change 1- Test the various energies obtained when using rdmft to calculate solid Si, KPT is 232
1+ Test the various energies obtained when using rdmft to calculate solid Si, KPT is 221
Original file line number Diff line number Diff line change 1- etotref -207.1958885866771709
2- etotperatomref -103.5979442933
3- pointgroupref T_d
4- spacegroupref O_h
5- nksibzref 4
1+ etotref -201.4138882681562848
2+ etotperatomref -100.7069441341
3+ pointgroupref BvK
4+ spacegroupref BvK
5+ nksibzref 3
66
77The following energy units are in Rydberg:
8- E_TV_RDMFT_ref 4.8778919898
9- E_hartree_RDMFT_ref 1.2469125524
10- Exc_cwp22_RDMFT_ref -4.4536562666
11- E_Ewald_ref -16.8997586085
8+ E_TV_RDMFT_ref 5.2788851446
9+ E_hartree_RDMFT_ref 1.3622516604
10+ Exc_cwp22_RDMFT_ref -4.5448173113
11+ E_Ewald_ref -16.8997585734
1212E_entropy_ref -0.0000000000
1313E_descf_ref 0.0000000000
14- Etotal_RDMFT_ref -15.2286103330
15- Exc_ksdft_ref -2.4587890515
16- E_exx_ksdft_ref -1.9948670726
14+ Etotal_RDMFT_ref -14.8034390797
15+ Exc_ksdft_ref -2.4788985117
16+ E_exx_ksdft_ref -2.0657389944
1717
18- totaltimeref 152.65
18+ totaltimeref 84.45
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