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tests/01_PW/074_PW_SY_LiRH Expand file tree Collapse file tree Original file line number Diff line number Diff line change 1- INPUT_PARAMETERS
2- #Parameters (1.General)
3- suffix autotest
4- calculation scf
5- pseudo_dir ../../PP_ORB
6-
7- #ntype 1
8- symmetry 1
9- dft_functional pbe
10- #vdw_method d3_bj
11-
12- #Parameters (2.Iteration)
13- ecutwfc 20
14- scf_thr 1e-10
15- scf_nmax 128
16-
17- cal_force 1
18- cal_stress 1
19-
20- #Parameters (3.Basis)
21- basis_type pw
22- #Parameters (4.Smearing)
23- smearing_method mp
24- smearing_sigma 0.010
25-
26- #Parameters (5.Mixing)
27- mixing_type pulay
28- mixing_beta 0.2
29- # kspacing 0.05
30- mixing_gg0 1.5
31- ks_solver dav
32-
33- #relaxation (6.cell_relax)
34- force_thr_ev 0.01
35- stress_thr 2
36- relax_nmax 32
37- out_stru 1
1+ INPUT_PARAMETERS
2+ #Parameters (1.General)
3+ suffix autotest
4+ calculation scf
5+ pseudo_dir ../../PP_ORB
6+
7+ #ntype 1
8+ symmetry 1
9+ dft_functional pbe
10+ #vdw_method d3_bj
11+
12+ #Parameters (2.Iteration)
13+ ecutwfc 20
14+ scf_thr 1e-10
15+ scf_nmax 128
16+
17+ cal_force 1
18+ cal_stress 1
19+
20+ #Parameters (3.Basis)
21+ basis_type pw
22+ #Parameters (4.Smearing)
23+ smearing_method mp
24+ smearing_sigma 0.010
25+
26+ #Parameters (5.Mixing)
27+ mixing_type pulay
28+ mixing_beta 0.2
29+ # kspacing 0.05
30+ mixing_gg0 1.5
31+ ks_solver dav
32+
33+ #relaxation (6.cell_relax)
34+ force_thr_ev 0.01
35+ stress_thr 2
36+ relax_nmax 32
37+ out_stru 1
3838symmetry_prec 1e-5
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