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lines changed Original file line number Diff line number Diff line change 1+ INPUT_PARAMETERS
2+ #Parameters (1.General)
3+ suffix autotest
4+ calculation nscf
5+ ntype 1
6+ nbands 6
7+ symmetry 0
8+ pseudo_dir ../tools/PP_ORB/
9+ read_file_dir ./
10+
11+ #Parameters (2.Iteration)
12+ ecutwfc 20
13+ scf_thr 1e-8
14+ scf_nmax 100
15+
16+ #out_chg 1
17+ init_chg file
18+ out_band 1
19+ out_dos 1
20+ pw_diag_thr 0.00001
21+
22+ #Parameters (3.Basis)
23+ basis_type pw
24+
25+ #Parameters (4.Smearing)
26+ smearing_method gauss
27+ smearing_sigma 0.002
28+
29+ #Parameters (5.Mixing)
30+ mixing_type plain
31+ mixing_beta 0.7
32+
33+ mem_saver 1
Original file line number Diff line number Diff line change 1+ K_POINTS
2+ 2
3+ Line
4+ 0.5 0.5 0.5 5
5+ 0.0 0.0 0.0 1
Load Diff Large diffs are not rendered by default.
Original file line number Diff line number Diff line change 1+ ATOMIC_SPECIES
2+ Si 14 Si.pz-vbc.UPF
3+
4+ LATTICE_CONSTANT
5+ 10.2 // add lattice constant
6+
7+ LATTICE_VECTORS
8+ 0.5 0.5 0.0
9+ 0.5 0.0 0.5
10+ 0.0 0.5 0.5
11+
12+ ATOMIC_POSITIONS
13+ Direct
14+
15+ Si // Element type
16+ 0.0 // magnetism
17+ 2
18+ 0.00 0.00 0.00 1 1 1
19+ 0.25 0.25 0.25 1 1 1
Original file line number Diff line number Diff line change 1+ Test the output of bands and dos with key word "mem_saver"
2+
Original file line number Diff line number Diff line change 1+ totaldosref 1190.44
2+ totalbandref 243.274815
3+ totaltimeref
Original file line number Diff line number Diff line change 2929106_PW_PU_chargemixing
3030107_PW_OB_outputbands
3131107_PW_OD_outputdos
32+ 107_PW_OBOD_MemSaver
3233107_PW_outWfcR
3334107_PW_outWfcPw
3435108_PW_RE
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