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dyzhengdyzheng
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add test case for DFT+U in PW base
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+160
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12 files changed

+160
-1
lines changed

‎tests/integrate/160_PW_DJ_PK_PU_SO/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
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nbands 40
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calculation scf
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ecutwfc 10
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scf_thr 1.0e-4
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scf_nmax 50
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out_chg 0
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#init_chg file
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#out_dos 1
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#dos_sigma 0.05
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#out_band 1
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smearing_method gaussian
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smearing_sigma 0.01
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#force_thr_ev 0.01
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#relax_method cg
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#relax_bfgs_init 0.5
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mixing_type pulay
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mixing_beta 0.3
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mixing_restart 1e-3
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mixing_dmr 1
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mixing_gg0 1.1
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ks_solver dav_subspace
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pw_diag_ndim 2
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basis_type pw
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gamma_only 0
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noncolin 1
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lspinorb 1
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cal_force 1
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cal_stress 1
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#Parameter DFT+U
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dft_plus_u 1
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orbital_corr 2
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hubbard_u 5.0
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onsite_radius 3.0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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pw_seed 1

‎tests/integrate/160_PW_DJ_PK_PU_SO/KPT‎

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K_POINTS
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0
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Gamma
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2 1 1 0 0 0

‎tests/integrate/160_PW_DJ_PK_PU_SO/STRU‎

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ATOMIC_SPECIES
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Fe 1.000 Fe.upf
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NUMERICAL_ORBITAL
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Fe_gga_6au_100Ry_4s2p2d1f.orb
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LATTICE_CONSTANT
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8.190
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LATTICE_VECTORS
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1.00 0.50 0.50
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0.50 1.00 0.50
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0.50 0.50 1.00
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ATOMIC_POSITIONS
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Direct
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Fe
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0.0
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2
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0.00 0.00 0.00 mag 1.0 1.0 1.0
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0.51 0.51 0.51 mag 1.0 1.0 1.0
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‎tests/integrate/160_PW_DJ_PK_PU_SO/jd‎

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DFTU + NSPIN4, Fe2, multi-k case

‎tests/integrate/160_PW_DJ_PK_PU_SO/result.ref‎

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etotref -5662.3907716600897402
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etotperatomref -2831.1953858300
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totalforceref 16.203644
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totalstressref 100583.080933
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totaltimeref 1.15

‎tests/integrate/160_PW_DJ_PK_PU_SO_GPU/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
3+
nbands 40
4+
5+
calculation scf
6+
ecutwfc 10
7+
scf_thr 1.0e-4
8+
scf_nmax 50
9+
out_chg 0
10+
11+
#init_chg file
12+
#out_dos 1
13+
#dos_sigma 0.05
14+
#out_band 1
15+
16+
smearing_method gaussian
17+
smearing_sigma 0.01
18+
19+
#force_thr_ev 0.01
20+
#relax_method cg
21+
#relax_bfgs_init 0.5
22+
23+
mixing_type pulay
24+
mixing_beta 0.3
25+
mixing_restart 1e-3
26+
mixing_dmr 1
27+
mixing_gg0 1.1
28+
29+
ks_solver dav_subspace
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pw_diag_ndim 2
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basis_type pw
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gamma_only 0
33+
noncolin 1
34+
lspinorb 1
35+
cal_force 1
36+
cal_stress 1
37+
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#Parameter DFT+U
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dft_plus_u 1
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orbital_corr 2
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hubbard_u 5.0
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onsite_radius 3.0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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pw_seed 1
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device cpu

‎tests/integrate/160_PW_DJ_PK_PU_SO_GPU/KPT‎

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K_POINTS
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0
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Gamma
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2 1 1 0 0 0

‎tests/integrate/160_PW_DJ_PK_PU_SO_GPU/STRU‎

Lines changed: 22 additions & 0 deletions
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ATOMIC_SPECIES
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Fe 1.000 Fe.upf
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4+
NUMERICAL_ORBITAL
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Fe_gga_6au_100Ry_4s2p2d1f.orb
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7+
LATTICE_CONSTANT
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8.190
9+
10+
LATTICE_VECTORS
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1.00 0.50 0.50
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0.50 1.00 0.50
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0.50 0.50 1.00
14+
ATOMIC_POSITIONS
15+
Direct
16+
17+
Fe
18+
0.0
19+
2
20+
0.00 0.00 0.00 mag 1.0 1.0 1.0
21+
0.51 0.51 0.51 mag 1.0 1.0 1.0
22+

‎tests/integrate/160_PW_DJ_PK_PU_SO_GPU/jd‎

Lines changed: 1 addition & 0 deletions
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DFTU + NSPIN4, Fe2, multi-k case

‎tests/integrate/160_PW_DJ_PK_PU_SO_GPU/result.ref‎

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etotref -5662.3922501453689620
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etotperatomref -2831.1961250727
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totalforceref 16.358498
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totalstressref 100581.507470
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totaltimeref 2.63

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