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add OW test in 02_NAO_Gamma 023_NO_GO_NVT_OW
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‎docs/advanced/input_files/input-main.md‎

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@@ -1681,14 +1681,14 @@ These variables are used to control the output of properties.
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- **Type**: Integer
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- **Availability**: Numerical atomic orbital basis
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- **Description**: Whether to output the wavefunction coefficients into files in the folder `OUT.${suffix}`. The files are named as `WFC_{GAMMA|K}{index of K point}`, and if [out_app_flag](#out_app_flag) is false, the file name will also contains `_ION{ION step}`, where `ION step` is the index of ionic step:
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- **Description**: Whether to output the electronci wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{s}{spin index}{k(optinal)}{k-point index}{g(optional)}{geometry index1}{_nao} + {".txt"/".dat"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and 's12' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled. In addition, if 'gamma_only' is set to 0, then the optinoal k-point sampling index appears with the k-point index attached to the electronic wave function file names. Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optinal 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the wave functions accumulate during ionic steps.
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- 0: no output
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- 1: (txt format)
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- gamma-only: `WFC_NAO_GAMMA1_ION1.txt` or `WFC_NAO_GAMMA1.txt`, ...;
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- non-gamma-only: `WFC_NAO_K1_ION1.txt` or `WFC_NAO_K1.txt`, ...;
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- gamma-only: `wfs1_nao.txt` or `wfs2_nao.txt`, ...;
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- non-gamma-only: `wfs1k1_nao.txt` or `wfs1k2_nao.txt`, ...;
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- 2: (binary format)
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- gamma-only: `WFC_NAO_GAMMA1_ION1.dat` or `WFC_NAO_GAMMA1.dat`, ...;
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- non-gamma-only: `WFC_NAO_K1_ION1.dat` or `WFC_NAO_K1.dat`, ....
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- gamma-only: `wfs1_nao.dat` or `wfs2_nao.dat`, ...;
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- non-gamma-only: `wfs1k1_nao.dat` or `wfs1k2_nao.dat`, ....
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The corresponding sequence of the orbitals can be seen in [Basis Set](../pp_orb.md#basis-set).
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‎source/module_io/write_wfc_nao.cpp‎

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@@ -74,7 +74,7 @@ std::string wfc_nao_gen_fname(const int out_type,
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std::string istep_block
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= (istep >= 0 && (!out_app_flag))
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? "g" + std::to_string(istep + 1)
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: ""; // only when istep >= 0 and out_app_flag is true will write each wfc to a separate file
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: ""; // only when istep >= 0 and out_app_flag is false will write each wfc to a separate file
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std::string suffix_block;
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if (out_type == 1)

‎tests/02_NAO_Gamma/023_NO_GO_NVT/INPUT‎

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‎tests/02_NAO_Gamma/023_NO_GO_NVT/README‎

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‎tests/02_NAO_Gamma/023_NO_GO_NVT/result.ref‎

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‎tests/02_NAO_Gamma/023_NO_GO_NVT_OW/INPUT‎

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INPUT_PARAMETERS
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# general
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calculation md
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md_nstep 2
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basis_type lcao
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gamma_only 1
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nbands 8
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# scf
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ecutwfc 20
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scf_nmax 20
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scf_thr 1E-7
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# solver
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ks_solver genelpa
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mixing_type broyden
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mixing_beta 0.7
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# force and stress
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cal_force 1
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force_thr_ev 1.0e-3
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cal_stress 1
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stress_thr 1e-6
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# md parameters
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md_type nvt
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md_tchain 4
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md_tfirst 10
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md_dt 1
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md_restart 0
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# input and output
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init_vel 1
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out_wfc_lcao 1
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out_app_flag 1
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# directories
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suffix autotest
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read_file_dir ./
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB

‎tests/02_NAO_Gamma/023_NO_GO_NVT_OW/README‎

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MD-NVT-NHC of Si2 with gamma only, 3 step
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out_wfc_lcao=1 and out_app_flag=1
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‎tests/02_NAO_Gamma/023_NO_GO_NVT/STRU‎ renamed to ‎tests/02_NAO_Gamma/023_NO_GO_NVT_OW/STRU‎

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ATOMIC_SPECIES
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Si 1 Si_ONCV_PBE-1.0.upf
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Si 14 Si_dojo_nsoc.upf
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NUMERICAL_ORBITAL
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Si_gga_8au_60Ry_2s2p1d.orb
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Si_dojo_6au_sz.orb
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LATTICE_CONSTANT
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10.2

‎tests/02_NAO_Gamma/023_NO_GO_NVT_OW/result.ref‎

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etotref -183.6640641450765
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etotperatomref -91.8320320725
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totalforceref 3.980624
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totalstressref 6288.648153
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Compare_wfc_lcao_pass 0
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totaltimeref 0.95

‎tests/02_NAO_Gamma/023_NO_GO_NVT_OW/wfs1_nao.txt.ref‎

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8 (number of bands)
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8 (number of orbitals)
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1 (band)
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-3.17295570e-01 (Ry)
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2.00000000e+00 (Occupations)
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5.03337316e-01 -4.02389384e-04 5.00471301e-03 -2.49018712e-03 5.03332794e-01
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4.14426488e-04 -4.97678575e-03 2.48429977e-03
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2 (band)
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9.29330043e-01 (Ry)
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1.98790885e+00 (Occupations)
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7.76446752e-04 -3.79877164e-01 -2.58007563e-01 3.43132168e-01 5.03737778e-04
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3.79873097e-01 2.58009953e-01 -3.43124029e-01
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3 (band)
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9.42181648e-01 (Ry)
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1.80564806e+00 (Occupations)
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1.32201097e-03 7.08668917e-02 -4.96788049e-01 -2.92929945e-01 1.06222909e-03
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-7.08588011e-02 4.96800223e-01 2.92925683e-01
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4 (band)
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9.49897352e-01 (Ry)
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1.43157216e+00 (Occupations)
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1.44338720e-03 4.32891018e-01 -1.53988102e-01 3.65084849e-01 1.39198620e-03
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-4.32908435e-01 1.53993998e-01 -3.65104107e-01
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5 (band)
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9.58980611e-01 (Ry)
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7.74870923e-01 (Occupations)
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-1.23404446e+00 8.15088645e-04 -2.13946167e-02 1.12724767e-02 1.23404767e+00
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8.65498553e-04 -2.12263640e-02 1.12431213e-02
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6 (band)
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1.41226194e+00 (Ry)
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0.00000000e+00 (Occupations)
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3.41130567e-02 5.42228330e-01 -2.30426805e-01 4.70242454e-01 -3.41106836e-02
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5.42211487e-01 -2.30424717e-01 4.70231127e-01
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7 (band)
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1.46024205e+00 (Ry)
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0.00000000e+00 (Occupations)
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3.39084699e-02 3.50134969e-02 -6.70734134e-01 -3.69546592e-01 -3.38946868e-02
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3.50168188e-02 -6.70730429e-01 -3.69544063e-01
38+
8 (band)
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1.51511254e+00 (Ry)
40+
0.00000000e+00 (Occupations)
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-4.09868066e-02 5.45068215e-01 2.94478292e-01 -4.83589135e-01 4.09724725e-02
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5.45074724e-01 2.94475300e-01 -4.83596613e-01
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8 (number of bands)
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8 (number of orbitals)
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1 (band)
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-3.17225651e-01 (Ry)
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2.00000000e+00 (Occupations)
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5.03336868e-01 -5.03919568e-04 5.20127382e-03 -2.41952294e-03 5.03331968e-01
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5.16392330e-04 -5.17371132e-03 2.41404724e-03
50+
2 (band)
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9.29502146e-01 (Ry)
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1.98773427e+00 (Occupations)
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7.63199548e-04 -3.82431446e-01 -2.48847208e-01 3.46965855e-01 4.91930727e-04
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3.82427006e-01 2.48849449e-01 -3.46957195e-01
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3 (band)
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9.42048645e-01 (Ry)
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1.81366880e+00 (Occupations)
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1.43506972e-03 6.99796279e-02 -5.03323096e-01 -2.81540238e-01 1.17991803e-03
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-6.99721718e-02 5.03335642e-01 2.81536954e-01
60+
4 (band)
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9.50232056e-01 (Ry)
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1.41766082e+00 (Occupations)
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1.45524218e-03 4.30782548e-01 -1.47802987e-01 3.70378079e-01 1.42777730e-03
64+
-4.30799971e-01 1.47807958e-01 -3.70396279e-01
65+
5 (band)
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9.59015070e-01 (Ry)
67+
7.80936102e-01 (Occupations)
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-1.23399455e+00 1.27344385e-03 -2.21666140e-02 1.09678477e-02 1.23399791e+00
69+
1.33287959e-03 -2.20043216e-02 1.09415719e-02
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6 (band)
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1.41090028e+00 (Ry)
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0.00000000e+00 (Occupations)
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3.46958312e-02 5.39639313e-01 -2.23308093e-01 4.76017650e-01 -3.46940332e-02
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5.39622756e-01 -2.23306453e-01 4.76006573e-01
75+
7 (band)
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1.46128891e+00 (Ry)
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0.00000000e+00 (Occupations)
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3.74392056e-02 2.87469892e-02 -6.80465140e-01 -3.52362662e-01 -3.74251513e-02
79+
2.87499197e-02 -6.80460888e-01 -3.52359846e-01
80+
8 (band)
81+
1.51561323e+00 (Ry)
82+
0.00000000e+00 (Occupations)
83+
-3.92693406e-02 5.48039795e-01 2.76874403e-01 -4.90804498e-01 3.92554029e-02
84+
5.48046145e-01 2.76872164e-01 -4.90812147e-01
85+
8 (number of bands)
86+
8 (number of orbitals)
87+
1 (band)
88+
-3.17033515e-01 (Ry)
89+
2.00000000e+00 (Occupations)
90+
5.03335611e-01 -6.84364322e-04 5.51437815e-03 -2.42274247e-03 5.03330256e-01
91+
6.97694570e-04 -5.48821835e-03 2.41868497e-03
92+
2 (band)
93+
9.29523287e-01 (Ry)
94+
1.98887374e+00 (Occupations)
95+
7.21475617e-04 -3.84993155e-01 -2.39754937e-01 3.50145624e-01 4.60331625e-04
96+
3.84989326e-01 2.39757108e-01 -3.50136937e-01
97+
3 (band)
98+
9.42141518e-01 (Ry)
99+
1.82267901e+00 (Occupations)
100+
1.55867089e-03 6.65635918e-02 -5.08604428e-01 -2.72507675e-01 1.31685236e-03
101+
-6.65564621e-02 5.08617320e-01 2.72505902e-01
102+
4 (band)
103+
9.51085326e-01 (Ry)
104+
1.38701660e+00 (Occupations)
105+
1.51952298e-03 4.29047319e-01 -1.44911854e-01 3.74135183e-01 1.55117417e-03
106+
-4.29063893e-01 1.44914195e-01 -3.74151227e-01
107+
5 (band)
108+
9.59117869e-01 (Ry)
109+
8.01430655e-01 (Occupations)
110+
-1.23387839e+00 2.01913048e-03 -2.34672460e-02 1.10352123e-02 1.23388183e+00
111+
2.09803759e-03 -2.33203361e-02 1.10241720e-02
112+
6 (band)
113+
1.40797771e+00 (Ry)
114+
0.00000000e+00 (Occupations)
115+
3.69333377e-02 5.36352961e-01 -2.20838609e-01 4.79532577e-01 -3.69328400e-02
116+
5.36337301e-01 -2.20838039e-01 4.79522463e-01
117+
7 (band)
118+
1.46267877e+00 (Ry)
119+
0.00000000e+00 (Occupations)
120+
4.15798507e-02 1.82081900e-02 -6.88299354e-01 -3.37994308e-01 -4.15658772e-02
121+
1.82111165e-02 -6.88294596e-01 -3.37990682e-01
122+
8 (band)
123+
1.51772121e+00 (Ry)
124+
0.00000000e+00 (Occupations)
125+
-3.80991915e-02 5.51820117e-01 2.58478576e-01 -4.97562644e-01 3.80861066e-02
126+
5.51825574e-01 2.58476895e-01 -4.97570139e-01

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