schubert_2023_mc_archieve.tar.gz.zip
The previewer is not showing all the files.
second_Materials_Cloud
Readme.md
5.0 kB
omega_one_half
Analysis
Analysis_3.5_12.5_50
Analysis_KI
calc_alpha
iteration_1
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
2 Bytes
ki.cpi
2.0 kB
ki.cpo
14.9 kB
orbital_1
dft_n-1.cpi
2.0 kB
dft_n-1.cpo
20.6 kB
iteration_2
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
2 Bytes
ki_nspin1.cpi
1.9 kB
ki_nspin1.cpo
14.4 kB
ki_nspin1_dummy.cpi
2.0 kB
ki_nspin1_dummy.cpo
14.1 kB
ki_nspin2.cpi
2.0 kB
ki_nspin2.cpo
14.9 kB
ki_nspin2_dummy.cpi
2.1 kB
ki_nspin2_dummy.cpo
14.7 kB
copy.sh
208 Bytes
extract_HOMO.sh
357 Bytes
extract_total_energy.sh
123 Bytes
final
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
2 Bytes
ham_occ_1.dat
117 Bytes
ham_occ_2.dat
117 Bytes
ki_final.cpi
2.0 kB
ki_final.cpo
14.9 kB
hookium.json
1.3 kB
hookium.kwf
55.4 kB
init
dft_init_nspin1.cpi
1.8 kB
dft_init_nspin1.cpo
21.4 kB
dft_init_nspin2.cpi
1.9 kB
dft_init_nspin2.cpo
18.6 kB
dft_init_nspin2_dummy.cpi
2.0 kB
dft_init_nspin2_dummy.cpo
14.7 kB
postprocessing
PP_input_files
.hookium_v_ki_1d.ppi.swp
12.3 kB
hookium_bare_1d.ppi
251 Bytes
hookium_bare_H_1d.ppi
253 Bytes
hookium_bare_H_write.ppi
75 Bytes
hookium_bare_H_xc_1d.ppi
256 Bytes
hookium_bare_H_xc_write.ppi
74 Bytes
hookium_bare_write.ppi
74 Bytes
hookium_density_1d.ppi
254 Bytes
hookium_density_write.ppi
74 Bytes
hookium_only_x_bare_H_1d.ppi
260 Bytes
hookium_only_x_bare_H_write.ppi
77 Bytes
hookium_only_x_bare_H_xc_1d.ppi
255 Bytes
hookium_only_x_bare_H_xc_write.ppi
76 Bytes
hookium_v_ki_1d.ppi
251 Bytes
plots
input_potential_cut_off_at_3.5.png
89.5 kB
results
HOMO.out
24 Bytes
HOMO_KI_DFT.out
24 Bytes
hookium_bare_H.txt
410.0 kB
hookium_bare_H_xc.txt
410.0 kB
hookium_density.txt
410.0 kB
hookium_v_ki.txt
410.0 kB
total_energy.out
14 Bytes
run_all.sh
300 Bytes
run_pp_density.sh
167 Bytes
run_pp_potential.sh
292 Bytes
run_pp_potential_bare.sh
159 Bytes
run_pp_v_ki.sh
164 Bytes
run_all.sh
290 Bytes
Analysis_KIPZ
calc_alpha
iteration_1
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
2 Bytes
kipz.cpi
2.1 kB
kipz.cpo
18.6 kB
orbital_1
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
2 Bytes
kipz_n-1.cpi
2.1 kB
kipz_n-1.cpo
22.8 kB
iteration_2
file_alpharef.txt
48 Bytes
file_alpharef_empty.txt
2 Bytes
kipz_nspin1.cpi
1.9 kB
kipz_nspin1.cpo
16.9 kB
kipz_nspin1_dummy.cpi
2.0 kB
kipz_nspin1_dummy.cpo
14.2 kB
kipz_nspin2.cpi
2.1 kB
kipz_nspin2.cpo
18.4 kB
kipz_nspin2_dummy.cpi
2.1 kB
kipz_nspin2_dummy.cpo
14.7 kB
orbital_1
file_alpharef.txt
48 Bytes
file_alpharef_empty.txt
2 Bytes
kipz_n-1.cpi
2.1 kB
kipz_n-1.cpo
22.6 kB
iteration_3
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
2 Bytes
kipz_nspin1.cpi
1.9 kB
kipz_nspin1.cpo
16.4 kB
kipz_nspin1_dummy.cpi
2.0 kB
kipz_nspin1_dummy.cpo
14.2 kB
kipz_nspin2.cpi
2.1 kB
kipz_nspin2.cpo
18.6 kB
kipz_nspin2_dummy.cpi
2.1 kB
kipz_nspin2_dummy.cpo
14.7 kB
orbital_1
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
2 Bytes
kipz_n-1.cpi
2.1 kB
kipz_n-1.cpo
25.4 kB
copy.sh
429 Bytes
extract_HOMO.sh
528 Bytes
extract_total_energy.sh
249 Bytes
final
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
2 Bytes
ham_occ_1.dat
117 Bytes
ham_occ_2.dat
117 Bytes
kipz_final.cpi
2.1 kB
kipz_final.cpo
17.3 kB
hookium.json
1.4 kB
hookium.kwf
99.4 kB
init
dft_init_nspin1.cpi
1.8 kB
dft_init_nspin1.cpo
21.4 kB
dft_init_nspin2.cpi
1.9 kB
dft_init_nspin2.cpo
18.6 kB
dft_init_nspin2_dummy.cpi
2.0 kB
dft_init_nspin2_dummy.cpo
14.7 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
2 Bytes
pz_init.cpi
2.1 kB
pz_init.cpo
17.4 kB
postprocessing
PP_input_files
hookium_bare_1d.ppi
251 Bytes
hookium_bare_H_1d.ppi
253 Bytes
hookium_bare_H_write.ppi
75 Bytes
hookium_bare_H_xc_1d.ppi
256 Bytes
hookium_bare_H_xc_write.ppi
74 Bytes
hookium_bare_write.ppi
74 Bytes
hookium_density_1d.ppi
254 Bytes
hookium_density_write.ppi
74 Bytes
hookium_only_x_bare_H_1d.ppi
260 Bytes
hookium_only_x_bare_H_write.ppi
77 Bytes
hookium_only_x_bare_H_xc_1d.ppi
255 Bytes
hookium_only_x_bare_H_xc_write.ppi
76 Bytes
hookium_v_ki_1d.ppi
251 Bytes
plots
input_potential_cut_off_at_3.5.png
89.5 kB
results
HOMO.out
24 Bytes
HOMO_KIPZ_DFT.out
24 Bytes
HOMO_PZ.out
24 Bytes
hookium_bare_H.txt
410.0 kB
hookium_bare_H_xc.txt
410.0 kB
hookium_density.txt
410.0 kB
hookium_v_ki.txt
410.0 kB
total_energy.out
14 Bytes
run_all.sh
272 Bytes
run_pp_density.sh
167 Bytes
run_pp_potential.sh
291 Bytes
run_pp_potential_bare.sh
159 Bytes
run_pp_v_ki.sh
164 Bytes
postprocessing_pz
PP_input_files
hookium_bare_1d.ppi
251 Bytes
hookium_bare_H_1d.ppi
253 Bytes
hookium_bare_H_write.ppi
75 Bytes
hookium_bare_H_xc_1d.ppi
256 Bytes
hookium_bare_H_xc_write.ppi
74 Bytes
hookium_bare_write.ppi
74 Bytes
hookium_density_1d.ppi
254 Bytes
hookium_density_write.ppi
74 Bytes
hookium_only_x_bare_H_1d.ppi
260 Bytes
hookium_only_x_bare_H_write.ppi
77 Bytes
hookium_only_x_bare_H_xc_1d.ppi
255 Bytes
hookium_only_x_bare_H_xc_write.ppi
76 Bytes
hookium_v_ki_1d.ppi
251 Bytes
results
hookium_bare.txt
410.0 kB
hookium_bare_H.txt
410.0 kB
hookium_bare_H_xc.txt
410.0 kB
hookium_density.txt
410.0 kB
hookium_v_ki.txt
410.0 kB
total_energy.out
14 Bytes
run_all.sh
341 Bytes
run_pp_density.sh
167 Bytes
run_pp_potential.sh
291 Bytes
run_pp_potential_bare.sh
159 Bytes
run_pp_v_ki.sh
164 Bytes
run_all.sh
358 Bytes
Analysis_KIPZ_LUMO
calc_alpha
iteration_1
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
kipz.cpi
2.2 kB
kipz.cpo
270.7 kB
orbital_1
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n-1.cpi
2.2 kB
kipz_n-1.cpo
22.8 kB
orbital_2
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
26.3 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_3
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
45.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
36.0 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_6
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
26.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
47.2 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
33.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
32 Bytes
file_alpharef_empty.txt
170 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_10
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
24.9 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.3 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_4
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
403 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
76 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_2
file_alpharef.txt
48 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
32.6 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.2 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_1
file_alpharef.txt
48 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n-1.cpi
2.2 kB
kipz_n-1.cpo
22.6 kB
orbital_2
file_alpharef.txt
73 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
22.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_3
file_alpharef.txt
72 Bytes
file_alpharef_empty.txt
409 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
35.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
73 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
32.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
73 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
32.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_6
file_alpharef.txt
73 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
24.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
73 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
32.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
73 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
36.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
73 Bytes
file_alpharef_empty.txt
408 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
44.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_3
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
29.4 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.4 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_1
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n-1.cpi
2.2 kB
kipz_n-1.cpo
25.4 kB
orbital_2
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
24.7 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_3
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
45.0 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
48.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
37.4 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_6
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
23.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
38.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
37.4 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
410 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
31.5 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_4
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
30.0 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.1 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_3
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.5 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
46.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
39.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.8 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_5
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
402 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
28.8 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.4 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_3
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
400 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.5 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
400 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
400 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
46.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
400 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
39.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
400 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.8 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
75 Bytes
file_alpharef_empty.txt
402 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_6
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
28.5 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.7 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_3
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.5 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
46.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
39.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
76 Bytes
file_alpharef_empty.txt
405 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.8 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_7
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
27.5 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.3 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_3
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.5 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
46.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
39.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.8 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_8
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
26.9 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
24.6 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_3
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.5 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
76 Bytes
file_alpharef_empty.txt
405 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
46.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
39.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.8 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
404 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
iteration_9
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_nspin1.cpi
2.0 kB
kipz_nspin1.cpo
26.8 kB
kipz_nspin1_dummy.cpi
2.1 kB
kipz_nspin1_dummy.cpo
16.6 kB
kipz_nspin2.cpi
2.2 kB
kipz_nspin2.cpo
23.3 kB
kipz_nspin2_dummy.cpi
2.2 kB
kipz_nspin2_dummy.cpo
18.4 kB
orbital_3
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.5 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_4
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.1 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_5
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
46.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_7
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
39.6 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_8
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
40.8 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
orbital_9
file_alpharef.txt
77 Bytes
file_alpharef_empty.txt
406 Bytes
kipz_n+1.cpi
2.2 kB
kipz_n+1.cpo
29.9 kB
kipz_print.cpi
2.2 kB
kipz_print.cpo
18.7 kB
extract_eigenvalues.sh
330 Bytes
final
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
406 Bytes
ham_emp_1.dat
3.3 kB
ham_emp_2.dat
3.3 kB
ham_occ_1.dat
117 Bytes
ham_occ_2.dat
117 Bytes
kipz_final.cpi
2.2 kB
kipz_final.cpo
23.7 kB
hookium.json
1.4 kB
hookium.kwf
3.2 MB
init
dft_init_nspin1.cpi
1.9 kB
dft_init_nspin1.cpo
40.3 kB
dft_init_nspin2.cpi
2.0 kB
dft_init_nspin2.cpo
23.2 kB
dft_init_nspin2_dummy.cpi
2.0 kB
dft_init_nspin2_dummy.cpo
18.1 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_init.cpi
2.2 kB
pz_init.cpo
24.3 kB
postprocessing
plots
input_potential_cut_off_at_3.5.png
89.5 kB
results
eigenvalues.out
216 Bytes
postprocessing_pz
results
eigenvalues.out
216 Bytes
run_all.sh
290 Bytes
Analysis_KI_LUMO
calc_alpha
iteration_1
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
ki.cpi
2.1 kB
ki.cpo
18.6 kB
orbital_1
dft_n-1.cpi
2.0 kB
dft_n-1.cpo
20.7 kB
orbital_2
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.8 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_3
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.2 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_4
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.2 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_5
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
23.5 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_6
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
29.2 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_7
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
22.3 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_8
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.8 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_9
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
25.4 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
22 Bytes
file_alpharef_empty.txt
170 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
iteration_2
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
ki_nspin1.cpi
2.0 kB
ki_nspin1.cpo
16.9 kB
ki_nspin1_dummy.cpi
2.0 kB
ki_nspin1_dummy.cpo
16.6 kB
ki_nspin2.cpi
2.1 kB
ki_nspin2.cpo
18.6 kB
ki_nspin2_dummy.cpi
2.1 kB
ki_nspin2_dummy.cpo
18.4 kB
orbital_2
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.8 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_3
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.2 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_4
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.2 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_5
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
23.5 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_6
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
29.2 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_7
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
22.3 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_8
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
19.8 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
orbital_9
dft_n+1.cpi
2.1 kB
dft_n+1.cpo
25.4 kB
dft_n+1_dummy.cpi
2.0 kB
dft_n+1_dummy.cpo
14.9 kB
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
408 Bytes
pz_print.cpi
2.2 kB
pz_print.cpo
18.5 kB
extract_DSCF.sh
447 Bytes
extract_eigenvalues.sh
164 Bytes
final
file_alpharef.txt
52 Bytes
file_alpharef_empty.txt
406 Bytes
ham_emp_1.dat
3.3 kB
ham_emp_2.dat
3.3 kB
ham_occ_1.dat
117 Bytes
ham_occ_2.dat
117 Bytes
ki_final.cpi
2.1 kB
ki_final.cpo
18.6 kB
hookium.json
1.3 kB
hookium.kwf
817.3 kB
init
dft_init_nspin1.cpi
1.9 kB
dft_init_nspin1.cpo
40.3 kB
dft_init_nspin2.cpi
2.0 kB
dft_init_nspin2.cpo
23.2 kB
dft_init_nspin2_dummy.cpi
2.0 kB
dft_init_nspin2_dummy.cpo
18.1 kB
postprocessing
plots
input_potential_cut_off_at_3.5.png
89.5 kB
run_all.sh
276 Bytes
Readme.md
1.5 kB
generate_pseudo_simple.py
7.5 kB
pseudopotentials
H.coulomb-ae.UPF
92.5 kB
hookium.upf
242.3 kB
paths.txt
46 Bytes