arxiv_2312.13580_RAWDATA.zip
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paper_um
DFT-U-DFPT
FeCNH6-2+_LS
HUBBARD_PARAMETERS_PER_ITERATION.txt
330 Bytes
iter_1
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
19.3 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
86.8 kB
fecn6.scf1.in
2.3 kB
fecn6.scf1.out
100.8 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
82.8 kB
iter_2
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
18.9 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
491.4 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
73.8 kB
iter_3
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
18.9 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
500.0 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
69.4 kB
iter_4
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
18.9 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
438.2 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
64.9 kB
iter_5
HUBBARD_PARAMETERS_PER_ITERATION.txt
330 Bytes
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
18.7 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
80.0 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
64.9 kB
iter_1
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
19.3 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
86.8 kB
fecn6.scf1.in
2.3 kB
fecn6.scf1.out
100.8 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
82.8 kB
iter_2
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.scf2.in
0 Bytes
fecn6.scf2.out
73.8 kB
u_values.txt
7 Bytes
u_values.txt
7 Bytes
FeCNH6_2+_HS
iter_1
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
20.1 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
618.5 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
62.6 kB
iter_2
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
18.7 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
463.3 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
58.2 kB
iter_3
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
19.3 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
364.2 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
58.2 kB
iter_4
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
19.3 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
77.9 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
58.2 kB
iter_5
fecn6.Hubbard_parameters.dat
541 Bytes
fecn6.hp.out
19.3 kB
fecn6.relax.in
2.2 kB
fecn6.relax.out
77.9 kB
fecn6.scf2.in
2.2 kB
fecn6.scf2.out
58.2 kB
FeCO6_2+_HS
iter_1
feco6.Hubbard_parameters.dat
541 Bytes
feco6.hp.out
16.8 kB
feco6.relax.in
1.4 kB
feco6.relax.out
757.8 kB
feco6.scf2.in
1.7 kB
feco6.scf2.out
57.3 kB
iter_2
feco6.Hubbard_parameters.dat
541 Bytes
feco6.hp.out
16.6 kB
feco6.relax.in
1.8 kB
feco6.relax.out
228.6 kB
feco6.scf2.in
1.7 kB
feco6.scf2.out
55.0 kB
iter_3
feco6.Hubbard_parameters.dat
541 Bytes
feco6.hp.out
16.6 kB
feco6.relax.in
1.8 kB
feco6.relax.out
68.9 kB
feco6.scf2.in
1.7 kB
feco6.scf2.out
57.3 kB
FeCO6_2+_LS
iter_1
feco6.Hubbard_parameters.dat
541 Bytes
feco6.hp.out
35.3 kB
feco6.relax.in
1.4 kB
feco6.relax.out
315.1 kB
feco6.scf2.in
1.7 kB
feco6.scf2.out
62.9 kB
iter_2
feco6.Hubbard_parameters.dat
541 Bytes
feco6.hp.out
34.7 kB
feco6.relax.in
1.7 kB
feco6.relax.out
321.1 kB
feco6.scf2.in
1.7 kB
feco6.scf2.out
62.9 kB
iter_3
feco6.Hubbard_parameters.dat
541 Bytes
feco6.hp.out
35.1 kB
feco6.relax.in
1.7 kB
feco6.relax.out
287.0 kB
feco6.scf2.in
1.7 kB
feco6.scf2.out
61.4 kB
FeH2O6_2+_HS
iter_1
feh2o.Hubbard_parameters.dat
541 Bytes
feh2o.hp.out
15.1 kB
feh2o.relax.in
2.2 kB
feh2o.relax.out
501.6 kB
feh2o.scf2.in
2.1 kB
feh2o.scf2.out
58.9 kB
iter_2
feh2o.Hubbard_parameters.dat
541 Bytes
feh2o.hp.out
15.1 kB
feh2o.relax.in
2.2 kB
feh2o.relax.out
96.5 kB
feh2o.scf2.in
2.1 kB
feh2o.scf2.out
58.9 kB
iter_3
feh2o.Hubbard_parameters.dat
541 Bytes
feh2o.hp.out
15.1 kB
feh2o.relax.in
2.2 kB
feh2o.relax.out
94.3 kB
feh2o.scf2.in
2.1 kB
feh2o.scf2.out
52.2 kB
FeH2O6_2+_LS
iter_1
feh2o.Hubbard_parameters.dat
541 Bytes
feh2o.hp.out
15.2 kB
feh2o.relax.in
2.2 kB
feh2o.relax.out
533.3 kB
feh2o.scf2.in
2.1 kB
feh2o.scf2.out
39.9 kB
iter_2
feh2o.Hubbard_parameters.dat
541 Bytes
feh2o.hp.out
14.6 kB
feh2o.relax.in
2.2 kB
feh2o.relax.out
58.7 kB
feh2o.scf2.in
2.1 kB
feh2o.scf2.out
38.4 kB
iter_3
feh2o.Hubbard_parameters.dat
541 Bytes
feh2o.hp.out
15.0 kB
feh2o.relax.in
2.2 kB
feh2o.relax.out
58.7 kB
feh2o.scf2.in
2.1 kB
feh2o.scf2.out
38.4 kB
FeNCH6_2+_HS
iter_1
fench6.Hubbard_parameters.dat
541 Bytes
fench6.hp.out
22.3 kB
fench6.relax.in
2.0 kB
fench6.relax.out
506.8 kB
fench6.scf2.in
2.2 kB
fench6.scf2.out
70.4 kB
iter_2
fench6.Hubbard_parameters.dat
541 Bytes
fench6.hp.out
22.1 kB
fench6.relax.in
2.2 kB
fench6.relax.out
467.0 kB
fench6.scf2.in
2.2 kB
fench6.scf2.out
65.9 kB
iter_3
fench6.relax.in
2.2 kB
fench6.relax.out
83.3 kB
fench6.scf2.in
2.2 kB
fench6.scf2.out
63.6 kB
FeNCH6_2+_LS
iter_1
fench6.Hubbard_parameters.dat
541 Bytes
fench6.hp.out
35.3 kB
fench6.relax.in
2.0 kB
fench6.relax.out
382.6 kB
fench6.scf2.in
2.1 kB
fench6.scf2.out
72.9 kB
iter_2
fench6.Hubbard_parameters.dat
541 Bytes
fench6.hp.out
35.3 kB
fench6.relax.in
2.2 kB
fench6.relax.out
374.8 kB
fench6.scf2.in
2.1 kB
fench6.scf2.out
80.4 kB
iter_3
fench6.Hubbard_parameters.dat
541 Bytes
fench6.hp.out
35.1 kB
fench6.relax.in
2.2 kB
fench6.relax.out
170.6 kB
fench6.scf2.in
2.1 kB
fench6.scf2.out
69.9 kB
FeNH36_2+_HS
HUBBARD_PARAMS_PER_ITERATION.dat
198 Bytes
iter_1
fenh3.Hubbard_parameters.dat
541 Bytes
fenh3.hp.out
15.7 kB
fenh3.relax.in
2.6 kB
fenh3.relax.out
94.4 kB
fenh3.scf2.in
2.5 kB
fenh3.scf2.out
53.2 kB
iter_2
fenh3.Hubbard_parameters.dat
541 Bytes
fenh3.hp.out
15.7 kB
fenh3.relax.in
2.6 kB
fenh3.relax.out
96.6 kB
fenh3.scf2.in
2.5 kB
fenh3.scf2.out
51.0 kB
iter_3
fenh3.Hubbard_parameters.dat
541 Bytes
fenh3.hp.out
15.7 kB
fenh3.relax.in
2.6 kB
fenh3.relax.out
94.5 kB
fenh3.scf2.in
2.5 kB
fenh3.scf2.out
62.3 kB
FeNH36_2+_LS
HUBBARD_PARAMS_PER_ITERATION.dat
198 Bytes
iter_1
fenh3.Hubbard_parameters.dat
541 Bytes
fenh3.hp.out
15.9 kB
fenh3.relax.in
2.5 kB
fenh3.relax.out
137.6 kB
fenh3.scf2.in
2.5 kB
fenh3.scf2.out
45.1 kB
iter_2
fenh3.Hubbard_parameters.dat
541 Bytes
fenh3.hp.out
15.3 kB
fenh3.relax.in
2.6 kB
fenh3.relax.out
360.5 kB
fenh3.scf2.in
2.5 kB
fenh3.scf2.out
39.1 kB
iter_3
fenh3.Hubbard_parameters.dat
541 Bytes
fenh3.hp.out
15.7 kB
fenh3.relax.in
2.6 kB
fenh3.relax.out
67.5 kB
fenh3.scf2.in
2.5 kB
fenh3.scf2.out
45.1 kB
FePH36_2+_HS
HUBBARD_PARAMS_PER_ITERATION.dat
198 Bytes
iter_1
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
17.1 kB
feph3.relax.in
2.6 kB
feph3.relax.out
626.0 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
57.7 kB
iter_2
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
16.5 kB
feph3.relax.in
2.6 kB
feph3.relax.out
636.3 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
64.5 kB
iter_3
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
16.5 kB
feph3.relax.in
2.6 kB
feph3.relax.out
101.1 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
51.1 kB
FePH36_2+_LS
HUBBARD_PARAMS_PER_ITERATION.dat
330 Bytes
iter_1
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
16.5 kB
feph3.relax.in
2.6 kB
feph3.relax.out
63.1 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
40.7 kB
iter_2
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
16.3 kB
feph3.relax.in
2.6 kB
feph3.relax.out
465.1 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
37.7 kB
iter_3
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
15.9 kB
feph3.relax.in
2.6 kB
feph3.relax.out
422.8 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
39.2 kB
iter_4
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
16.3 kB
feph3.relax.in
2.6 kB
feph3.relax.out
91.3 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
43.7 kB
iter_5
feph3.Hubbard_parameters.dat
541 Bytes
feph3.hp.out
16.1 kB
feph3.relax.in
2.6 kB
feph3.relax.out
61.6 kB
feph3.scf2.in
2.5 kB
feph3.scf2.out
40.7 kB
FeS2_pyrite
iter_1
fes2.Hubbard_parameters.dat
63.1 kB
fes2.hp.out
653.6 kB
fes2.relax.in
1.8 kB
fes2.relax.out
462.9 kB
fes2.scf2.in
1.7 kB
fes2.scf2.out
232.1 kB
iter_2
fes2.Hubbard_parameters.dat
63.1 kB
fes2.hp.out
649.6 kB
fes2.relax.in
1.8 kB
fes2.relax.out
1.5 MB
fes2.scf2.in
1.7 kB
fes2.scf2.out
388.0 kB
iter_3
fes2.Hubbard_parameters.dat
63.1 kB
fes2.hp.out
649.2 kB
fes2.relax.in
1.8 kB
fes2.relax.out
1.3 MB
fes2.scf2.in
1.7 kB
fes2.scf2.out
418.0 kB
iter_4
fes2.Hubbard_parameters.dat
63.1 kB
fes2.hp.out
650.0 kB
fes2.relax.in
1.8 kB
fes2.relax.out
930.2 kB
fes2.scf2.in
1.7 kB
fes2.scf2.out
238.1 kB
iter_5
fes2.Hubbard_parameters.dat
63.1 kB
fes2.hp.out
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fes2.relax.in
1.8 kB
fes2.relax.out
657.8 kB
fes2.scf2.in
1.7 kB
fes2.scf2.out
340.0 kB
DFT-U-EMPICIRAL
FeS2_pyrite
pdos_U_3.0
fes2.pdos.in
102 Bytes
fes2.pdos.out
6.7 MB
fes2.pdos_atm#1(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#1(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#1(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#1(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#1(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#10(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#10(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#11(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#11(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#12(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#12(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#2(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#2(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#2(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#2(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#2(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#3(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#3(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#3(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#3(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#3(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#4(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#4(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#4(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#4(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#4(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#5(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#5(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#6(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#6(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#7(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#7(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#8(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#8(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#9(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#9(S)_wfc#2(p)
253.0 kB
fes2.pdos_tot
148.0 kB
fes2.relax.out
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fes2.scf.in
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fes2.scf.out
283.4 kB
setup_1_no_relax
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fes2.U_1.5.in
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fes2.U_2.0.in
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fes2.U_2.0.out
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fes2.U_3.0.in
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fes2.U_4.5.in
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fes2.U_5.0.in
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fes2.U_5.0.out
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setup_2_position_relax
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fes2.U_2.0.in
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fes2.U_2.5.in
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fes2.U_2.5.out
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fes2.U_3.5.in
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fes2.U_4.0.in
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fes2.U_4.0.out
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fes2.U_4.5.in
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fes2.U_4.5.out
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fes2.U_5.0.in
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fes2.U_5.0.out
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setup_3_vc_relax
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fes2.U_1.0.out
1.2 MB
fes2.U_1.5.in
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fes2.U_1.5.out
1.2 MB
fes2.U_2.0.in
1.7 kB
fes2.U_2.0.out
1.2 MB
fes2.U_2.5.in
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fes2.U_2.5.out
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fes2.U_3.0.in
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fes2.U_3.0.out
1.1 MB
fes2.U_3.5.in
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fes2.U_3.5.out
1.4 MB
fes2.U_4.0.in
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fes2.U_4.0.out
1.4 MB
fes2.U_4.5.in
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fes2.U_4.5.out
1.4 MB
fes2.U_5.0.in
1.7 kB
fes2.U_5.0.out
1.4 MB
fes2.scf.in
1.7 kB
submit_scf.sh
1.6 kB
DFT-UNCORRECTED
FeS2-pyrite
fatbands
fes2.band.in
92 Bytes
fes2.band.out
2.0 MB
fes2.bands.in
1.9 kB
fes2.bands.out
492.4 kB
fes2.pdos.in
109 Bytes
fes2.pdos.out
27.1 MB
fes2.relax.in
1.7 kB
fes2.relax.out
714.5 kB
fes2.scf.in
1.7 kB
fes2.scf.out
990.0 kB
pdos
fes2.pdos.in
101 Bytes
fes2.pdos.out
6.7 MB
fes2.pdos_atm#1(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#1(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#1(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#1(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#1(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#10(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#10(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#11(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#11(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#12(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#12(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#2(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#2(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#2(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#2(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#2(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#3(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#3(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#3(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#3(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#3(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#4(Fe)_wfc#1(s)
148.0 kB
fes2.pdos_atm#4(Fe)_wfc#2(s)
148.0 kB
fes2.pdos_atm#4(Fe)_wfc#3(p)
253.0 kB
fes2.pdos_atm#4(Fe)_wfc#4(p)
253.0 kB
fes2.pdos_atm#4(Fe)_wfc#5(d)
358.1 kB
fes2.pdos_atm#5(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#5(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#6(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#6(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#7(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#7(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#8(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#8(S)_wfc#2(p)
253.0 kB
fes2.pdos_atm#9(S)_wfc#1(s)
148.0 kB
fes2.pdos_atm#9(S)_wfc#2(p)
253.0 kB
fes2.pdos_tot
148.0 kB
fes2.scf.in
1.6 kB
fes2.scf.out
279.7 kB
MnO2-pyrolusite
pdos
mno2.pdos.in
169 Bytes
mno2.pdos.out
35.7 MB
mno2.pdos_atm#1(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#1(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#1(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#1(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#1(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#10(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#10(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#10(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#10(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#10(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_atm#11(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#11(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#11(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#11(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#11(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_atm#12(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#12(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#12(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#12(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#12(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_atm#13(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#13(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#13(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#13(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#13(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_atm#14(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#14(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#14(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#14(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#14(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_atm#15(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#15(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#15(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#15(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#15(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_atm#16(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#16(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#16(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#16(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#16(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_atm#17(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#17(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#18(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#18(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#19(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#19(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#2(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#2(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#2(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#2(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#2(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#20(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#20(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#21(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#21(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#22(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#22(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#23(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#23(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#24(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#24(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#25(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#25(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#26(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#26(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#27(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#27(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#28(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#28(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#29(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#29(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#3(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#3(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#3(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#3(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#3(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#30(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#30(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#31(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#31(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#32(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#32(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#33(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#33(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#34(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#34(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#35(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#35(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#36(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#36(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#37(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#37(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#38(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#38(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#39(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#39(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#4(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#4(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#4(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#4(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#4(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#40(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#40(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#41(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#41(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#42(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#42(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#43(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#43(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#44(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#44(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#45(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#45(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#46(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#46(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#47(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#47(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#48(O)_wfc#1(s)
227.1 kB
mno2.pdos_atm#48(O)_wfc#2(p)
415.6 kB
mno2.pdos_atm#5(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#5(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#5(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#5(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#5(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#6(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#6(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#6(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#6(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#6(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#7(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#7(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#7(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#7(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#7(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#8(Mn)_wfc#1(s)
227.1 kB
mno2.pdos_atm#8(Mn)_wfc#2(p)
415.6 kB
mno2.pdos_atm#8(Mn)_wfc#3(s)
227.1 kB
mno2.pdos_atm#8(Mn)_wfc#4(d)
604.2 kB
mno2.pdos_atm#8(Mn)_wfc#5(p)
415.6 kB
mno2.pdos_atm#9(Mn2)_wfc#1(s)
227.1 kB
mno2.pdos_atm#9(Mn2)_wfc#2(p)
415.6 kB
mno2.pdos_atm#9(Mn2)_wfc#3(s)
227.1 kB
mno2.pdos_atm#9(Mn2)_wfc#4(d)
604.2 kB
mno2.pdos_atm#9(Mn2)_wfc#5(p)
415.6 kB
mno2.pdos_tot
227.1 kB
mno2.scf.in
4.3 kB
mno2.scf.out
1.6 MB
pdos_Mn1_d_0
604.2 kB
pdos_Mn2_d_0
604.2 kB
pdos_O_sp_0
128.6 kB
DFT-UV-DFPT
FeS2_pyrite
iter_1
fes2.Hubbard_parameters.dat
629.2 kB
fes2.relax.in
1.7 kB
fes2.relax.out
371.8 kB
fes2.scf2.in
1.7 kB
fes2.scf2.out
170.6 kB
parameters.out
846 Bytes
positions.txt
831 Bytes
iter_2
fes2.Hubbard_parameters.dat
629.2 kB
fes2.hp.in
186 Bytes
fes2.hp.out
443.3 kB
fes2.hp2.out
411.6 kB
fes2.hp3.out
6.7 kB
fes2.relax.in
1.7 kB
fes2.relax.out
1.5 MB
fes2.scf1.in
1.7 kB
fes2.scf1.out
227.1 kB
fes2.scf2.in
1.6 kB
fes2.scf2.out
176.7 kB
hp_1.out
443.3 kB
parameters.in
846 Bytes
parameters.out
846 Bytes
iter_3
fes2.Hubbard_parameters.dat
629.2 kB
fes2.hp.in
129 Bytes
fes2.hp.out
817.7 kB
fes2.relax.in
1.7 kB
fes2.relax.out
1.2 MB
fes2.scf1.in
1.7 kB
fes2.scf1.out
227.1 kB
fes2.scf2.in
1.6 kB
fes2.scf2.out
195.2 kB
parameters.in
846 Bytes
parameters.out
846 Bytes
iter_4
fes2.Hubbard_parameters.dat
629.2 kB
fes2.hp.in
129 Bytes
fes2.hp.out
819.3 kB
fes2.relax.in
1.7 kB
fes2.relax.out
1.1 MB
fes2.scf1.in
1.7 kB
fes2.scf1.out
233.3 kB
fes2.scf2.in
1.6 kB
fes2.scf2.out
176.7 kB
parameters.in
846 Bytes
iter_5
fes2.Hubbard_parameters.dat
629.2 kB
fes2.hp.in
129 Bytes
fes2.hp.out
821.0 kB
fes2.relax.in
1.7 kB
fes2.relax.out
813.5 kB
fes2.scf1.in
1.7 kB
fes2.scf1.out
221.0 kB
fes2.scf2.in
1.6 kB
fes2.scf2.out
176.7 kB
parameters.in
846 Bytes
parameters.out
846 Bytes
DFT-orbitalResolvedU-LR-cDFT
FeCNH6_2+_LS
t2g
iter_2
Hubbard_parameters.dat
221 Bytes
fecn6.min05.1.out
45.4 kB
fecn6.relax.in
2.4 kB
fecn6.relax.out
251.6 kB
fecn6.scf.in
2.3 kB
fecn6.scf.out
72.2 kB
iter_3
Hubbard_parameters.dat
221 Bytes
fecn6.05.1.in
2.4 kB
fecn6.05.1.out
43.7 kB
fecn6.min05.1.in
2.4 kB
fecn6.min05.1.out
43.7 kB
fecn6.relax.in
2.4 kB
fecn6.relax.out
78.5 kB
fecn6.scf.in
2.3 kB
fecn6.scf.out
72.2 kB
FeCO6_2+_LS
t2g
iter_1
Hubbard_parameters.dat
221 Bytes
feco6.05.1.out
58.5 kB
feco6.min05.1.out
58.5 kB
feco6.relax.in
1.5 kB
feco6.relax.out
279.7 kB
feco6.scf.in
1.8 kB
feco6.scf.out
79.2 kB
iter_2
Hubbard_parameters.dat
221 Bytes
feco6.05.1.out
58.5 kB
feco6.min05.1.out
58.5 kB
feco6.relax.in
1.9 kB
feco6.relax.out
316.9 kB
feco6.scf.in
1.9 kB
feco6.scf.out
77.7 kB
iter_3
Hubbard_parameters.dat
221 Bytes
feco6.05.1.out
58.5 kB
feco6.min05.1.out
58.5 kB
feco6.relax.in
1.9 kB
feco6.relax.out
84.7 kB
feco6.scf.in
1.9 kB
feco6.scf.out
76.1 kB
t2g+eg
feco6.relax.in
1.9 kB
feco6.relax.out
210.2 kB
iter_1
feco6.05.1.out
58.5 kB
feco6.min05.1.out
60.2 kB
feco6.relax.in
1.5 kB
feco6.relax.out
356.5 kB
feco6.scf.in
1.8 kB
feco6.scf.out
77.7 kB
iter_2
Hubbard_parameters.dat
221 Bytes
feco6.05.1.out
58.5 kB
feco6.min05.1.out
60.2 kB
feco6.relax.in
1.8 kB
feco6.relax.out
87.1 kB
feco6.scf.in
1.8 kB
feco6.scf.out
77.7 kB
iter_3
feco6.05.1.out
58.5 kB
feco6.min05.1.out
60.2 kB
feco6.relax.in
1.8 kB
feco6.relax.out
87.1 kB
feco6.scf.in
1.8 kB
feco6.scf.out
77.7 kB
iter_4
Hubbard_parameters.dat
221 Bytes
feco6.05.1.out
58.5 kB
feco6.min05.1.out
60.2 kB
feco6.relax.in
1.8 kB
feco6.relax.out
82.4 kB
feco6.scf.in
1.8 kB
feco6.scf.out
77.7 kB
FeH2O6_2+_LS
eg
iter_1
Hubbard_parameters.dat
221 Bytes
feh2o.05.1.out
40.2 kB
feh2o.min05.1.out
40.2 kB
feh2o.relax.in
2.1 kB
feh2o.relax.out
528.9 kB
feh2o.scf.in
2.2 kB
feh2o.scf.out
65.7 kB
iter_2
Hubbard_parameters.dat
221 Bytes
feh2o.05.1.out
40.2 kB
feh2o.min05.1.out
40.2 kB
feh2o.relax.in
2.3 kB
feh2o.relax.out
385.3 kB
feh2o.scf.in
2.2 kB
feh2o.scf.out
65.7 kB
iter_3
Hubbard_parameters.dat
221 Bytes
feh2o.05.1.out
40.2 kB
feh2o.min05.1.out
40.2 kB
feh2o.relax.in
2.3 kB
feh2o.relax.out
88.4 kB
feh2o.scf.in
2.2 kB
feh2o.scf.out
67.2 kB
FeNCH6_2+_LS
t2g
iter_1
Hubbard_parameters.dat
221 Bytes
fench6.05.1.out
59.6 kB
fench6.min05.1.out
59.6 kB
fench6.relax.in
2.3 kB
fench6.relax.out
436.6 kB
fench6.scf.in
2.3 kB
fench6.scf.out
89.7 kB
iter_2
Hubbard_parameters.dat
221 Bytes
fench6.05.1.out
59.6 kB
fench6.min05.1.out
59.6 kB
fench6.relax.in
2.4 kB
fench6.relax.out
394.8 kB
fench6.scf.in
2.3 kB
fench6.scf.out
89.7 kB
iter_3
Hubbard_parameters.dat
221 Bytes
fench6.05.1.out
59.6 kB
fench6.min05.1.out
57.9 kB
fench6.relax.in
2.4 kB
fench6.relax.out
326.2 kB
fench6.scf.in
2.3 kB
fench6.scf.out
89.7 kB
iter_4
Hubbard_parameters.dat
221 Bytes
fench6.05.1.out
59.6 kB
fench6.min05.1.out
57.9 kB
fench6.relax.in
2.4 kB
fench6.relax.out
94.5 kB
fench6.scf.in
2.3 kB
fench6.scf.out
91.3 kB
t2g+eg
fench6.relax.in
2.4 kB
fench6.relax.out
425.4 kB
iter_1
Hubbard_parameters.dat
221 Bytes
fench6.05.1.out
63.1 kB
fench6.min05.1.out
63.1 kB
fench6.relax.in
2.1 kB
fench6.relax.out
443.0 kB
fench6.scf.in
2.2 kB
fench6.scf.out
91.3 kB
iter_2
Hubbard_parameters.dat
221 Bytes
fench6.05.1.out
63.1 kB
fench6.min05.1.out
63.1 kB
fench6.relax.in
2.3 kB
fench6.relax.out
215.0 kB
fench6.scf.in
2.3 kB
fench6.scf.out
88.2 kB
iter_3
Hubbard_parameters.dat
221 Bytes
fench6.05.1.out
63.1 kB
fench6.min05.1.out
63.1 kB
fench6.relax.in
2.3 kB
fench6.relax.out
92.2 kB
fench6.scf.in
2.3 kB
fench6.scf.out
88.2 kB
FeNH36_2+_HS
eg
iter_1
Hubbard_parameters.dat
221 Bytes
fenh3.05.1.out
59.2 kB
fenh3.min05.1.out
59.2 kB
fenh3.relax.in
2.7 kB
fenh3.relax.out
80.6 kB
fenh3.scf.in
2.7 kB
fenh3.scf.out
111.7 kB
iter_2
Hubbard_parameters.dat
221 Bytes
fenh3.05.1.out
56.5 kB
fenh3.min05.1.out
59.2 kB
fenh3.relax.in
2.7 kB
fenh3.relax.out
82.9 kB
fenh3.scf.in
2.7 kB
fenh3.scf.out
116.3 kB
iter_3
Hubbard_parameters.dat
221 Bytes
fenh3.05.1.out
59.2 kB
fenh3.min05.1.out
59.2 kB
fenh3.relax.in
2.7 kB
fenh3.relax.out
85.3 kB
fenh3.scf.in
2.7 kB
fenh3.scf.out
116.3 kB
iter_4
Hubbard_parameters.dat
221 Bytes
fenh3.05.1.out
59.2 kB
fenh3.min05.1.out
59.2 kB
fenh3.relax.in
2.7 kB
fenh3.relax.out
82.9 kB
fenh3.scf.in
2.7 kB
fenh3.scf.out
114.1 kB
FePH36_2+_LS
t2g
iter_1
Hubbard_parameters.dat
221 Bytes
feph36.05.1.out
41.0 kB
feph36.min05.1.out
41.0 kB
feph36.relax.in
2.7 kB
feph36.relax.out
74.7 kB
feph36.scf.in
2.7 kB
feph36.scf.out
68.0 kB
iter_2
Hubbard_parameters.dat
221 Bytes
feph36.05.1.out
41.0 kB
feph36.min05.1.out
42.7 kB
feph36.relax.in
2.7 kB
feph36.relax.out
74.7 kB
feph36.scf.in
2.7 kB
feph36.scf.out
68.0 kB
iter_3
Hubbard_parameters.dat
221 Bytes
feph36.05.1.out
41.0 kB
feph36.min05.1.out
41.0 kB
feph36.relax.in
2.7 kB
feph36.relax.out
110.9 kB
feph36.scf.in
2.7 kB
feph36.scf.out
68.0 kB
t2g+eg
iter_1
Hubbard_parameters.dat
221 Bytes
feph36.05.1.out
42.8 kB
feph36.min05.1.out
42.8 kB
feph36.relax.in
2.7 kB
feph36.relax.out
74.7 kB
feph36.scf.in
2.7 kB
feph36.scf.out
68.0 kB
iter_2
Hubbard_parameters.dat
221 Bytes
feph36.05.1.out
42.8 kB
feph36.min05.1.out
42.8 kB
feph36.relax.in
2.8 kB
feph36.relax.out
74.7 kB
feph36.scf.in
2.8 kB
feph36.scf.out
69.5 kB
iter_3
Hubbard_parameters.dat
221 Bytes
feph36.05.1.out
42.7 kB
feph36.min05.1.out
42.7 kB
feph36.relax.in
2.8 kB
feph36.relax.out
110.8 kB
feph36.scf.in
2.7 kB
feph36.scf.out
69.6 kB
PSEUDOS
PBE
C.pbe-n-kjpaw_psl.1.0.0.UPF
911.8 kB
Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
1.9 MB
H.pbe-rrkjus_psl.1.0.0.UPF
227.3 kB
N.oncvpsp.upf
156.1 kB
O.pbe-n-kjpaw_psl.0.1.UPF
930.6 kB
P.pbe-n-rrkjus_psl.1.0.0.UPF
1.3 MB
s_pbe_v1.4.uspp.F.UPF
583.0 kB
PBEsol
O.pbesol-n-kjpaw_psl.0.1.UPF
940.1 kB
mn_pbesol_v1.5.uspp.F.UPF
601.4 kB