DFT__Materials_cloud.zip
DFT__Materials_cloud
PSEUDOPOTENTIAL
fe_pbe_v1.5.uspp.F.UPF
605.1 kB
h_pbe_v1.4.uspp.F.UPF
112.5 kB
o_pbe_v1.2.uspp.F.UPF
376.7 kB
s_pbe_v1.4.uspp.F.UPF
583.0 kB
README.txt
455 Bytes
Ucalc
README.txt
272 Bytes
step1_vc_relax
FS4H.vc-relax.in
2.2 kB
FS4H.vc-relax.out
4.9 MB
step2_Ucalc
2_1_2
FS4H.Hubbard_parameters.dat
16.3 kB
FS4H.hp.final.in
229 Bytes
FS4H.hp.final.out
9.0 kB
FS4H.hp.merge.in
293 Bytes
FS4H.hp.merge.out
10.4 kB
FS4H.hp.step1.in
227 Bytes
FS4H.hp.step1.out
89.5 kB
FS4H.hp.step2.in
258 Bytes
FS4H.hp.step2.out
83.1 kB
FS4H.scf.in
2.3 kB
FS4H.scf.out
45.3 kB
3_2_3
FS4H.Hubbard_parameters.dat
315.3 kB
FS4H.hp.in
227 Bytes
FS4H.hp.out
368.4 kB
FS4H.scf.in
2.3 kB
FS4H.scf.out
45.3 kB
README.txt
223 Bytes
step3_vc_relax
FS4H.vc-relax.in
2.4 kB
FS4H.vc-relax.out
2.8 MB
step4_Ucalc
FS4H.Hubbard_parameters.dat
16.3 kB
FS4H.hp.final.in
223 Bytes
FS4H.hp.final.out
9.0 kB
FS4H.hp.merge.in
287 Bytes
FS4H.hp.merge.out
10.4 kB
FS4H.hp.step1.in
221 Bytes
FS4H.hp.step1.out
121.3 kB
FS4H.hp.step2.in
253 Bytes
FS4H.hp.step2.out
45.6 kB
FS4H.scf.in
2.3 kB
step5_vc_relax
FS4H.vc-relax.in
2.4 kB
FS4H.vc-relax.out
1.6 MB
step6_Ucalc
FS4H.Hubbard_parameters.dat
16.3 kB
FS4H.hp.final.in
223 Bytes
FS4H.hp.final.out
9.0 kB
FS4H.hp.merge.in
287 Bytes
FS4H.hp.merge.out
10.4 kB
FS4H.hp.step1.in
221 Bytes
FS4H.hp.step1.out
121.0 kB
FS4H.hp.step2.in
253 Bytes
FS4H.hp.step2.out
44.9 kB
FS4H.scf.in
2.3 kB
FS4H.scf.out
43.0 kB
step7_vc_relax
FS4H.vc-relax.in
2.4 kB
FS4H.vc-relax.out
489.6 kB
step8_Ucalc
FS4H.Hubbard_parameters.dat
16.3 kB
FS4H.hp.final.in
223 Bytes
FS4H.hp.final.out
9.0 kB
FS4H.hp.merge.in
287 Bytes
FS4H.hp.merge.out
10.4 kB
FS4H.hp.step1.in
221 Bytes
FS4H.hp.step1.out
121.0 kB
FS4H.hp.step2.in
253 Bytes
FS4H.hp.step2.out
44.9 kB
FS4H.scf.out
52.8 kB
cell_setting
README.txt
257 Bytes
rozenite_baur_P21_c_setting_calculations.cif
2.4 kB
rozenite_baur_P21_n_literature_setting.cif
1.7 kB
convergence_testing.txt
849 Bytes
phonon
FS4H.dynmat.in
50 Bytes
FS4H.dynmat.out
9.5 kB
FS4H.dynmat1.in
50 Bytes
FS4H.dynmat1.out
9.5 kB
FS4H.ph.in
257 Bytes
FS4H.ph.out
159.5 kB
FS4H.ph_rs.in
303 Bytes
FS4H.ph_rs.out
195.0 kB
FS4H.ph_rs2.in
303 Bytes
FS4H.ph_rs2.out
74.6 kB
FS4H.ph_rs_scratch.in
283 Bytes
FS4H.ph_rs_scratch.out
171.5 kB
FS4H.scf.in
2.3 kB
FS4H.scf.out
45.9 kB
README.txt
827 Bytes
dmat.FS4H
2.4 MB
dynmat.out
1.2 MB
dynmat1.axsf
1.1 MB
dynmat1.mold
491.6 kB