Data.zip
Data
AtomicPositions
AgH5C6Se.relax.in
7.5 kB
AgH5C6Se.relax.out
6.6 MB
AgH5C6Se.vc-relax.in
7.8 kB
AgH5C6Se.vc-relax.out
6.6 MB
README.txt
185 Bytes
BandStructure
bands.in
14.3 kB
bands.out
16.5 kB
kpdos.in
228 Bytes
kpdos.out
72.3 MB
nscf.in
6.7 kB
nscf.out
144.5 kB
pdos.in
230 Bytes
pdos.out
25.8 MB
scf.in
6.7 kB
scf.out
39.5 kB
PP
Ag_ONCV_PBE-1.2.upf
115.6 kB
C_ONCV_PBE-1.2.upf
90.2 kB
H_ONCV_PBE-1.2.upf
65.0 kB
Se_ONCV_PBE-1.2.upf
115.5 kB
Phonons
AgH5C6Se.NC.ph.97deg.in
292 Bytes
AgH5C6Se.NC.ph.97deg.out
116.5 kB
AgH5C6Se.NC.ph.97deg.q2.out
565.0 kB
AgH5C6Se.NC.ph.97deg.q4.in
292 Bytes
AgH5C6Se.NC.ph.97deg.q4.out
577.6 kB
AgH5C6Se.NC.ph.97deg.q5.in
292 Bytes
AgH5C6Se.NC.ph.97deg.q5.out
401.7 kB
AgH5C6Se.NC.ph.97deg.q5.r1.in
291 Bytes
AgH5C6Se.NC.ph.97deg.q5.r1.out
255.4 kB
AgH5C6Se.NC.ph.97deg.q6.in
292 Bytes
AgH5C6Se.NC.ph.97deg.q6.out
523.9 kB
AgH5C6Se.NC.ph.97deg.q8.in
292 Bytes
AgH5C6Se.NC.ph.97deg.q8.out
537.7 kB
AgH5C6Se.NC.ph.97deg.r1.out
982.9 kB
AgH5C6Se.NC.ph.97deg.r2.out
681.6 kB
AgH5C6Se.NC.scf.97deg.in
7.8 kB
AgH5C6Se.NC.scf.97deg.out
53.5 kB
AgH5C6Se.dynG0
675 Bytes
AgH5C6Se.dynG1
5.0 MB
AgH5C6Se.dynG2
7.7 MB
AgH5C6Se.dynG3
4.9 MB
AgH5C6Se.dynG4
7.7 MB
AgH5C6Se.dynG5
13.3 MB
AgH5C6Se.dynG6
7.7 MB
AgH5C6Se.dynG7
4.9 MB
AgH5C6Se.dynG8
7.7 MB
AgH5C6Se.dynG9
4.9 MB
dynmat.in
70 Bytes
dynmat.log
20.9 kB
README.txt
480 Bytes
vdW
2022_PBE_dftd3
2022.vc-relax-80-4x4x1.in
7.8 kB
2022.vc-relax-80-4x4x1.out
8.8 MB
2022.vc-relax.in
4.1 kB
2022.vc-relax.out
9.1 MB
2022_rVV10
2022.vc-relax-80-4x4x1.in
7.8 kB
2022.vc-relax-80-4x4x1.out
3.8 MB
2022.vc-relax.in
4.0 kB
2022.vc-relax.out
252.3 kB
2022.vc-relax.r1.in
7.8 kB
2022.vc-relax.r1.out
5.1 MB
README
242 Bytes
README.txt
242 Bytes
README
190 Bytes
README.txt
190 Bytes
ppt
Ag_ONCV_PBE-1.2.upf
115.6 kB
Ag_ONCV_rVV10-1.2.upf
256.2 kB
C_ONCV_PBE-1.2.upf
90.2 kB
C_ONCV_rVV10-1.2.upf
155.7 kB
H_ONCV_PBE-1.2.upf
65.0 kB
H_ONCV_rVV10-1.2.upf
107.6 kB
Se_ONCV_PBE-1.2.upf
115.5 kB
Se_ONCV_rVV10-1.2.upf
185.2 kB