ALD-BTE.zip
ALD-BTE
PE
DFT, 300 K cell
POSCAR
1.6 kB
RTA, qmesh 6x10x160
POSCAR
1.6 kB
fc2.hdf5
243.3 kB
grid_address-m160106.hdf5
29.3 kB
ir_grid_points.yaml
297.3 kB
kappa-m160106.hdf5
7.6 MB
phono3py.yaml
87.4 kB
runGP-0.sh
10.0 kB
slurm-4637932.out
4.1 MB
example displacement
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
16.1 kB
DOSCAR
11.1 kB
EIGENVAL
32.7 kB
IBZKPT
357 Bytes
INCAR
389 Bytes
KPOINTS
223 Bytes
OSZICAR
1.4 kB
OUTCAR
149.4 kB
PCDAT
234 Bytes
POSCAR
9.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
8 Bytes
XDATCAR
5.7 kB
vasprun.xml
129.6 kB
fc2.hdf5
591.9 kB
fc3.hdf5
246.3 MB
full BTE, qmesh 4x6x160
POSCAR
1.6 kB
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.5 kB
fc2.hdf5
243.3 kB
fc3.hdf5
11 Bytes
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
5.0 MB
phono3py.yaml
87.4 kB
runGP-0.sh
5.3 kB
slurm-1776574.out
2.0 MB
slurm-4744548.out
2.1 MB
DFT, DFT-relaxed cell
POSCAR
1.6 kB
RTA, q-mesh 10x15x160
POSCAR
1.6 kB
fc2.hdf5
4.6 MB
grid_address-m1601510.hdf5
53.0 kB
ir_grid_points.yaml
595.8 kB
kappa-m1601510.hdf5
20.9 MB
phono3py.yaml
87.4 kB
runGP-0.sh
1.4 kB
runGP-1.sh
1.4 kB
runGP-10.sh
1.4 kB
runGP-100.sh
1.4 kB
runGP-101.sh
1.4 kB
runGP-102.sh
1.4 kB
runGP-103.sh
1.4 kB
runGP-104.sh
1.4 kB
runGP-105.sh
1.4 kB
runGP-106.sh
1.4 kB
runGP-107.sh
1.4 kB
runGP-11.sh
1.4 kB
runGP-12.sh
1.4 kB
runGP-13.sh
1.4 kB
runGP-14.sh
1.4 kB
runGP-15.sh
1.4 kB
runGP-16.sh
1.4 kB
runGP-17.sh
1.4 kB
runGP-18.sh
1.4 kB
runGP-19.sh
1.4 kB
runGP-2.sh
1.4 kB
runGP-20.sh
1.4 kB
runGP-21.sh
1.4 kB
runGP-22.sh
1.4 kB
runGP-23.sh
1.4 kB
runGP-24.sh
1.4 kB
runGP-25.sh
1.4 kB
runGP-26.sh
1.4 kB
runGP-27.sh
1.4 kB
runGP-28.sh
1.4 kB
runGP-29.sh
1.4 kB
runGP-3.sh
1.4 kB
runGP-30.sh
1.4 kB
runGP-31.sh
1.4 kB
runGP-32.sh
1.4 kB
runGP-33.sh
1.4 kB
runGP-34.sh
1.4 kB
runGP-35.sh
1.4 kB
runGP-36.sh
1.4 kB
runGP-37.sh
1.4 kB
runGP-38.sh
1.4 kB
runGP-39.sh
1.4 kB
runGP-4.sh
1.4 kB
runGP-40.sh
1.4 kB
runGP-41.sh
1.4 kB
runGP-42.sh
1.4 kB
runGP-43.sh
1.4 kB
runGP-44.sh
1.4 kB
runGP-45.sh
1.4 kB
runGP-46.sh
1.4 kB
runGP-47.sh
1.4 kB
runGP-48.sh
1.4 kB
runGP-49.sh
1.4 kB
runGP-5.sh
1.4 kB
runGP-50.sh
1.4 kB
runGP-51.sh
1.4 kB
runGP-52.sh
1.4 kB
runGP-53.sh
1.4 kB
runGP-54.sh
1.4 kB
runGP-55.sh
1.4 kB
runGP-56.sh
1.4 kB
runGP-57.sh
1.4 kB
runGP-58.sh
1.4 kB
runGP-59.sh
1.4 kB
runGP-6.sh
1.4 kB
runGP-60.sh
1.4 kB
runGP-61.sh
1.4 kB
runGP-62.sh
1.4 kB
runGP-63.sh
1.4 kB
runGP-64.sh
1.4 kB
runGP-65.sh
1.4 kB
runGP-66.sh
1.4 kB
runGP-67.sh
1.4 kB
runGP-68.sh
1.4 kB
runGP-69.sh
1.4 kB
runGP-7.sh
1.4 kB
runGP-70.sh
1.4 kB
runGP-71.sh
1.4 kB
runGP-72.sh
1.4 kB
runGP-73.sh
1.4 kB
runGP-74.sh
1.4 kB
runGP-75.sh
1.4 kB
runGP-76.sh
1.4 kB
runGP-77.sh
1.4 kB
runGP-78.sh
1.4 kB
runGP-79.sh
1.4 kB
runGP-8.sh
1.4 kB
runGP-80.sh
1.4 kB
runGP-81.sh
1.4 kB
runGP-82.sh
1.4 kB
runGP-83.sh
1.4 kB
runGP-84.sh
1.4 kB
runGP-85.sh
1.4 kB
runGP-86.sh
1.4 kB
runGP-87.sh
1.4 kB
runGP-88.sh
1.4 kB
runGP-89.sh
1.4 kB
runGP-9.sh
1.4 kB
runGP-90.sh
1.4 kB
runGP-91.sh
1.4 kB
runGP-92.sh
1.4 kB
runGP-93.sh
1.4 kB
runGP-94.sh
1.4 kB
runGP-95.sh
1.4 kB
runGP-96.sh
1.4 kB
runGP-97.sh
1.4 kB
runGP-98.sh
1.4 kB
runGP-99.sh
1.4 kB
slurm-2072706.out
84.8 kB
slurm-2072707.out
84.8 kB
slurm-2072708.out
84.8 kB
slurm-2072709.out
84.8 kB
slurm-2072710.out
84.8 kB
slurm-2072711.out
84.8 kB
slurm-2072712.out
84.8 kB
slurm-2072713.out
84.8 kB
slurm-2072714.out
84.8 kB
slurm-2072715.out
84.8 kB
slurm-2072716.out
84.8 kB
slurm-2072717.out
84.8 kB
slurm-2072718.out
84.8 kB
slurm-2072719.out
84.8 kB
slurm-2072720.out
84.8 kB
slurm-2072721.out
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slurm-2072722.out
84.8 kB
slurm-2072723.out
84.8 kB
slurm-2072724.out
84.8 kB
slurm-2072725.out
84.8 kB
slurm-2072726.out
84.8 kB
slurm-2072727.out
84.8 kB
slurm-2072728.out
84.8 kB
slurm-2072729.out
84.8 kB
slurm-2072730.out
77.6 kB
slurm-2072731.out
84.8 kB
slurm-2072732.out
84.8 kB
slurm-2072733.out
84.8 kB
slurm-2072734.out
84.8 kB
slurm-2072735.out
84.8 kB
slurm-2072736.out
84.8 kB
slurm-2072737.out
84.8 kB
slurm-2072738.out
84.8 kB
slurm-2072739.out
84.8 kB
slurm-2072740.out
84.8 kB
slurm-2072741.out
84.8 kB
slurm-2072742.out
84.8 kB
slurm-2072743.out
84.8 kB
slurm-2072744.out
84.8 kB
slurm-2072745.out
84.8 kB
slurm-2072746.out
84.8 kB
slurm-2072747.out
84.8 kB
slurm-2072748.out
84.8 kB
slurm-2072749.out
84.8 kB
slurm-2072751.out
84.8 kB
slurm-2072752.out
84.8 kB
slurm-2072753.out
84.8 kB
slurm-2072754.out
84.8 kB
slurm-2072755.out
84.8 kB
slurm-2072756.out
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slurm-2072757.out
84.8 kB
slurm-2072758.out
84.8 kB
slurm-2072759.out
84.8 kB
slurm-2072760.out
82.2 kB
slurm-2072761.out
84.8 kB
slurm-2072762.out
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slurm-2072765.out
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slurm-2072768.out
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slurm-2072769.out
84.8 kB
slurm-2072770.out
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slurm-2072771.out
84.8 kB
slurm-2072772.out
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slurm-2072773.out
84.8 kB
slurm-2072774.out
84.8 kB
slurm-2072775.out
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slurm-2072776.out
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slurm-2072777.out
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slurm-2072778.out
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slurm-2072779.out
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slurm-2072780.out
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slurm-2072781.out
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slurm-2072782.out
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slurm-2072783.out
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slurm-2072784.out
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slurm-2072785.out
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slurm-2072786.out
84.8 kB
slurm-2072787.out
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slurm-2072788.out
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slurm-2072789.out
84.8 kB
slurm-2072790.out
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slurm-2072791.out
84.8 kB
slurm-2072792.out
84.8 kB
slurm-2072793.out
84.8 kB
slurm-2072794.out
84.8 kB
slurm-2072795.out
84.8 kB
slurm-2072796.out
84.8 kB
slurm-2072797.out
84.8 kB
slurm-2072799.out
84.8 kB
slurm-2072800.out
84.8 kB
slurm-2072801.out
84.8 kB
slurm-2072802.out
84.8 kB
slurm-2072803.out
84.8 kB
slurm-2072804.out
84.8 kB
slurm-2072805.out
84.8 kB
slurm-2072806.out
84.8 kB
slurm-2072807.out
84.8 kB
slurm-2072808.out
84.8 kB
slurm-2072809.out
84.8 kB
slurm-2072810.out
84.8 kB
slurm-2072811.out
84.8 kB
slurm-2072812.out
84.8 kB
slurm-2072813.out
84.8 kB
slurm-2072814.out
84.8 kB
slurm-2072815.out
84.8 kB
slurm-2073922.out
84.8 kB
slurm-2073923.out
84.8 kB
example displacement
CHG
0 Bytes
CONTCAR
16.1 kB
DOSCAR
11.1 kB
EIGENVAL
29.2 kB
IBZKPT
357 Bytes
INCAR
482 Bytes
KPOINTS
223 Bytes
OSZICAR
2.0 kB
OUTCAR
149.9 kB
PCDAT
234 Bytes
POSCAR
9.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
XDATCAR
5.7 kB
run.vasp
715 Bytes
vasprun.xml
118.3 kB
fc2.hdf5
4.6 MB
fc3.hdf5
253.9 MB
full BTE, q-mesh 160x6x4
POSCAR
1.6 kB
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
4.6 MB
fc3.hdf5
11 Bytes
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
6.5 MB
phono3py.yaml
87.4 kB
runGP-0.sh
1.4 kB
runGP-1.sh
1.4 kB
runGP-2.sh
1.4 kB
runGP-3.sh
1.4 kB
runGP-4.sh
1.4 kB
runGP-5.sh
1.4 kB
runGP-6.sh
1.4 kB
runGP-7.sh
1.4 kB
runGP-8.sh
1.4 kB
slurm-335678.out
234.2 kB
slurm-335679.out
234.2 kB
slurm-335680.out
234.2 kB
slurm-335681.out
234.2 kB
slurm-335682.out
234.2 kB
slurm-335683.out
234.2 kB
slurm-335684.out
234.2 kB
slurm-335685.out
234.2 kB
slurm-335686.out
234.2 kB
slurm-363606.out
2.0 MB
MTP, 300 K cell
a
FORCES_FC3
61.5 MB
LBTE_160x6x4
POSCAR
761 Bytes
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
226.0 kB
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
5.1 MB
phono3py.yaml
87.4 kB
runGP-0.sh
5.3 kB
slurm-1760724.out
4.0 kB
slurm-1764498.out
2.0 MB
slurm-4672909.out
2.1 MB
MLP_energies.dat
175.7 kB
POSCAR
761 Bytes
SPOSCAR
9.0 kB
fc3.hdf5
290.7 MB
force_constants.hdf5
226.0 kB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
b
FORCES_FC3
61.5 MB
LBTE_160x6x4
POSCAR
761 Bytes
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
225.6 kB
fc3.hdf5
11 Bytes
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
5.1 MB
phono3py.yaml
87.4 kB
runGP-0.sh
5.3 kB
slurm-1760726.out
5.9 kB
slurm-1764500.out
2.0 MB
slurm-4672913.out
2.1 MB
MLP_energies.dat
175.7 kB
POSCAR
761 Bytes
SPOSCAR
9.0 kB
fc2_6x3x2.hdf5
225.6 kB
fc3.hdf5
294.1 MB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
c
FORCES_FC3
61.5 MB
LBTE_160x6x4
POSCAR
761 Bytes
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
226.4 kB
fc3.hdf5
11 Bytes
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
5.0 MB
phono3py.yaml
87.4 kB
runGP-0.sh
5.3 kB
slurm-1760727.out
4.0 kB
slurm-1764503.out
2.0 MB
slurm-4672916.out
2.1 MB
MLP_energies.dat
175.7 kB
POSCAR
761 Bytes
SPOSCAR
9.0 kB
collect_collisions.sh
1.3 kB
fc3.hdf5
294.1 MB
force_constants.hdf5
226.4 kB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
d
FORCES_FC3
61.5 MB
LBTE_160x6x4
POSCAR
761 Bytes
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
226.7 kB
fc3.hdf5
11 Bytes
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
5.0 MB
phono3py.yaml
87.4 kB
runGP-0.sh
5.3 kB
slurm-1760728.out
4.0 kB
slurm-1764505.out
2.0 MB
slurm-4672917.out
2.1 MB
MLP_energies.dat
175.7 kB
POSCAR
761 Bytes
SPOSCAR
9.0 kB
fc2_6x3x2.hdf5
226.7 kB
fc3.hdf5
292.4 MB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
e
FORCES_FC3
61.5 MB
LBTE_160x6x4
POSCAR
761 Bytes
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
227.0 kB
fc3.hdf5
11 Bytes
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
5.0 MB
phono3py.yaml
87.4 kB
runGP-0.sh
3.1 kB
runGP-1.sh
3.1 kB
slurm-1753411.out
2.0 MB
slurm-4661324.out
1.0 MB
slurm-4661325.out
1.0 MB
MLP_energies.dat
175.7 kB
POSCAR
761 Bytes
SPOSCAR
9.0 kB
fc3.hdf5
297.3 MB
force_constants.hdf5
227.0 kB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
MTP, DFT-relaxed cell
README.md
336 Bytes
a
FORCES_FC3
61.5 MB
MLP_energies.dat
175.7 kB
POSCAR
761 Bytes
RTA_10x15x160
kappa-m1601510.hdf5
16.0 MB
SPOSCAR
9.0 kB
fc3.hdf5
289.2 MB
force_constants.hdf5
236.3 kB
fullBTE_10x15x60
kappa-m601510.hdf5
8.4 MB
fullBTE_4x6x160
kappa-m601510.hdf5
8.4 MB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
b
FORCES_FC3
61.5 MB
MLP_energies.dat
175.7 kB
POSCAR
761 Bytes
RTA_10x15x160
kappa-m1601510.hdf5
16.0 MB
SPOSCAR
9.0 kB
fullBTE_10x15x60
kappa-m601510.hdf5
8.4 MB
fullBTE_4x6x160
kappa-m601510.hdf5
8.4 MB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
c
FORCES_FC3
61.5 MB
POSCAR
761 Bytes
RTA_10x15x160
kappa-m1601510.hdf5
16.0 MB
fullBTE_10x15x60
kappa-m601510.hdf5
8.4 MB
fullBTE_4x6x160
kappa-m16064.hdf5
5.0 MB
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
d (best)
POSCAR
761 Bytes
RTA_10x15x160
POSCAR
761 Bytes
fc2.hdf5
235.9 kB
grid_address-m1601510.hdf5
53.0 kB
ir_grid_points.yaml
595.8 kB
kappa-m1601510.hdf5
16.0 MB
phono3py.yaml
87.4 kB
runGP-0.sh
3.4 kB
runGP-1.sh
3.4 kB
runGP-2.sh
3.4 kB
runGP-3.sh
3.4 kB
runGP-4.sh
3.4 kB
runGP-5.sh
3.4 kB
runGP-6.sh
3.4 kB
runGP-7.sh
3.4 kB
slurm-1436539.out
1.0 MB
slurm-1436540.out
1.0 MB
slurm-1436541.out
1.0 MB
slurm-1436542.out
1.0 MB
slurm-1436543.out
1.0 MB
slurm-1436544.out
1.0 MB
slurm-1436545.out
1.0 MB
slurm-1436546.out
1.0 MB
SPOSCAR
9.0 kB
fc2_6x3x2.hdf5
235.9 kB
fc3.hdf5
288.6 MB
fullBTE_4x6x160
POSCAR
761 Bytes
coleigs-m16064.hdf5
841.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
235.9 kB
grid_address-m16064.hdf5
17.1 kB
ir_grid_points.yaml
148.7 kB
kappa-m16064.hdf5
5.0 MB
phono3py.yaml
87.4 kB
runGP-0.sh
3.1 kB
runGP-1.sh
3.1 kB
slurm-1114902.out
2.0 MB
slurm-3159265.out
1.0 MB
slurm-3159266.out
1.0 MB
log.lammps
10.9 MB
mlip.ini
23 Bytes
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
e
POSCAR
761 Bytes
RTA_10x15x160
kappa-m1601510.hdf5
16.0 MB
fc3.hdf5
286.5 MB
fullBTE_10x15x60
kappa-m601510.hdf5
8.4 MB
fullBTE_4x6x160
kappa-m1601510.hdf5
16.0 MB
phono3py.yaml
46.8 kB
phono3py_disp.yaml
841.6 kB
pot.mtp
1.8 MB
PT
MTP, 300 K cell
a
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.5 kB
fc2.hdf5
548.2 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
2.2 kB
slurm-2274544.out
1.9 kB
slurm-2274562.out
1.3 MB
slurm-5320709.out
1.4 MB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc2_3x2x4.hdf5
548.2 kB
fc3.hdf5
734.1 MB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
tmp.pos
16.1 kB
b
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.5 kB
fc2.hdf5
548.5 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
2.2 kB
slurm-2274567.out
1.3 MB
slurm-5320714.out
1.4 MB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc2_3x2x4.hdf5
548.5 kB
fc3.hdf5
734.1 MB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
tmp.pos
16.1 kB
c
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.5 kB
fc2.hdf5
546.0 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
2.2 kB
slurm-2274568.out
1.3 MB
slurm-5320721.out
1.4 MB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc2_3x2x4.hdf5
546.0 kB
fc3.hdf5
733.9 MB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
tmp.pos
16.1 kB
d
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.5 kB
fc2.hdf5
545.9 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
2.2 kB
slurm-2274571.out
1.3 MB
slurm-5320719.out
1.4 MB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc2_3x2x4.hdf5
545.9 kB
fc3.hdf5
734.2 MB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
tmp.pos
16.1 kB
e
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.5 kB
fc2.hdf5
547.2 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
2.2 kB
slurm-2274573.out
1.3 MB
slurm-5320720.out
1.4 MB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc2_3x2x4.hdf5
547.2 kB
fc3.hdf5
734.3 MB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
tmp.pos
16.1 kB
MTP, DFT-relaxed cell
a
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
551.2 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
1.5 kB
runGP-1.sh
1.5 kB
slurm-1744147.out
1.3 MB
slurm-4656390.out
676.9 kB
slurm-4656391.out
676.9 kB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc3.hdf5
734.2 MB
force_constants.hdf5
551.2 kB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
b
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
549.5 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
1.2 kB
runGP-1.sh
1.2 kB
runGP-2.sh
1.2 kB
runGP-3.sh
1.2 kB
slurm-1735040.out
1.3 MB
slurm-4651639.out
339.3 kB
slurm-4651640.out
339.3 kB
slurm-4651641.out
339.3 kB
slurm-4651642.out
339.3 kB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc3.hdf5
734.2 MB
force_constants.hdf5
549.5 kB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
c
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
551.1 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
1.5 kB
runGP-1.sh
1.5 kB
slurm-1744148.out
1.3 MB
slurm-4656392.out
676.9 kB
slurm-4656393.out
676.9 kB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc3.hdf5
734.2 MB
force_constants.hdf5
551.1 kB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
d
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
550.4 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
1.5 kB
runGP-1.sh
1.5 kB
slurm-1744149.out
1.3 MB
slurm-4656395.out
676.9 kB
slurm-4656396.out
676.9 kB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc3.hdf5
733.9 MB
force_constants.hdf5
550.4 kB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB
e
FORCES_FC3
645.7 MB
LBTE_6x4x48
POSCAR
1.5 kB
coleigs-m6448.hdf5
606.9 kB
collect_collisions.sh
1.3 kB
fc2.hdf5
551.4 kB
fc3.hdf5
11 Bytes
grid_address-m6448.hdf5
10.9 kB
ir_grid_points.yaml
46.0 kB
kappa-m6448.hdf5
3.5 MB
phono3py.yaml
138.7 kB
runGP-0.sh
1.5 kB
runGP-1.sh
1.5 kB
slurm-1744150.out
1.3 MB
slurm-4656398.out
676.9 kB
slurm-4656399.out
676.9 kB
MLP_energies.dat
1.2 MB
POSCAR
1.5 kB
SPOSCAR
13.9 kB
fc3.hdf5
734.2 MB
force_constants.hdf5
551.4 kB
init.cfg
14.4 kB
log.lammps
73.6 MB
mlip.ini
23 Bytes
phono3py.yaml
75.5 kB
phono3py_disp.yaml
5.4 MB
pot.mtp
1.8 MB