Elastic_constants.zip
Die Vorschau zeigt nicht alle Dateien an.
Elastic_constants
DFT (main calculation)
P3HT_strain-1e-2
POSCAR
11.3 kB
POSCARS
DPOSCAR-000
6.5 kB
DPOSCAR-001
6.5 kB
DPOSCAR-002
6.5 kB
DPOSCAR-003
6.5 kB
DPOSCAR-004
6.5 kB
DPOSCAR-005
6.5 kB
DPOSCAR-006
6.5 kB
DPOSCAR-007
6.5 kB
DPOSCAR-008
6.5 kB
DPOSCAR-009
6.5 kB
DPOSCAR-010
6.5 kB
DPOSCAR-011
6.5 kB
DPOSCAR-012
6.5 kB
deform-000
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.0 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-001
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
1.9 kB
OUTCAR
140.9 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.4 kB
run.vasp
826 Bytes
vasprun.xml
107.6 kB
deform-002
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
1.9 kB
OUTCAR
140.9 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.4 kB
run.vasp
826 Bytes
vasprun.xml
107.6 kB
deform-003
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-004
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-005
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.0 kB
OUTCAR
143.0 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.5 kB
run.vasp
826 Bytes
vasprun.xml
108.0 kB
deform-006
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-007
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-008
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-009
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-010
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-011
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
deform-012
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
25.9 kB
IBZKPT
357 Bytes
INCAR
481 Bytes
KPOINTS
226 Bytes
OSZICAR
2.1 kB
OUTCAR
145.1 kB
PCDAT
234 Bytes
POSCAR
6.5 kB
POTCAR
427.9 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
4.0 kB
errors.vasp
0 Bytes
output.vasp
5.6 kB
run.vasp
826 Bytes
vasprun.xml
108.4 kB
elastic.dat
2.9 kB
force_constants.hdf5
583.0 kB
input
INCAR
481 Bytes
KPOINTS
226 Bytes
POTCAR
427.9 kB
run.vasp
786 Bytes
start.py
3.0 kB
PE_strain_1e-2
DPOSCAR-000
991 Bytes
DPOSCAR-001
1.0 kB
DPOSCAR-002
1.0 kB
DPOSCAR-003
1.0 kB
DPOSCAR-004
1.0 kB
DPOSCAR-005
1.0 kB
DPOSCAR-006
1.0 kB
DPOSCAR-007
1.0 kB
DPOSCAR-008
1.0 kB
DPOSCAR-009
1.0 kB
DPOSCAR-010
1.0 kB
DPOSCAR-011
1.0 kB
DPOSCAR-012
1.0 kB
POSCAR
1.6 kB
deform-000
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.0 kB
PCDAT
234 Bytes
POSCAR
991 Bytes
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-001
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-002
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-003
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-004
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-005
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
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POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-006
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-007
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-008
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-009
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-010
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
77.0 kB
IBZKPT
1.3 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
140.1 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
12.8 kB
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
121.2 kB
deform-011
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
96.2 kB
IBZKPT
1.6 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
158.9 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
POTCAR
271.7 kB
REPORT
0 Bytes
WAVECAR
0 Bytes
XDATCAR
676 Bytes
errors.vasp
80 Bytes
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
140.2 kB
deform-012
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
96.2 kB
IBZKPT
1.6 kB
INCAR
378 Bytes
KPOINTS
224 Bytes
OSZICAR
1.5 kB
OUTCAR
158.9 kB
PCDAT
234 Bytes
POSCAR
1.0 kB
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271.7 kB
REPORT
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676 Bytes
errors.vasp
0 Bytes
output.vasp
6.0 kB
run.sh
1.4 kB
vasprun.xml
140.2 kB
force_constants.hdf5
11.3 kB
input
INCAR
378 Bytes
KPOINTS
224 Bytes
POTCAR
271.7 kB
run.sh
1.4 kB
runvsc.pl
700 Bytes
strain-0d01.out
2.8 kB
PT_strain_1e-2
BPOSCAR
2.0 kB
DPOSCAR-000
2.0 kB
DPOSCAR-001
2.0 kB
DPOSCAR-002
2.0 kB
DPOSCAR-003
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DPOSCAR-004
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DPOSCAR-005
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DPOSCAR-006
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DPOSCAR-007
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DPOSCAR-008
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DPOSCAR-009
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DPOSCAR-010
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DPOSCAR-012
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deform-000
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EIGENVAL
57.8 kB
IBZKPT
957 Bytes
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383 Bytes
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1.8 kB
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139.1 kB
PCDAT
234 Bytes
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errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-001
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3.4 kB
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EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
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OUTCAR
139.2 kB
PCDAT
234 Bytes
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REPORT
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1.3 kB
errors.vasp
12.8 kB
output.vasp
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run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-002
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EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
139.2 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-003
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
139.2 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-004
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
139.2 kB
PCDAT
234 Bytes
POSCAR
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REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-005
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
139.2 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-006
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
139.2 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-007
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.9 kB
OUTCAR
141.3 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.3 kB
run.sh
1.4 kB
vasprun.xml
110.2 kB
deform-008
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.9 kB
OUTCAR
141.3 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.3 kB
run.sh
1.4 kB
vasprun.xml
110.2 kB
deform-009
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
67.4 kB
IBZKPT
1.1 kB
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
148.6 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
119.4 kB
deform-010
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
67.4 kB
IBZKPT
1.1 kB
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
148.6 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
12.8 kB
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
119.4 kB
deform-011
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
139.2 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
80 Bytes
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
deform-012
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
57.8 kB
IBZKPT
957 Bytes
INCAR
383 Bytes
KPOINTS
224 Bytes
OSZICAR
1.8 kB
OUTCAR
139.2 kB
PCDAT
234 Bytes
POSCAR
2.0 kB
REPORT
0 Bytes
XDATCAR
1.3 kB
errors.vasp
0 Bytes
output.vasp
7.2 kB
run.sh
1.4 kB
vasprun.xml
109.9 kB
dft_force_constants.hdf5
44.2 kB
force_constants.hdf5
58.5 kB
gammafreqs.dat
2.6 kB
input
INCAR
383 Bytes
KPOINTS
224 Bytes
POTCAR
427.9 kB
run.sh
1.4 kB
log.lammps
50.5 kB
mlip.ini
23 Bytes
phonopy_symcells.yaml
7.2 kB
pot.mtp
1.8 MB
relaxed.cfg
3.4 kB
run.sh
1.4 kB
runvsc.pl
700 Bytes
strain-0d01.txt
2.9 kB
tmp.pos
2.4 kB
MTP_MD
PE
clamped ion method
strain_dist10-2 (this is the strain distance in the main paper)
a
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
b
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
c
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
d
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
e
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
strain_dist10-3
a
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
b
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
c
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
d
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
e
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
strain_dist10-4
a
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
b
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
c
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
d
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
e
POSCAR
761 Bytes
POSCAR_relaxed
761 Bytes
elastic.dat
3.6 kB
force_constants.hdf5
12.4 kB
gammafreqs.dat
1.1 kB
pot.mtp
327.0 kB
relaxed ion method
a
OUTCAR_elastic
845 Bytes
POSCAR
761 Bytes
elastic_m.dat
564 Bytes
mlip.ini
23 Bytes
pot.mtp
327.0 kB
b
OUTCAR_elastic
845 Bytes
POSCAR
761 Bytes
elastic_m.dat
564 Bytes
log.lammps
79.9 kB
mlip.ini
23 Bytes
pot.mtp
327.0 kB
tmp.pos
1.2 kB
c
OUTCAR_elastic
845 Bytes
POSCAR
761 Bytes
elastic_m.dat
564 Bytes
log.lammps
80.0 kB
mlip.ini
23 Bytes
pot.mtp
327.0 kB
tmp.pos
1.2 kB
d
OUTCAR_elastic
845 Bytes
POSCAR
761 Bytes
elastic_m.dat
564 Bytes
log.lammps
80.1 kB
mlip.ini
23 Bytes
pot.mtp
327.0 kB
tmp.pos
1.2 kB
e
OUTCAR_elastic
845 Bytes
POSCAR
761 Bytes
elastic_m.dat
564 Bytes
log.lammps
80.0 kB
mlip.ini
23 Bytes
pot.mtp
327.0 kB
tmp.pos
1.2 kB