HKUST-1_VASP_Energy_Convergence_Tests.zip
HKUST-1_FHI-aims_Geometry_Optimizations.zip
36.0 MB
HKUST-1_VASP_Energy_Convergence_Tests
AFM
energy_cutoff
1000
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
119.1 kB
OUTCAR
7.1 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
375.4 kB
vasprun.xml
1.9 MB
1100
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
202.2 kB
OUTCAR
13.6 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
780.5 kB
vasprun.xml
3.7 MB
1200
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
202.7 kB
OUTCAR
13.3 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
750.7 kB
vasprun.xml
3.6 MB
1300
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
213.1 kB
OUTCAR
14.1 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
798.3 kB
vasprun.xml
3.8 MB
1400
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
208.5 kB
OUTCAR
13.9 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
792.4 kB
vasprun.xml
3.7 MB
1500
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
207.1 kB
OUTCAR
13.7 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
780.5 kB
vasprun.xml
3.7 MB
600
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
169.2 kB
OUTCAR
10.7 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
595.8 kB
vasprun.xml
2.9 MB
700
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
153.9 kB
OUTCAR
9.6 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
524.3 kB
vasprun.xml
2.6 MB
800
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
211.1 kB
OUTCAR
14.3 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
822.1 kB
vasprun.xml
3.8 MB
900
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
176.1 kB
OUTCAR
11.5 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
649.4 kB
vasprun.xml
3.1 MB
k-grid
1x1x1
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
28.9 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
4.1 kB
OUTCAR
228.7 kB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
163.2 kB
2x2x2
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
230.1 kB
IBZKPT
657 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
4.2 kB
OUTCAR
447.3 kB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
390.6 kB
3x3x3
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
287.5 kB
IBZKPT
807 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
4.1 kB
OUTCAR
506.9 kB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
455.1 kB
4x4x4
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
1.8 MB
IBZKPT
4.9 kB
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
4.1 kB
OUTCAR
2.2 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
2.2 MB
5x5x5
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
1.1 MB
IBZKPT
3.0 kB
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
4.1 kB
OUTCAR
1.4 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
1.4 MB
6x6x6
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
6.2 MB
IBZKPT
16.3 kB
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
4.0 kB
OUTCAR
6.9 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
7.1 MB
FM
energy_cutoff
1000
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
132.2 kB
OUTCAR
7.2 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
357.6 kB
vasprun.xml
1.9 MB
1100
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
154.0 kB
OUTCAR
8.4 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
411.2 kB
vasprun.xml
2.2 MB
1200
CONTCAR
17.5 kB
DOSCAR
0 Bytes
EIGENVAL
0 Bytes
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
183.6 kB
OUTCAR
12.0 MB
PCDAT
0 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
655.4 kB
vasprun.xml
3.1 MB
1300
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
206.4 kB
OUTCAR
12.6 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
667.3 kB
vasprun.xml
3.3 MB
1400
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
207.4 kB
OUTCAR
13.5 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
744.7 kB
vasprun.xml
3.6 MB
1500
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
193.8 kB
OUTCAR
13.0 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
726.8 kB
vasprun.xml
3.4 MB
600
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
258.5 kB
OUTCAR
16.4 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
899.6 kB
vasprun.xml
4.3 MB
700
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
190.8 kB
OUTCAR
11.8 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
631.5 kB
vasprun.xml
3.1 MB
800
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
223.6 kB
OUTCAR
14.5 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
804.3 kB
vasprun.xml
3.8 MB
900
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.6 kB
KPOINTS
104 Bytes
OSZICAR
5.4 kB
OUTCAR
263.2 kB
PCDAT
234 Bytes
POSCAR
17.5 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
169.8 kB
k-grid
1x1x1
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
30.0 kB
IBZKPT
132 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
3.9 kB
OUTCAR
225.3 kB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
163.7 kB
2x2x2
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
119.2 kB
IBZKPT
357 Bytes
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
3.8 kB
OUTCAR
319.0 kB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
264.1 kB
3x3x3
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
416.8 kB
IBZKPT
1.1 kB
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
3.8 kB
OUTCAR
638.8 kB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
599.9 kB
4x4x4
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
952.5 kB
IBZKPT
2.5 kB
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
3.8 kB
OUTCAR
1.2 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
1.2 MB
5x5x5
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
1.9 MB
IBZKPT
4.8 kB
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
3.8 kB
OUTCAR
2.2 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
2.2 MB
6x6x6
CONTCAR
17.5 kB
DOSCAR
18.3 kB
EIGENVAL
3.2 MB
IBZKPT
8.2 kB
INCAR
1.7 kB
KPOINTS
104 Bytes
OSZICAR
3.8 kB
OUTCAR
3.6 MB
PCDAT
234 Bytes
POSCAR
9.8 kB
POTCAR
798.8 kB
XDATCAR
6.2 kB
vasprun.xml
3.8 MB