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@quantumNerd
quantumNerd authored Apr 9, 2020
1 parent 5b3b287 commit df86eb8
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15 changes: 15 additions & 0 deletions 3_H2/1_H2_relax/INCAR
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! initialization
System = H2 molecule
ISTART = 0 ! new calculation
ICHARG = 2

! electronic optimization
ENCUT = 300
ISMEAR = 0; SIGMA = 0.1

! ionic relaxation
IBRION = 2 ! use CG algorithm to converge
ISIF = 2 ! only relax atoms
NSW = 50 ! 50 ionic steps
EDIFFG = -0.02 ! forces smaller 0.02 A/eV

5 changes: 5 additions & 0 deletions 3_H2/1_H2_relax/KPOINTS
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k-points
0
Monkhorst Pack
1 1 1
0 0 0
9 changes: 9 additions & 0 deletions 3_H2/1_H2_relax/POSCAR
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H2 molecule
1.0
15.0 0.00 0.00
0.00 15.0 0.00
0.00 0.00 15.0
2
cart
0.00 0.00 0.00
0.00 0.00 0.74
13 changes: 13 additions & 0 deletions 3_H2/2_H2_no_spin_scf/INCAR
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! initialization
System = H2 molecule
ISTART = 0; ICHARG = 2 ! new calculation


! electronic optimization
ENCUT = 300
ISMEAR = 0; SIGMA = 0.1
EDIFF = 1E-05

! ionic relaxation
NSW=0 ! no ionic movement
IBRION=-1
5 changes: 5 additions & 0 deletions 3_H2/2_H2_no_spin_scf/KPOINTS
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k-points
0
Monkhorst Pack
1 1 1
0 0 0
13 changes: 13 additions & 0 deletions 3_H2/2_H2_no_spin_scf/POSCAR
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H2 molecule
1.00000000000000
15.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 15.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
H
2
Direct
0.0000000000000000 0.0000000000000000 -0.0003610195091201
0.0000000000000000 0.0000000000000000 0.0496943528424568

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
18 changes: 18 additions & 0 deletions 3_H2/3_H_spin_scf/INCAR
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! initialization
System = H atom
ISTART = 0; ICHARG = 2 ! new calculation


! electronic optimization
ENCUT = 300
ISMEAR = 0; SIGMA = 0.1
EDIFF = 1E-05
NELM = 80

! ionic relaxation
NSW=0 ! no ionic movement
IBRION=-1

! magnetic
ISPIN=2

5 changes: 5 additions & 0 deletions 3_H2/3_H_spin_scf/KPOINTS
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k-points
0
Monkhorst Pack
1 1 1
0 0 0
8 changes: 8 additions & 0 deletions 3_H2/3_H_spin_scf/POSCAR
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H2 atom
1.0
15.0 0.00 0.00
0.00 15.0 0.00
0.00 0.00 15.0
1
cart
0.00 0.00 0.00
15 changes: 15 additions & 0 deletions 3_H2/add_1_H_no_spin_scf/INCAR
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! initialization
System = H atom
ISTART = 0; ICHARG = 2 ! new calculation


! electronic optimization
ENCUT = 300
ISMEAR = 0; SIGMA = 0.1
EDIFF = 1E-05

! ionic relaxation
NSW=0 ! no ionic movement
IBRION=-1


5 changes: 5 additions & 0 deletions 3_H2/add_1_H_no_spin_scf/KPOINTS
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k-points
0
Monkhorst Pack
1 1 1
0 0 0
8 changes: 8 additions & 0 deletions 3_H2/add_1_H_no_spin_scf/POSCAR
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H2 atom
1.0
15.0 0.00 0.00
0.00 15.0 0.00
0.00 0.00 15.0
1
cart
0.00 0.00 0.00
17 changes: 17 additions & 0 deletions 3_H2/add_2_H2_spin_scf/INCAR
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! initialization
System = H2 molecule
ISTART = 0; ICHARG = 2 ! new calculation


! electronic optimization
ENCUT = 300
ISMEAR = 0; SIGMA = 0.1
EDIFF = 1E-05
NELM = 80

! ionic relaxation
NSW=0 ! no ionic movement
IBRION=-1

! magnetic
ISPIN=2
5 changes: 5 additions & 0 deletions 3_H2/add_2_H2_spin_scf/KPOINTS
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@@ -0,0 +1,5 @@
k-points
0
Monkhorst Pack
1 1 1
0 0 0
13 changes: 13 additions & 0 deletions 3_H2/add_2_H2_spin_scf/POSCAR
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H2 molecule
1.00000000000000
15.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 15.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
H
2
Direct
0.0000000000000000 0.0000000000000000 -0.0003610195091201
0.0000000000000000 0.0000000000000000 0.0496943528424568

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
15 changes: 15 additions & 0 deletions 4_Si_band/1_relax/INCAR
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! initialization
System = bulk Si
ISTART = 0 ! new calculation
ICHARG = 2

! electronic optimization
ENCUT = 250
ISMEAR = 0; SIGMA = 0.1

! ionic relaxation
IBRION = 2 ! use CG algorithm to converge
ISIF = 3 ! relax atoms and cell
NSW = 100 ! 100 ionic steps
EDIFFG = -0.02 ! forces smaller 0.02 A/eV

5 changes: 5 additions & 0 deletions 4_Si_band/1_relax/KPOINTS
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k-points
0
Monkhorst Pack
11 11 11
0 0 0
9 changes: 9 additions & 0 deletions 4_Si_band/1_relax/POSCAR
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system Si
5.430
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
cart
0.00 0.00 0.00
0.25 0.25 0.25
14 changes: 14 additions & 0 deletions 4_Si_band/2_scf/INCAR
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! initialization
System = bulk Si
ISTART = 0; ICHARG = 2 ! new calculation


! electronic optimization
ENCUT = 250
ISMEAR = 0; SIGMA = 0.1
EDIFF = 1E-06

! ionic relaxation
NSW=0 ! no ionic movement
IBRION=-1

5 changes: 5 additions & 0 deletions 4_Si_band/2_scf/KPOINTS
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k-points
0
Monkhorst Pack
11 11 11
0 0 0
9 changes: 9 additions & 0 deletions 4_Si_band/2_scf/POSCAR
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system Si
5.430
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
cart
0.00 0.00 0.00
0.25 0.25 0.25
14 changes: 14 additions & 0 deletions 4_Si_band/3_dos/INCAR
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! initialization
System = bulk Si
ISTART = 1; ICHARG = 11 ! charge read from CHGCAR

! electronic optimization
ENCUT = 250
ISMEAR = -5 ! tetrahedron method

! DOS
LORBIT = 11 ! output DOSCAR and PROCAR (total DOS and l,m partial DOS)
NEDOS = 1000 ! number of points of DOS
! EMIN = ! energy range of DOS
! EMAX =
! NBANDS = ! number of bands, obtained in OUTCAR or EIGENVAL of scf calculation
5 changes: 5 additions & 0 deletions 4_Si_band/3_dos/KPOINTS
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k-points
0
Monkhorst Pack
21 21 21
0 0 0
9 changes: 9 additions & 0 deletions 4_Si_band/3_dos/POSCAR
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@@ -0,0 +1,9 @@
system Si
5.430
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
cart
0.00 0.00 0.00
0.25 0.25 0.25
11 changes: 11 additions & 0 deletions 4_Si_band/4_band/INCAR
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! initialization
System = bulk Si
ISTART = 0; ICHARG = 11 ! charge read from CHGCAR

! electronic optimization
ENCUT = 250
ISMEAR = 0; SIGMA = 0.1;

! DOS
LORBIT = 11 ! output DOSCAR and PROCAR (total DOS and partial DOS)

15 changes: 15 additions & 0 deletions 4_Si_band/4_band/KPOINTS
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kpoints for bandstructure L-G-X-U K-G
10
line
reciprocal
0.50000 0.50000 0.50000 1
0.00000 0.00000 0.00000 1

0.00000 0.00000 0.00000 1
0.00000 0.50000 0.50000 1

0.00000 0.50000 0.50000 1
0.25000 0.62500 0.62500 1

0.37500 0.7500 0.37500 1
0.00000 0.00000 0.00000 1
13 changes: 13 additions & 0 deletions 4_Si_band/4_band/POSCAR
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system Si
5.43000000000000
0.5032916007616510 0.5032916007616510 0.0000000000000000
-0.0000000000000000 0.5032916007616510 0.5032916007616510
0.5032916007616510 0.0000000000000000 0.5032916007616510
Si
2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
Binary file added 4_Si_band/DiamondSi.tgz
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