calculating band structure of graphne
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calculating band structure of graphne
Hello, vasp users. I?m in trouble calculating band structure of graphene. (I?m very beginner of vasp.)
Here, I post my input files. Please check and give me some advice. Thank you.
In the first run, I set the input files like this.
INCAR
SYSTEM = gra
Startparameter for this run:
PREC = medium medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
EDIFF = 0.1E-03 stopping-criterion for ELM
NSW = 0 number of steps for IOM
NBANDS = 30
KPOINTS
Monkhorst Pack
0
Monkhorst Pack
9 9 1
0 0 0
POSCAR
C
1
2.460 0.0 0.0
-1.23 2.1304225 0.0
0.0 0.0 20.0
2
Cartesian
0.000036717 1.420230989 10.00000000
1.229962743 0.710190569 10.00000000
POTCAR
I used PAW_GGA C 05Jan2001 POTCAR file.
In the second run, I changed INCAR and KPOINTS files.
INCAR
SYSTEM = gra
Startparameter for this run:
PREC = medium medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const (only change this line)
EDIFF = 0.1E-03 stopping-criterion for ELM
NSW = 0 number of steps for IOM
NBANDS = 30
KPOINTS
KPOINTS
10 ! 10 intersections
Line-mode
rec
.000000000000000 .000000000000000 .000000000000000 !(Gamma)
.000000000000000 .500000000000000 .000000000000000 !(M)
.000000000000000 .500000000000000 .000000000000000 !(M)
.333333333333333 .333333333333333 .000000000000000 !(K)
.333333333333333 .333333333333333 .000000000000000 !(K)
.000000000000000 .000000000000000 .000000000000000 !(Gamma)
Here, I post my input files. Please check and give me some advice. Thank you.
In the first run, I set the input files like this.
INCAR
SYSTEM = gra
Startparameter for this run:
PREC = medium medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
EDIFF = 0.1E-03 stopping-criterion for ELM
NSW = 0 number of steps for IOM
NBANDS = 30
KPOINTS
Monkhorst Pack
0
Monkhorst Pack
9 9 1
0 0 0
POSCAR
C
1
2.460 0.0 0.0
-1.23 2.1304225 0.0
0.0 0.0 20.0
2
Cartesian
0.000036717 1.420230989 10.00000000
1.229962743 0.710190569 10.00000000
POTCAR
I used PAW_GGA C 05Jan2001 POTCAR file.
In the second run, I changed INCAR and KPOINTS files.
INCAR
SYSTEM = gra
Startparameter for this run:
PREC = medium medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const (only change this line)
EDIFF = 0.1E-03 stopping-criterion for ELM
NSW = 0 number of steps for IOM
NBANDS = 30
KPOINTS
KPOINTS
10 ! 10 intersections
Line-mode
rec
.000000000000000 .000000000000000 .000000000000000 !(Gamma)
.000000000000000 .500000000000000 .000000000000000 !(M)
.000000000000000 .500000000000000 .000000000000000 !(M)
.333333333333333 .333333333333333 .000000000000000 !(K)
.333333333333333 .333333333333333 .000000000000000 !(K)
.000000000000000 .000000000000000 .000000000000000 !(Gamma)
Last edited by d7cf88 on Thu Jul 26, 2012 9:11 am, edited 1 time in total.
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- Global Moderator
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Re: calculating band structure of graphne
Hi,
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