How to plot bandstructures along the symetries directions
Posted: Wed Dec 06, 2006 7:58 pm
I dont know if someone has the same problem like me, I am trying to figured out how to plot bandstructures along the symetries directions for an FCC material, i was looking in the manual and in the workshop cited in the Vasp forum
http://cms.mpi.univie.ac.at/vasp-workshop
which said exactly the same, they said which i need to create a file KPOINTS that looks like
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
and run VASP after the electronic structure calcualtion in full brillouin zone for calculate the band strucuture along this directions. Nevertheles the moment i run the new KPOINT file for this calculation i got an error message who said that the
KPOINT file contain errors and then the calculation is stopped. I am really confused because in VASP-workshop handson examples (subdirectories 2_3_fccSi_band ) gave this example but the moment to run it it gave the same error. I would be really so kindness if someone could give some advice for calculate the bandstructure along symetries.
Thank....!!!
http://cms.mpi.univie.ac.at/vasp-workshop
which said exactly the same, they said which i need to create a file KPOINTS that looks like
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
and run VASP after the electronic structure calcualtion in full brillouin zone for calculate the band strucuture along this directions. Nevertheles the moment i run the new KPOINT file for this calculation i got an error message who said that the
KPOINT file contain errors and then the calculation is stopped. I am really confused because in VASP-workshop handson examples (subdirectories 2_3_fccSi_band ) gave this example but the moment to run it it gave the same error. I would be really so kindness if someone could give some advice for calculate the bandstructure along symetries.
Thank....!!!