Hello,
I am trying to calculate the band structure of hematite (Fe2O3) using VASP, as done in the attached paper.
My geometry relaxation and DOS calculation gave the same results as in the paper. However, my BS is wrong (attached ppt). Clearly, the k-axis is not as in the paper.
Attached are my input files.
Can anybody help me spot the problem?
Dear Nurit,
I have some comments about your input and results, first of all you have to put your results in the same range of energy of the paper in order to compare the results. In your INCAR you have to use ICHARG = 11. Another important consideration is the unit cell used. Are you using the primitive or the conventional unit cell? I don't know if the primitive is the same as the conventional unit cell. But, usually the band structure is calculated with the primitive cell.
Regards
Dear Sinhué,
I repeated the calculation with ICHARG=11. Attached are the CHG file obtained by a self-consistent calculation beforehand (the CHGCAR, is too large), and the new results. My BS is clearly different from the one in the paper.
The primitive cell of Hematite consists of 10 atoms. The conventional one consists of 30. Here I used the conventional one, which should of course slow down the calculation, but cannot explain the erroneous results.
Thanks!
Again, the band structure should be calculated with the primitive cell, not with the conventional. Is not for the time consuming resources, is the physics. Read any book of solid state of physics, Kittel or Ashcroft for example.
- Badges
- Science topic
- Similar topics
- Filing