Dear Lorenzo,
Thank you for your response! Why should the coordinates of the two Se2
atoms sum to 1 exactly? Does it have to do with the type of unit cell? Is
this off of excepted experimental data? What material do you recommend I
look at to figure out the errors in my input crystal
Your initial structure for the SCF calculation does not look right to
me, one of the Se layers is almost interleaved with a Bi layer. The
atomic positions of the bands calculation is also not perfect: the
coordinate of the two Se2 atoms should sum to 1 exactly, while they do
not. This breaks
The atomic positions are specified in alat units for vc-relax. They appear to
be in crystal coordinates.
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
On Nov 17, 2020, at 5:19 AM, Varrick Suezaki
mailto:vsuez...@ucr.edu>> wrote:
Dear PW users,
I'm trying to do a band structure calculation for bi2se3, but the resulting
band structure does not look like other DFT calculations as it is missing
the 0.3eV band gap. I also tried uploading my input file to SeeK-Path and
the crystal structure looked wrong and deformed. Below
