June 15, 2017 1:55:03 PM
Subject: [Pw_forum] Problem on HSE bandgap caluculation
Dear All,
Now, I want to use HSE functional to calculate the band structure of monolayer
arsenic, but the band gap is much smaller than previous report (2eV).
I have try to change some parameters. But the resu
Dear All,
Now, I want to use HSE functional to calculate the band structure of monolayer
arsenic, but the band gap is much smaller than previous report (2eV).
I have try to change some parameters. But the results are not good.
EXX= 0.25, ecutwfc=30, gap=1.15eV,
EXX=0.35, ecutwfc=30,
