ABINIT Discussion Forums

Hello,

I am using abinit version 7.0.3 and I still faced the same problem to calculate dielectric. It says GGA not implemented. How to overcome this error? Is using LDA the only option?

Thanks
Anveeksh

In vain in the sense, I could not see any band gap when I plotted using AbinitBandStructureMaker.py. Ok. I will try with different psuedo potential files. I just noticed that when I am trying to plot the BS of the dataset that calculated density of states (iscf = -3) using the AbinitBandStructureMak...

Hi ilukacevic, Yes, my structure is relaxed. I performed an optcell 2 calculation to get a relaxed structure. I then took those parameters and gave them as input in my first dataset (SCF). And second dataset is Non-SCF to calculate the band structure. I tried PAW (generated by abinit) and Norm-conse...

Bamgbose,

What Psp files did you use? Are they Norm conserving Troullier Martin Pseudo potentials?

Thanks

Hello all, I got a 0eV band gap for Co3O4 which is a semiconductor. The literature has 1.96 eV using DFT. Whatever underestimation DFT does, it should show some kind of band gap for semiconducting oxides. Is my path for calculation of band structure wrong or is there any wrong with my input? Please ...