ABINIT Discussion Forums

Hi, I am calculating band structure and fermi surfaces for a narrow-gap semiconductor using LDA, full relativistic, NC PPs. When I plot band structure I see a band gap of about 0.04eV, but When I want to plot Fermi Surfaces using Xcrysden by .bxsf file, I saw some overlap between Valance and Conduct...

Hi Eric, Thank you for your reply. That's true to some extent. However because of changing the brillouin zone of conventional cell, I guess there are some folding in the energy of different Kpoints, like some thing that we have about supercells. Then, we probably need to do unfolding process about t...

Hi, I am working on a crystal with r-3m structure (#166). Then, the conventional cell is hexagonal which its volume is three times bigger than primitive cell. i.e. r-3m. There are some special high symmetry kpoints for r-3m structure. I am going to plot band structure for conventinal cell, using the...

Dear Shima, This is because when you do a relaxation, there are smearing on the number of plane waves (see description of ecutsm and dilatmx). Your dilatmx is quite large, I would command to re run a relaxation (from your previous relaxed structure) but with a reduced dilatmx to 1.02/1.01 or so. Th...

Hi, I use abinit 8.2.3. Now I am running some calculations for optimizing my crystal using these parameters: nspinor 2 optcell 2 ionmov 2 ntime 1000 dilatmx 1.15 ecutsm 0.5 tolmxf 5.0d-8 nstep 1000 diemac 12.0 toldfe 1.0d-22 and xred, etc When I looked at output file, force is converged as I had req...