Search found 5 matches

by shima123
Thu Nov 07, 2019 6:04 pm
Forum: Post-processing Tools
Topic: Problem with Plotting Fermi Surfaces
Replies: 0
Views: 272

Problem with Plotting Fermi Surfaces

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...
by shima123
Mon Jul 15, 2019 2:07 pm
Forum: Post-processing Tools
Topic: band structure for conventional cell [SOLVED]
Replies: 3
Views: 575

Re: band structure for conventional cell [SOLVED]

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...
by shima123
Tue Jul 09, 2019 10:37 am
Forum: Post-processing Tools
Topic: band structure for conventional cell [SOLVED]
Replies: 3
Views: 575

band structure for conventional cell [SOLVED]

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...
by shima123
Fri Jun 21, 2019 12:05 pm
Forum: Input file
Topic: increasing force and stress after optimization
Replies: 3
Views: 555

Re: increasing force and stress after optimization

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...
by shima123
Tue Jun 11, 2019 12:51 pm
Forum: Input file
Topic: increasing force and stress after optimization
Replies: 3
Views: 555

increasing force and stress after optimization

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...