ABINIT Discussion Forums

Dear Abinit users, I want to calculate the band structure and wavefunctions in a BZ path with k-points having reduced coordinates exceeding 1. When I do such calculation Abinit stops claiming that the reduced coordinates of kpoints must be between -1 and 1. Is there a way to bypass this problem? I k...

The problem can be due to the version of the two codes. Have you verified that the version of DP you are using is compatible with the Abinit version you use to create the KSS file? Another source of error can be the compatibility of the machines where you are running the code. You can try to generat...

Dear Samabel probably the band gap come from the k point sampling that fails to get the K point. You can try to increase the number of k-points in your sampling. I'm not so experienced with the option you used in the definition of the primitive vectors. However you can try a sempling n n 1 with n a ...

Thanks again David. In fact modifing the cut3d code is a good idea, nevertheless I solved the problem in a different way. It is possible to make abinit write everything, including the _WFK file, in the netcdf format. It is done by putting "accesswff 3" in the input file. Only little care h...

Thanks for the reply, In fact cut3d is useful to plot the wave-functions, however what I need is the expansion of the wave-functions in plane waves because I need to calculate other quantities that depend on the one electron wave-functions. In fact what I need is a tool to convert the (I think) bina...

Dear Abinit users. I used abinit to meke some ground state calculation and I want to obtain the converged wavefunctions, written as expansion_coefficient*plane_wave. Is there a post processing tool in the abinit package that makes this job? I suppose that this information are written in the _WFK fil...