ABINIT Discussion Forums

hi, I am interested in computing some statistics over the wavefunctions when abinit is done. I'd like to avoid the WFK file and just use the memory buffer when abinit is finished with the final SCF iteration. I don't want to do a lot of abinit development and am looking for a quick entry point to ac...

hi, How do I control the number of places of precision printed in the various output files? Specifically, things like wtk echoed to output file or the energy values in EIG file are printed to only 5 places but appear to hold better precision internally (single-float). Is there an input variable to c...

hi, Thanks for your reply. One point that wasn't clear from my original post: I happen to be computing the bands for a given input density file (e.g. iscf=-2) because I am trying to scale nkpt. For true SCF calcs, I see why one needs to know the (new) total density at each iteration before continuin...

hi, I am working on a NV-diamond problem and I am trying to scale up the number of k-points in my mesh to resolve fine structure in DoS. I am encountering two unexpected problems: 1. When I increase the number of k-points, I increase the memory footprint of a single processor job. This was unexpecte...

Some follow up info: The states were there all along, but they are hard to identify. One needs to have a fine enough k-mesh to resolve the bands in the DoS. So far, I can only resolve the states in the gap. I need to figure out how to run with large nkpt to resolve the state(s) in the occupied regio...

hi, I am trying to study NV defects in diamond. Right now, I am just trying to use a simple config and get qualitative results. I am trying to find the (populated) localized vacancy states in the output and figure out how to go about analyzing them in different configurations, how to choose cell siz...

hi, I am using cut3d to look at wavefunctions. Whenever I try to look at the highest kpt#/band wavefunction, I get this error: "At line 291 of file wffile.F90 (unit = 19, file = 'o__WFK') Fortran runtime error: Read past ENDFILE record" I can output the rest of the wavefunctions OK. If I c...