ABINIT Discussion Forums

Dear abinit developers and users, does the latest version of abinit support Wannier interpolation (the use of MLWF's) together with response calculations? I am particularly interested in certain electron-phonon coupling effects invoked by structural defects which are modelled using large supercells....

Since nobody seems to have an idea, let me be more concrete: I set up "dummy calculations" (nstep 1, nline 1,..) using "rfatpol 1 10" and "rfdir 1 1 1" for getting full dynamical matrices of my 10 Niobium atomic system. At gamma (qpt 0 0 0) e.g. this results in the foll...

Dear abinit developers and users, could you please help me with the following problem: I performed extensive el-phon calculations (10 Nb atoms, 16x24x6 kpoint-grid, 70 q-vectors) using the procedure described in the latest tutorials (prepgkk 1, prtgkk 1,...). When plugging the results of this lastin...

Hello! I am generally interested in available options to manually adjust the electronic densities obtained by a well-converged SCF calculation. These manipulated densities shall than serve as input for further electron-phonon calculations (non-SCF). I am using v6.4, a GGA psp by FHI and a calculatio...