ABINIT Discussion Forums

Hi, Recently, I am considering to add some code into the part of exc_spectral.F90 to calculate the temperature-dependent optical spectrum. Though I succeed into passing the make and installation process. The modifed code cannot produce the desired result. I don't figure it out for days. So I turn to...

As the DFT adopts the LDA or GGA method, the calculating result of gap is always needed to mended. So, we begin to consider the excited states, such as GW and BSE. Recently, I follow the tutorial on how to calcuate with GW. For I am interested in calculating the optical properties, I decide to apply...

I am working on how to calculate the second-order thermal corrections to eigenvalues. Following Doctor Boulanger's lecture, I obtain the *_TBS file. However, all the values are zero. I guess that I may ignore the use of foo_EIGR2D. But there is no such utility in abinit. So I turn to guys for help! ...