Manipulation of converged el. densities
Posted: Sat Feb 18, 2012 10:55 am
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 calculation scheme adopted from the corresponding RF- and el-phon tutorials. My first intent is to reduce all the converged densities homogeniously by a constant factor, say 0.999.
Despite the usefulness of this action, what is the simplest way to achieve this? If inevitable, which files/lines of the source code do if have to tackle?
Many thanks in advance
Martin
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 calculation scheme adopted from the corresponding RF- and el-phon tutorials. My first intent is to reduce all the converged densities homogeniously by a constant factor, say 0.999.
Despite the usefulness of this action, what is the simplest way to achieve this? If inevitable, which files/lines of the source code do if have to tackle?
Many thanks in advance
Martin