ABINIT Discussion Forums

The test file t81.in used for calculating the effective mass of electron in silicon semiconductor is not working. Can correct the test file ? # Test for the calculation of effective mass tensor in Ge. # Tensor is calculated for the first valence band # (which is nondegenerate) at \Gamma. ndtset 4 jd...

Is it possible in abinit to fix selective ions in the unit cell during the structural relaxation ? If a ion like hydrogen is present, which is very naughty and doesn't allow the convergence during structural relaxation. I would like to fix the hydrogen atom and given freedom to the remaining atoms i...

Is it possible to assign a specific ecut value to a particular atom in the unit cell and a global ecut for the remaining atoms in abinit ? I am running perovskite structure calculations, where the ecut for the metals will be high and that for the organic molecules will be very low. it would reduce t...