ABINIT Discussion Forums

Dear all I calculate the electron-phonon interaction with follow input file: ######################################################################### ndtset 6 # # DATASET 1 : make ground state wavefunctions and density # tolwfr1 1.0d-15 #nline1 8 # This is to expedite the convergence of higher-lyin...

Dear all, I now have a ABO4 structure, and I want to substitute(NOT dope) the B atom with other elenment, for example C, to get a new material ACO4. My porcess of doing this calculaton are: 1. I firstly put ABO4 into the visualization software Materials Studio, then substitude element B with C. 2. T...

Thanks a lot. I now hnow how to make a relaxation.

Dear all, I saw a sentence from the key word "optcell' in abinit help files: "It is STRONGLY suggested first to optimize the ionic positions without cell shape and size optimization (optcell=0), then start the cell shape and size optimization from the cell with relaxed ionic positions.&quo...