ABINIT Discussion Forums

Dear all, I tried to plot the electronic bandstructure and electron DOS with ABINIT. I saw a metallic nature in them based on Fermi level fixed from the tbase3_5.out at the end of the GS SCF calculations. However, the same calculation with VASP showed it to be an insulator agreeing with published re...

Thank you Jordan..
I did not compile the current version of ABINIT. I am using a cluster where the administrators had already done it. I shall try a few things and post my observations on this thread.
Uma

I am trying to optimise the ions for a 108 atom amorphous system. I am using the input file given in test case 81 in the package. For most of the higher pressures, the code runs smoothly.. with energy converged, but with large forces (> tolmxf 5Ha/Bohr). The stress conditions however seem to show is...

Thanks Boris.. Wonder why it didn't occur to me..
Uma