ABINIT Discussion Forums

Dear Abinit users, I am trying to run a calculation with a supercell containing 240 atoms. This causes a problem and an error message says "input file line number X, that more than 264 columns are used. This is not allowed. Change this line of your input file" I tried a number of ways to d...

Hi Eric, Thanks for your advice. I have tried to converge the system with ion position optimization (without cell parameter optimization). But the problem of SCF convergence has not been solved. The fisrt SCF cycle slowly converged, but remained the same order of magnitude in absolute energy change ...

Dear Abinit users and developers, I am modelling a spinel metal oxide system with O vacancy as a cubic supercell (55 atoms) by PAW and GGA+U; but struggling with SCF convergence. Any suggestion to fix the problem? Some input parameters: ecut 500 eV pawecutdg 1600 eV ixc 11 occopt 7 diemac 12.0 ionmo...