Dear gswylq,
I see in your ouput file that the GS wavefunctions are not well converged. Indeed residm~1e-7 while it should be 1e-15 or lower (1e-20). You have to improve that before doing any RF computation.
Best,
Lucas
Dear gswylq,
I see in your ouput file that the GS wavefunctions are not well converged. Indeed residm~1e-7 while it should be 1e-15 or lower (1e-20). You have to improve that before doing any RF computation.
Best,
Lucas