Dear all, I have run the same calculation specifying the atomic position with "crystal" and with "angstrom", and I got two different absolute energies. Is this correct?
Also, the system is a molecular crystal with some ligands coordinated to Ytrium. I find that I have to go to very high values of ecutwfc to converge the absolute energy. I'm talking about 100 or 110 Ry approximately. Is this a known feature? Does working with such high values of ecutwfc introduce some biases in the calculations? Best regards ======================== Dr. Daniel Reta, Post-doctoral Research Associate, Computational Chemistry, School of Chemistry University of Manchester Email: [email protected] ======================== _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
