Dear All: The generation of pseudopotentials from the ld1.x code is not a trivial job I needed to generate the potential in the hse functional as well as other functionals I have many difficulties but at last I get the pbe potential for copper with the characteristics listed below (the second potential) . There are some differences between the one I produced and the one obtainable from the QE web site. Now I am not content with my produced potential and appreciate any opinion in this respect.
Cu.pbe-n-van.UPF ? ?nl pn? l?? occ?????????????? Rcut??????????? Rcut US???????????? E pseu 3D? 3? 2? 9.50???? 10.00000000000????? 2.00000000000???? -0.60492460120 4S? 4? 0? 1.00???? 10.00000000000????? 2.10000000000???? -0.43710222811 4P? 4? 1? 0.50???? 10.00000000000????? 2.20000000000???? -0.10740671642 Cu.pbe-rrkjus.UPF ? Valence configuration: ??? nl pn? l?? occ?????? Rcut??? Rcut US?????? E pseu ??? 3D? 3? 2 10.00????? 1.800????? 2.400??? -0.370268 ??? 4S? 1? 0? 1.00????? 3.634????? 3.861??? -0.338779 ??? 4P? 2? 1? 0.00????? 2.500????? 2.500??? -0.051219 ??? Generation configuration: ??? 4P? 2? 1 -1.00????? 2.500????? 2.500???? 0.200000 ??? 3D? 3? 2 10.00????? 1.800????? 2.400??? -0.370267 ??? 4S? 1? 0? 1.00????? 2.300????? 2.300??? -0.338778 Best regard Mohamed Makhyoun Faculty of Science Alexandria Egypt -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120430/898da343/attachment.htm
