Hi All, I am trying to generate non-relativistic NC PP using ld1 for Ga. Its my guess that the PP will be equivalent to Ga.pbe-hgh.UPF <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF> which is on QE database of PPs. When I tested Ga.pbe-hgh.UPF <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF> it works fine in generating lattice constant for GaN. But PP generated with ld1 fails. How does one use lloc=-3 in ld1 input?
The following is the output from Ga.pbe-hgh.UPF <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF> l_max="2" l_max_rho="0" l_local="-3" mesh_size="1205" number_of_wfc=" 3" number_of_proj="6"/> Here is ld1 input with rel=0 &input title='Ga', zed=31., rel=0, rlderiv=2.50, eminld=-4.0, emaxld=4.0, deld=0.02, nld=5, iswitch=3, config='[Ar] 3d10 4s2 4p1 4d-1' dft='SLA-PW-PBX-PBC', ! is same as PBE? / &inputp pseudotype=1, lloc=2, file_pseudopw='Ga.test.UPF', / 3 4S 1 0 2.00 0.00 2.60 2.60 4P 2 1 1.00 0.00 2.90 2.90 4D 3 2 -1.00 0.15 2.10 2.10 will lloc=-3 work for this? How to increase the number of projectors to 6 for rel=0. Thanks in advance. Amit ------------- Amit Sharma Dept of Physics Wright State University
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