Hello users, I have one doubt and one problem about create a PseudoPotential...In the Tutorial, have the PseudoPotential for Iron... Fe.gga-cc.inp# # PS generation with core corrections # GGA (Perdew-Burke-Ernzerhof) XC , relativistic # pe Fe, GGA, rcore=0.70 tm2 3.0 n=Fe c=pbr 0.0 0.0 0.0 0.0 0.0 0.0 5 4 4 0 2.00 0.00 # 4s2 4 1 0.00 0.00 # 4p0 3 2 6.00 0.00 # 3d6 4 3 0.00 0.00 # 4f0 2.00 2.00 2.00 2.00 0.00 0.70 # | # Radius of pseudocore I ran and it's Ok... create the *.psf... everything ok! But something I didn't understand... 4 3 0.00 0.00 # 4f0 --> This line... why ?Why I can't change for 5 0 0.00 0.00 #5s0 ? I try to change and appear the error:cp: cannot stat ‘VPSOUT’: No such file or directory cp: cannot stat ‘VPSFMT’: No such file or directory and in the OUT file appear: error in pseudo - two up spin orbitals of the same angular momentum (0) exist And don't create the *.psf file... The reason I'm doing this is because I'm try to respect Electron configuration :1s2 2s2 2p6 3s2 3p6 4s2 3d6 4p0 5s0 I don't know if it's clear what I just said..
Kind Regards, Guilherme Maia.
