Hi there,
I'm trying to use ld1.x to generate a Vanadium Norm Conserving pseudopotential with atomic orbitals so that I can calculate density of states with r2scan hybrid functional. I'm a beginer using ld1.x and now I'm encounting all different kinds of error message. One of the most confusing error is "ps-label wrong?" I'm not sure what is wrong with my input file. Here's my input file, it is based on the input file found in V.pbe-spnl-kjpaw_psl.1.0.0.UPF on QE website. BTW, if there's any other method to walk around generating pseudopotential myself, it is greatly appreciated. &input atom='V', dft='PBE', config='[Ar] 3d3 4s2 4p0', rlderiv=2.90, eminld=-4.0, emaxld=2.0, deld=0.01, nld=3, iswitch=3 / &inputp pseudotype=1, nlcc=.true., lloc=-1, rcloc=1.41, file_pseudopw='V.pbe-sp-rrkj.UPF' rho0=0.001 / 6 3S 1 0 2.00 0.00 0.75 1.55 0.0 4S 2 0 2.00 0.00 0.75 1.60 0.0 3P 2 1 6.00 0.00 0.85 1.40 0.0 4P 3 0 0.00 7.00 0.85 1.40 0.0 3D 3 1 3.00 0.00 1.00 1.55 0.0 3D 3 2 0.00 5.00 1.00 1.55 0.0 Thank you, Kefan Department of Materials Science and Engineering Sichuan University
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