Is there a way to convert psp8 pseudopotential files (used for abinit) to UPF format (used for Quantum ESPRESSO)? I noticed there is the
upfconv.x utility in Quantum ESPRESSO but it does not support psp8 files.
You can take a look here about how to generate UPF pseudos using the software
ld1.x that is part of QuantumEspresso.
In principle, you will need an input file with the information about the atom you want to generate the pseudopotential. Here is an example of an input file (
infile) to generate the UPF pseudopotential for Si:
&input title = 'all-electron Si' zed = 14.0 ! or equivalently atom = 'Si' iswitch = 3 ! 1 for all electron, 2 for PP test, 3 for PP generation dft = 'lda' prefix = 'si' config = '[Ne] 3s2 3p2' ! neutral atom rmax = 20 ! (bohr) the extent of the most delocalized orbital ! take logarithmic derivative at Rcut=2.20 over the energy ! range -2.0 to 1.0 with dE=0.01 rlderiv = 2.20, eminld = -2.0, emaxld = 1.0, deld = 0.01 &inputp pseudotype = 1 ! old-format norm-conserving lloc = 1 ! angular momentum of the local channel ? file_pseudopw = 'Si.UPF' tm = .true. ! Troullier-Martins author = 'me!' / 2 3S 1 0 2.00 0.00 2.20 2.20 ! S=1 l occ. energy Rcut Rcut_us 3P 2 1 2.00 0.00 2.20 2.20 ! P=2 l occ. eigen. Rcut Rcut_us
ld1.x < infile > outfile
outfile, you can use the name you want, but I recommend to use something informative, like
In this link you can get the tutorial Construction of norm-conserving semi-local pseudopotentials for Si with all the details and information.