[eylvi@thunder3 Li0.5NbO2] ~/espresso-3.0-itanium/upftools/fhi2upf.x Input file > Li Pseudopotential with NLCC successfully read Atom name > Li l local (max: 3) > 2 DFT > pz Wavefunction # 1: label, occupancy > s 1 Wavefunction # 2: label, occupancy > p 0 Wavefunction # 3: label, occupancy > d 0 Wavefunction # 4: label, occupancy > f 0 Pseudopotential successfully converted Output PP file in UPF format : Li.UPF *** PLEASE TEST BEFORE USING!!! *** review the content of the PP_INFO fields