Hello everyone, I recently do a vc-relax calculation of Ru metal of PBE norm-conserving PP.
The PP input is like this, which is slightly modified from that in atomic_doc: -------------------------------------------------------------- &input title='Ru', zed=44.0, rel=1, config='[Kr] 4d6.0 5s2.0 5p0', iswitch=3, dft='pbe' / &inputp pseudotype=2, file_pseudopw='Ru.pbe-rrkjnc.UPF', author='TM', lloc=0, nlcc=.true., rcore = 0.9, / 3 5P 2 1 0.00 -0.099963 2.40 2.40 0.0 4D 3 2 6.00 0.00 1.90 2.40 0.0 5S 1 0 2.00 0.00 2.30 2.40 0.0 -------------------------------------------------------------------------- If the 5P energy is set to 0.00 ( which means energy of all-electron calculation ), the a axis of result is identical to that when the energy is set to -0.09963 ( the all electron result copied from ld1.x output ). However, in .UPF file, 2 wavefunctions and 3 projectors are generated if the energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by projwfc.x ), but only 2 projectors are obtained otherwise and 5P will not appear in further PDOS calculation. I don't know how to make PDOS of all of 4D, 5S and 5P if the energy is not 0.00. Can anyone give some advices ? Thanks. Best regards, Wu F ----------------------------------------------------------- F, Wu College of Chemistry and Molecular Engineering Peking University ----------------------------------------------------------