Dear CP2k users, I am learning how to generate GTH pseudopotential using atom.x. I ran the atom.x program with the input file shown below for Ne: File: atom.dat: Ne PADE r 60 10 30.0 1.3d0 50.0 1 3 2 0 2.00 0.00 2 1 6.00 0.00 3 0 0.00 0.00 I got the following screen output. It seems that the program did run, and created three files, namely <a href="http://atom.ae">atom.ae</a>, psp.par and weights.par. Unfortunately, they are all EMPTY with nothing in it. Has anyone encountered such error, or my input file is somewhat incorrect ? Thanks. Hanning Chen Department of Chemistry Northwestern University Evanston, IL 60208 Screen output: Ne all electron calculation --------------------------- r e l a t i v i s t i c ! ! correlation = PADE non spin-polarized nuclear charge = 10.000000 number of core orbitals = 1 number of valence orbitals = 4 electronic charge = 10.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.5 0.5 2.0000 2 2 0 0.5 0.5 2.0000 3 2 1 -0.5 0.5 2.0000 4 2 1 0.5 1.5 4.0000 5 3 0 0.5 0.5 0.0000 radial grid parameters r(1) = .0 , r(2) =0.153620E-06 , ... , r( 492) = 58.11173790 a = 10.00171382 b = 30.00000000 iter = 1 dvmax = 0.368E+00 xmixo =0.353E+00 iter = 2 dvmax = 0.202E+00 xmixo =0.353E+00 iter = 3 dvmax = 0.972E-01 xmixo =0.353E+00 iter = 4 dvmax = 0.414E-01 xmixo =0.353E+00 iter = 5 dvmax = 0.189E-01 xmixo =0.353E+00 iter = 6 dvmax = 0.104E-01 xmixo =0.353E+00 .................. iter = 51 dvmax = 0.129E-10 xmixo =0.353E+00 iter = 52 dvmax = 0.849E-11 xmixo =0.353E+00 spliq