Dear everyone,
Hello, I have a simple question about the psf file. In the psf file, there are the following lines, ======================================================= C ca nrl nc ATM3 4-APR-07 Troullier-Martins 2s 2.00 r= 1.25/2p 2.00 r= 1.25/3d 0.00 r= 1.25/4f 0.00 r= 1.25/ 4 0 1006 0.413125362778E-03 0.125000000000E-01 4.00000000000 Radial grid follows ..............======================================================= I'm curious about the numbers in the 4th line mean. In the 4th line, 4 0 1006 0.413125362778E-03 0.125000000000E-01 4.00000000000 I know that 4: the number of pseudopotentials for down spin0: the number of pseudopotentials for up spin1006: the number of grid points and 4.00000000000: valence charge However, I don't know the meaning of 0.413125362778E-03and0.125000000000E-01 Does anyone know about these numbers? Thank you everyone~
