Generated using ld1 code
Author: Brandon Wood (Materials Science, MIT) Generation date: Feb. 2002
Info: automatically converted from PWSCF format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
6S 0 0 0.50 0.00000000000 0.00000000000 0.00000000000
6P 0 1 0.05 0.00000000000 0.00000000000 0.00000000000
5D 0 2 0.05 0.00000000000 0.00000000000 0.00000000000
Cesium pseudopotential, UPF format
Norm-conserving PP, Troullier-Martins recipe
PBE exchange-correlation functional
Generated by Brandon Wood (Materials Science, MIT), using the Atom
package by Paolo Giannozzi
Should be good for both ionic and neutral configurations
Valence configuration: 6s0.5 5d0.05 6p0.05
Nonlinear core correction enabled, smoothing for rho_core*0.5 > rho_valence
"s" is local channel
Cutoff radii for angular channels (au):
6s: 4.19
6p: 6.01
5d: 3.01
Results of PP tests:
Lattice parameter/bulk modulus calculations for bulk Cs:
* PP: 11.592 au / 19.2 kbar
Experiment: 11.425 au / 21.5 kbar
Lattice parameter calc. w/VASP (PBE): 11.578 au
Lattice parameter/bulk modulus calculations for CsCl:
* PP: 7.931 au / 163.8 kbar
Experiment: 7.791 au / 169.6 kbar