&ATOM Z = 1 ZV = 1 XC = 1312 .666667 TYPE = NORMCONSERVING CAR &END &INFO ============================================================ | hydrogen pseudopotential with | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Von Barth-Car normconserving PP after P. Giannozzi | | ALPHA(CORE): .25 | | .2829559 -1.961599 .4051810 | | Note this is the PP used by Michiel Sprik | ============================================================ &END &POTENTIAL CAR 0.25000 0.2829559 -1.9615990 0.405181 0.2829559 -1.9615990 0.405181 0.2829559 -1.9615990 0.405181 &END