ATOM User Manual.pdf

ATOM User Manual Version 3.2.2, January 2006 Alberto Garc??a Universidad del Pa??s Vasco, Bilbao, SPAIN wdpgaara@lg.ehu.es vfill Contents 1 PREFACE 2 2 A PRIMER ON AB-INITIO PSEUDOPOTENTIALS 2 3 COMPILING THE PROGRAM 3 4 USING THE ATOM PROGRAM 3 4.1 All-electron calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 4.2 Pseudopotential generation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 4.2.1 Core Corrections . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 4.3 Pseudopotential test . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 5 APPENDIX: THE INPUT FILE 12 6 APPENDIX: INPUT FILE DIRECTIVES 15 1 1 PREFACE ATOM is the name of a program originally written (circa 1982) by Sverre Froyen at the Uni- versity of California at Berkeley, modified starting in 1990 by Norman Troullier and Jose Luis Martins at the University of Minnesota, and currently maintained by Alberto Garcia (wdp- gaara@lg.ehu.es), who added some features and made substantial structural changes to the April 1990 (5.0) Minnesota version while at Berkeley and elsewhere. Jose Luis Martins is maintaining his own version of the code: {\tt http://bohr.inesc.pt/~jlm/pseudo.html The program’s basic capabilities are: ? All-electron DFT atomic calculations for arbitrary electronic configurations. ? Generation of ab-initio pseudopotentials (several flavors). ? Atomic calculations in which the effect of the core is represented by a previously gener- ated pseudopotential. These are useful to make sure that the pseudopotential correctly reproduces the all-electron results for the valence complex. 2 A PRIMER ON AB-INITIO PSEUDOPOTENTIALS Time constraints prevent the inclusion of this section in this first release of the ATOM manual. But, in this case more than ever, there is a lot to be gained from reading the original literature... Here are some basic references: ? Original idea of the ab-initio pseudopotential: Kerker, J. Phys. C 13,