On 04/28/2013 11:18 AM, ??? wrote: > your ecut may be too large!and your atomic position may be in wrong array.
Yes, this is an important point: a pseudopotential can emulate the actual chemical specie only in a finite range of conditions, i.e. the so called transferability. At sufficiently high energy every pseudopotential fails. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
