In data 17 novembre 2011 alle ore 22:21:01, Jia Chen <jiachenchem at gmail.com> ha scritto: > As far as I know, tm=.true. means the pseudopotential is in > *Troullier-Martins form. > But I guess the intention of this input file is to make USPP in RRKJ > form, and I havn't seen many USPP in **Troullier-Martins form. I wonder > it is my misunderstanding or a small mistake in the input file. Thank > you very much.*
Ultra-soft pesudopotentials are build on top of a very hard norm-conserving pseupotential; this is not the original formulation by Vanderbilt, but as far as I know, widely used and accepted nowadays. In this specific case, the norm-conserving pseudo uses the Troullier-Martins formulation. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
