[Pw_forum] question about input files in pseudopotential library

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Thu Nov 17 23:05:41 CET 2011

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 & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www.impmc.upmc.fr/~paulatto/
mail:  23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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