[Pw_forum] Meatl USPP and light impurity atom
Darío Fdez-Pello Lois
pello.lois at gmail.com
Fri Oct 12 16:18:52 CEST 2012
I've generated a metal USPP and the bands structure and DOS are very
similar to the ones calculated by an All Electron code. What is more,
both lattice parameter and Bulk Modulus are in excellent agreement
with experiments and the same happens to each and every calculation
that has been performed in which only the metal was involved.
However, awful results are shown when adding a light impurity atom,
namely H. For H, I've tried all PPs provided at QE's site.
Thanks in advance,
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