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Dear All, the PLUMED plug-in for metadynamic calculations has been
adapted to Quantum ESPRESSO-4.2 and is available at
http://qe-forge.org/frs/?group_id=10
There is also an additional README (README.plumed.xlc_compiler) for
those that uses ibm machines with xlc compiler.
bests
Layla
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Dear all,
if I have not missed something, in the XSpectra input documentation as
well as in the examples I do not understand the precise meaning of the
last line after closing the _occ stanza.
It seems like a repetition of the K_POINTS specification in
the input for pw. For instance if the
1.22800.708986133.3480
K_POINTS {automatic}
4 4 4 1 1 1
very best wishes
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Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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Dear all,
Personally, I found the PBE Cs pseudo available in the library suitable
for metallic bcc Cs. However, and probably due to charge transfer, I
found it unsuitable at higher pressures (beyond 2 GPa). I know that 1
electron sodium PPs are not really trustworthy in the fcc phase beyond
60
