[Pw_forum] Al example for ensemble DFT in QE wiki for CP program

[Steven Kirk]

Hello!

There is a description in the QE wiki of methods for doing CP dynamics 
using ensemble DFT. The example is for an Aluminum surface.

The example given is for a simulation cell of 21.694 x 21.694 x 49.009 
bohr, containing 96 atoms, at 500K. Unfortunately the example 
instruction file provided contains only the information necessary for 
the last (e.g. the ensemble-DFT part). I would be extremely grateful to 
be pointed to a set of input files that contains all steps of this 
particular calculation, as important information (e.g. ATOMIC_POSITIONS 
for the initial configuration, equillibration time before the production 
run, etc. ) are missing.

I intend to do something similar for an Ni surface, but above the 
melting point, to evaluate the surface tension of a liquid surface as a 
function of temperature.

All advice (papers, input files, etc) would be very greatly appreciated.

Many thanks in advance,
Steve Kirk

-- 
Dr. Steven R. Kirk           <steven.kirk at hv.se, S.R.Kirk at physics.org>
Dept. of Technology, Mathematics & Computer Science  (P)+46 520 223215
University West                                      (F)+46 520 223299
Trollhattan 461 86 SWEDEN                     http://beacon.webhop.org