paulatto at sissa.it
Tue Nov 10 10:11:33 CET 2009
In data 10 novembre 2009 alle ore 10:03:10, Gabriele Sclauzero
<sclauzer at sissa.it> ha scritto:
> Inspecting your input file, I saw plenty of pw input keywords that I
> didn't even know that actually existed...
To add a bit on this: I've seen you have used pwgui to generate the file.
It is ok, but does not save you from reading the documentation.
Quantum-ESPRESSO does only work for systems that make sense, so the input
have to be consistent both syntactically and physically.
Is a good thing that you are trying to use it, and with some patience you
will learn. Instead of starting with random input (the Montecarlo
algorithm is not effective for humans) you should start by checking the
examples and the tutorial that you can find here:
<http://www.quantum-espresso.org/learn.php>. There is also a serie of
video-lectures here: <http://media.quantum-espresso.org/>.
SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
*** save italian brains ***
More information about the users