On Mar 4, 2005, at 8:40 AM,
Lucida GrandeАнна
Lucida GrandeВладимировна
wrote:
Dear developers, i have a few questions conserning the
installation and
potentialities
of the PWscf program:
1)Can it be installed on PC computer under Windows, using any Unix
emulator?
this question seems to contradict question no 4. I wonder how can
anybody even think to do a "serious" calulation using windows
2)Does this program make all calculations from the first
principles or it can
afford to
input certain data on the interim increments of calculus?
I am not sure to understant what "interim increments of calculus"
exactly means ...
3)Can this program make fitting to the experiment?
this is not a data analysis code. It is a scientific code, though. And
its results can (and actually should) be compared with experiments.
4)Are there any serious calculations made using PWscf and
compared to
experiment?
see above
5)Wich initial data does it need?
atomic positions and chemical composition
6)Does it make a symmetry analysis?
yes
7)Are there any restrictions on the ammount of atoms in the
primitive cell?
no
You are most welcome
SB
PS: by the way, most of the questions you are asking are answered in
the (admittedly poor) documentation which comes with the code and/or
in the archives of our mailing list which can be accessed from the
pwscf.org web page.
Thank you in advance!
Faithfully yours, Rybina Anna.
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Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center
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