[Pw_forum] installation&usage of PWscf
baroni at sissa.it
Fri Mar 4 09:31:54 CET 2005
On Mar 4, 2005, at 8:40 AM, Анна Владимировна wrote:
> Dear developers, i have a few questions conserning the installation and
> of the PWscf program:
> 1)Can it be installed on PC computer under Windows, using any Unix
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
> 5)Wich initial data does it need?
atomic positions and chemical composition
> 6)Does it make a symmetry analysis?
> 7)Are there any restrictions on the ammount of atoms in the primitive
You are most welcome
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.
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano /
[+39] 040 3787 406 (tel) -528
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