[Pw_forum] installation&usage of PWscf

Stefano Baroni 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
> 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?


> 7)Are there any restrictions on the ammount of atoms in the primitive 
> cell?


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
> http://www.democritos.it/mailman/listinfo/pw_forum
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / 
[+39] 040 3787 406 (tel) -528 

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