[Pw_forum] installation&usage of PWscf

[Eyvaz Isaev]

Dear Anna,

I am not a developer, but I have an exprience using
the code.

> 1)Can it be installed on PC computer under Windows,
> using any Unix emulator?

Last year one of users had an opportunuity to install
PWSCF on a Windows machine. You can find this Mafefile
(Make.cygwin) in the /PWSCF/install directory.

But, frankly speaking, most of users suggest that
using of UNIX like system (any Linux system, as
example)  is more comfortable if you are going to use
PWSCF.


> 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?

All calculations are from first principles,
definitely.

> 3)Can this program make fitting to the experiment?

What do you mean? Sure results could be compared to
experiments, and you can find a lot of papers
published in PRL and in PRB, where results obtained by
means of PWSCF are compared to experinents.

> 4)Are there any serious calculations made using
> PWscf and compared to  experiment?

Please see above.

> 5)Wich initial data does it need?

As a first principles calculations, in general,
you need only an information concerning crysrtal
structure and atomic numbers. As a pseudopotential
calculations, you need a pseudopotential. Fortunately,
there is a database of PsP on the website.

> 6)Does it make a symmetry analysis?

As far as I know PWSCF usues only point group. May be
I am wrong. 

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

Formally, there is no restriction on the amount of
atoms in the unit cell, but it depends on your
computer facilities. As far as I know you can consider
about 100  atoms using only \Gamma point. For phonons
the number is considerably decreased down to 10 ,
approximately.  Using \Gamma point you can consider
more atoms, but just  for Raman spectra.


Bests,
Eyvaz Isaev, Doctor of Sciences, Leading Researcher, 
Theroretical Physics Department,
Moscow Steel and Alloys Institute

> Thank you in advance!
> Faithfully yours, Rybina Anna.
> 
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