[Pw_forum] Query about O.pbe-rrkjus.UPF Pseudopotential

[Shaptrishi Sharma]

Hi,

is 
O.pbe-rrkjus.UPFa
norm conserving pseudopotential or ultrasoft pseudopotential ?

Best
Shapt

IIT Mumbai
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[Pw_forum] generating kpoint

[Shaptrishi Sharma]

Hi QE users,

I want to ask a very basis question.While doing a band structure calculation
in quantum espresso,if I vary the lattice constant of my system (when the
system has been repeated along X-axis),if the lattice constant along X axis
is 'a',the reciprocal lattice value along X axis would be bx=2pi/a.Is it
okay to divide it by desirable number of K point that we want ,suppose if I
want 10 kpoints then in that case if I start with 0 0 0 as our 1st K_point
followed by 2*bx/10,3*bx/10 ...etc upto 10*bx/10?Another question is about
the K grid,is it okay to use it for different lattice by different
parameters?

Regards

Shapt

Pune
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[Pw_forum] valence electron charge density

[Shaptrishi Sharma]

Hi,

I would like to know does quantum espresso calculate only the valence
electron charge density or it calculate the charge density of all
electrons.As plane wave calculates only the valence electron charge density
.

Regards

Shapt.

DU,
Delhi
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[Pw_forum] Cannot converge a calculation

[Shaptrishi Sharma]

Hi all,

I would like to converge my system but I acn se that if I vary a single
parameter also there is a huge variation in result. For example, when I kept
the cell _parameter as
1  00
1 1.5   0
1  0   1.5

the total energy seems to change from 0.087 eV to 0.601 eV . Can anybody
please advice me ?

Thanks

Shapt

Pune University
Pune
India
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[Pw_forum] about xcrysden

[Shaptrishi Sharma]

Hi there,

I am not much familar with xcrysden. I wanted to make a supercell in
xcrysden with a certain cell_parametrs (in put file of scf calculation in
quantum espresso), but on going to option 'Modify' and then try to draw the
number of units to 3 along y and z axis. It shows me that certain number of
atoms are being deleted. I have checked the cell_parameter by changing the
cell_parameter , but not much help. Kindly help !
Thanks

Shaptarishi

Msc (Physics)
Pune
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[Pw_forum] use of pseudopotentials

[Shaptrishi Sharma]

Hi there,

I would like to know will quantum espresso calculate the projected density
of states for all electrons when pseudopotential is not given in the input
file?

Thanks

SS
Pune
India
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[Pw_forum] Density of states.

[Shaptrishi Sharma]

Hi QE users,

I would like to ask one very basic question, when we calculate the projected
density of states we get an out put file name as  "pdosout.pdos_tot " ,
inside this file we get two coulomn as dos (E) and pdos (E), will the dos
(E) will be the same as density of states calculated using the
inputDOS.html  as given in the manual? provided my system is same. if this
is so, then we can calculate our density of states from projected density of
states files.

Thanks!

SS

Pune University
India
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[Pw_forum] Calculating number of bands

[Shaptrishi Sharma]

Hi there,

I would like to calculate the number of bands for my system with 300 atoms.
What I used to do earlier was I multiplied the total number of atoms with
the valency and then divide the total number of bands by two in order to get
the valence band numbers, but now when I following this method, it is
showing me that 'too few bands'.

is there any other method also?

can anyone please give give any suggestions

Thanks and regards
SS

Msc (Physics)

Pune university

Pune
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[Pw_forum] Calculating projected density of states

[Shaptrishi Sharma]

Hi QE Users,

I want to calculate the projected density of states for my system in quantum
espresso. I have already calculate band structure . However honestly
speaking I ahve not understood the concept of projectd density of states.
Can anyone please give me some links and ideas about PDOS. Also how to
calculate PDOS  from band structure. I tried by running projwfc.x still I
did not get my result.

Thanks

SS
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[Pw_forum] Pw_forum Digest, Vol 27, Issue 47

[Shaptrishi Sharma]

Hi Stefano,

My nband value is 122 as my total number of atoms are 66 .of which 21
Hydrogen.And if I remove the option nelup and neldw, I got it as "too many
bands are not converged" thus I increased my vaccum, however it still
remains the same.

Thanks
S

On 9/11/09, pw_forum-request at pwscf.org  wrote:
>
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
> pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>1. Re: problem with charge density with xcrysden
>   (Stefano de Gironcoli)
>2. [Fwd: Re:  problem with charge density with xcrysden]
>   (Gabriele Sclauzero)
>    3. Re: input file for isolated atom (Paolo Giannozzi)
>4. K Points and Band structures (Shaptrishi Sharma)
>5. Re: K Points and Band structures (Lorenzo Paulatto)
>6. Re: K Points and Band structures (Stefano de Gironcoli)
>7. Problem in spin polarisation (Shaptrishi Sharma)
>8. Re: Problem in spin polarisation (Stefano de Gironcoli)
>9. Re: Problem in spin polarisation (Duy Le)
>   10. Re: Problem in spin polarisation (Stefano de Gironcoli)
>   11. Re: Problem in spin polarisation (Paolo Giannozzi)
>   12. The low usage of CUPs (wangqj1)
>
>
> --
>
> Message: 1
> Date: Fri, 11 Sep 2009 11:57:37 +0200
> From: Stefano de Gironcoli 
> Subject: Re: [Pw_forum] problem with charge density with xcrysden
> To: PWSCF Forum 
> Message-ID: <4AAA1F11.3000805 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> dear Dev Sharma
>   the xsf file with the DATAGRID field IS NOT the output of pp.x!
> Rather its name needs to be specified in variable fileout in the &plot
> namelist of your density.in input
>   Please read the documentation of pp.x code for the meaning of the
> other variables.
>   HTH
>
>Stefano de Gironcoli - SISSA and DEMOCRITOS
>
> dev sharma wrote:
> > hi 2 all,
> >  I am trying to plot the charge density with the XCrysden, but when i
> > am opening's XSF(file--> open structure--> open XSF(xcryden structure
> > file)) file , generated by my calculations, it is showing the
> > structure of my system. And i am not getting the   option tools-->
> > DATA GRID as ready. Please help or advice ?? Thankful to all of you.
> > What i did is listed below.
> > I run my input file with command
> > /home/physics/espresso-4.0.2/bin/pp.x   density.xsf
> > and inputs of density.in <http://density.in> are
> >  &inputpp
> >   prefix  = 'yvo'
> >  outdir  = '/home/physics/work/yvo/temp/',
> > filplot = 'yvocharge'
> >   plot_num= 0
> >  /
> >  &plot
> >   nfile = 1
> >  filepp(1) = 'yvocharge'
> >   weight(1) = 1.0
> >iflag = 3
> >   output_format = 5,
> >  /
> >
> > with regards,
> > Dev Sharma,
> > University of Delhi,
> > 
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
>
> Message: 2
> Date: Fri, 11 Sep 2009 13:42:19 +0200
> From: Gabriele Sclauzero 
> Subject: [Pw_forum] [Fwd: Re:  problem with charge density with
> xcrysden]
> To: PWscf Mailing List 
> Message-ID: <4AAA379B.4070804 at sissa.it>
> Content-Type: text/plain; charset=iso-8859-1; format=flowed
>
> Forwarding e-mail from Emine. So I guess it may be a compatibility issue.
>
> GS
>
>  Original Message 
> Subject:Re: [Pw_forum] problem with charge density with xcrysden
> Date:   Fri, 11 Sep 2009 03:50:17 -0700 (PDT)
> From:   e kb 
> To: sclauzer at sissa.it
>
>
>
>
> The old version of xcrysden that i had didnt work with this line :
>   > DATAGRID_3D_UNKNOWN
> but with this one:
>   > BEGIN_DATAGRID_3D_UNKNOWN
>
> I am not up to date on this but you can check it.
> emine kucukbenli, SISSA, Italy
>
>
>
> --
>
>
> o  o

[Pw_forum] Problem in spin polarisation

[Shaptrishi Sharma]

Hi QE users,

In one of my previous mail, I have asked about the spin polarisation in a
sytem having odd number of electrons , (I have 21 hydrogen atoms in my
system ).

As suggested I used nelup =11 and neldw = 10, however, it is showing me the
same error, as

nelp out of range.
so what shall I do now??

Thanks

SS
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[Pw_forum] K Points and Band structures

[Shaptrishi Sharma]

Hi QEs users,

Can anybody please help me in understanding what are the k points ?? I have
read books a lot but its difficult to understand.

And also  how do we choose k points while performing a band structure
calculation in quantum espresso when we are having 330 atoms.

Thanks

S
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[Pw_forum] nelup and neldw in Qespresso

[Shaptrishi Sharma]

Hi there,

I have 21 Hydrogen atoms in my system, which means my nuber of electrons
will be 21*1 - 21 electrons, thus the number of electrons are odd. Thus I
shall need to mention nspin as well as nelup and neldw. Thus I mention
  nspin = 2
 nelup = 21
neldw =21,
However the program has been crashed and in the output it is showing as
follows :

  task #22
 from  system_checkin  : error # 1
  nelup out of range

Can anybody give me any suggestions?

Thanks
SS
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[Pw_forum] Spin polarisation for odd number of electrons

[Shaptrishi Sharma]

Hi QE user,
   My question has not been answered. I asked earlier once that how shall I
   perform spin polarisation in my system , as I have odd number of
electrons
   in my system . Can anybody give any suggetions?
   Thanks
   SS
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[Pw_forum] Calculation of projected denstiy of states

[Shaptrishi Sharma]

Hi there,
I would like to know about the script file for calculating the projectedd
ensity of state. As previously in my script file I gave written projwfc.x,
however the programm was not accepted, thus I rename it to pw.x. Now my
programm is in queu.So I donot know whether this time it will be accpeted or
not.

Will it work for pw.x in the script file for calculating the projected
density of states?

Thanks

S
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[Pw_forum] Calculation of projected density of states

[Shaptrishi Sharma]

Hi there,
well, I would like to know how do we choose the value of Emin and Emax while
calculating the projected density fo states

Thanks
S
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[Pw_forum] Pw_forum Digest, Vol 27, Issue 5

[Shaptrishi Sharma]

Hi Paolo,

exmaple08?? What is that? I cannot understand what you are implying to me.
Can you please explain it in details?
I want to calculate the projected density of states.

Thanks
Shaptarishi

On 9/1/09, pw_forum-request at pwscf.org  wrote:
>
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
> pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>1. V -  cohesive energy (Rafael Julian Gonzalez Hernandez)
>2. Temporary directory supposedly non existent or notwritable
>   (Sylvian Cadars)
>3. Re: Temporary directory supposedly non existent or not
>   writable (Paolo Giannozzi)
>4. Re: Temporary directory supposedly non existent or not
>   writable (Duy Le)
>5. Re: V -  cohesive energy (Paolo Giannozzi)
>6. Calculating Projected density of states in Quantumespresso
>   (Shaptrishi Sharma)
>7. Re: Calculating Projected density of states in Quantum
>   espresso (Paolo Giannozzi)
>8. Xcrysden crashes! (Bertrand SITAMTZE)
>
>
> --
>
> Message: 1
> Date: Tue, 01 Sep 2009 09:42:00 -0500
> From: Rafael Julian Gonzalez Hernandez 
> Subject: [Pw_forum] V -  cohesive energy
> To: pw_forum at pwscf.org
> Message-ID: 
> Content-Type: text/plain; charset=us-ascii
>
> Hi,
>
> I am calculating cohesive energy for V in bcc structure. The electronic
> configuration for the V isolated atom is  [Ar] 3d3 4s2.
>
> 1) I found for V isolated atom:
>
> !total energy= -27.27735288 Ry
>  total magnetization = 5.00 Bohr mag/cell
> and,
>  cohesive energy = 5.28  (5.31 exp.)
>
> However, should I find a total magnetization = 3 in the isolated atom?
>
> 2) With the restriction (tot_magnetization=3) in my input file. I found:
>
> !total energy= -27.22435471 Ry
>  total magnetization = 3.00 Bohr mag/cell
> and,
>  cohesive energy = 6.00  (5.31 exp.)
>
> why is this big difference in cohesive energy?
>
> Rafael J. Gonzalez
>
> 
> Rafael Julian GonzalezTel:+57(1)3165000
> Department of Physics
> Universidad Nacional de Colombia
> email: rgonzalezh at unal.edu.co
> 
>
>
>
> --
>
> Message: 2
> Date: Tue, 01 Sep 2009 17:25:19 +0200
> From: Sylvian Cadars 
> Subject: [Pw_forum] Temporary directory supposedly non existent or not
> writable
> To: pw_forum at pwscf.org
> Message-ID: <4A9D3CDF.9050009 at cnrs-orleans.fr>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,
> I recently started to get the same systematic error on all calculations
> that I am running, whereas the exact same calcuation was running
> successfully before, and I can't figure out what happened in the
> meantime.  The error is the following:
> The calculation crashes with error message (in a CRASH file) before
> anything can be written in the output file:
>
>
>   
> %%
>  task #12
>  from outdir:  : error # 1
>  /work/scadars/espresso_tmp/jobID/ non existent or non writable
>
>   
> %%
>
> However the specified outdir directory, created with the environment
> variable ESPRESSO_TMPDIR actually DOES exist and IS writable (I even got
> the same error when forcing it to be writable for u,g,o, and a).
> The same error occurs if I define the outdir directory in the input file
> as:
> outdir = '/work/scadars/espresso_tmp/'
> and again,  /work/scadars/espresso_tmp/ exists and is writable, since
> "ls -l /work/scadars/" gives:
>
> drwxrwxrwx 19 scadars dev 32768 sep  1 16:32 espresso_tmp
>
> On the other hand, the program runs successfully if I use the current
> directory as the temporary directory (by omitting definitions of outdir
> and ESPRESSO_TMPDIR) or if I use a temporary directory located in my
> home directory...
>
> Could you please help me figure out what is going wrong here?
> Thanks.
> Best regards.
&g

[Pw_forum] Calculating Projected density of states in Quantum espresso

[Shaptrishi Sharma]

Hi there,

I have already performed scff calculation in quantum espresso, now I would
like to calculate projected density of states for my system, I serached it
in PWscf manual however it did nto help me at all. Can anybody please tell
me what will be the input file format for calculating PDOS.

Thanks
Shaptarishi.
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[Pw_forum] Default values used in Quantum espresso manuals

[Shaptrishi Sharma]

Hi There,
I am a new user in quantum espresso , thus I would like to ask one question
how do the default values in the quantum espresso manuals have been choosed?
I mean to say that in quantum espresso manuals we find
forc_conv_thr =1.0D-3
conv_thr =1.0D-6
etot_conv_thr=1.0D-4

How did the values calculated?

Thanks
Shaptarishi
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[Pw_forum] Pw_forum Digest, Vol 26, Issue 52

[Shaptrishi Sharma]

Hi Mike,

Thansk for your help, well I cannot understand your this point "Only allowed
40 optimization steps." How do we know that the optimisation steps are 40
and why??

Thanks

SS

On 8/19/09, pw_forum-request at pwscf.org  wrote:
>
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
> pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>1. point charge (ali kazempour)
>2. Re: point charge (xirainbow)
>3. PseudoPotential for Ce? (Neel Singh)
>4. Re: PseudoPotential for Ce? (Stefano Fabris)
>5. Relax calculation in quantum espresso with 56 atoms had   not
>   been converged (Shaptrishi Sharma)
>6. Re: Relax calculation in quantum espresso with 56 atoms had
>   not been converged (Lorenzo Paulatto)
>7. Re: point charge (Paolo Giannozzi)
>8. Re: point charge (Stefano Fabris)
>9. Re: Relax calculation in quantum espresso with 56 atoms had
>   not been converged (Michael Sullivan)
>   10. insufficient virtual memory (Raji Abdulrafiu)
>
>
> --
>
> Message: 1
> Date: Wed, 19 Aug 2009 01:39:24 -0700 (PDT)
> From: ali kazempour 
> Subject: [Pw_forum] point charge
> To: pw 
> Message-ID: <803817.29744.qm at web112507.mail.gq1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi
> I want to know if? espresso? can do charged vacancy calculation or not? I
> know about isolated atoms but I am not sure about big bulk supercell?
> If it can, how we can put the charge on the right position of the
> vacancy(which constraint should we introduced)?
> another question, Could anyone introduced me some reference about screening
> effect around the point defect?
> thanks a lot
>
> Ali Kazempour
>
> Physics department, Isfahan University of Technology
>
> 84156 Isfahan, Iran.Tel-1:  +98 311 391 3733
>
> Fax: +98 311 391 2376  Tel-2:  +98 311 391 2375
>
>
>
> -- next part --
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>
> --
>
> Message: 2
> Date: Wed, 19 Aug 2009 16:48:42 +0800
> From: xirainbow 
> Subject: Re: [Pw_forum] point charge
> To: PWSCF Forum 
> Message-ID:
> <21fbc4790908190148v7afdf9c0s612602204d1e0b17 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Ali Kazempour:
>
>I want to know if  espresso  can do charged vacancy calculation or not?
> I
> > know about isolated atoms but I am not sure about big bulk supercell?
> >
> I found the following content at
> http://ammin.geoscienceworld.org/cgi/content/full/91/4/511
> "First-principles calculations within the local density and
> pseudopotential approximations
> were performed to investigate the effects of pressure on the energetics and
> structural behavior of *charged vacancy* defects in MgO. The simulations
> were *performed for a supercell* containing 216 atoms with their positions
> being fully optimized.Calculations were performed using the parallel
> code *PWscf
> *"
> As I never did this kind of calculation, I can not give you  more advice :)
>
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> -- next part --
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>
> --
>
> Message: 3
> Date: Wed, 19 Aug 2009 14:20:15 +0530 (IST)
> From: Neel Singh 
> Subject: [Pw_forum] PseudoPotential for Ce?
> To: pw_forum at pwscf.org
> Message-ID: <357431.92353.qm at web95006.mail.in2.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> hi all,
> I want to study  Ce and its compound, but I don't have any PP of Ce, I
> don't know about PP
> generation or convert PP. I have searched the forum that Stefano Fabris Sir
> has provided this PP to some people.
>   Could anyone of you send me a copy of PP for Ce?
> Thanks
> With regards.
> Neel singh ,
> University 

[Pw_forum] Relax calculation in quantum espresso with 56 atoms had not been converged

[Shaptrishi Sharma]

Hi ,

I have submitted one relax calculation for 56 atoms in quantum espresso ,
however after 39 iterations it stops without any further informations, nor
even a CRASH file. So any body can suggest me what the possible reason?

Thanks
SS
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[Pw_forum] Request for Pseudopotentials Si and H

[Shaptrishi Sharma]

Hi Quantum espresso users,

I need the  following pseudopotential file for my simulation  Si.vbc.UPF and
H.vbc.UPF . Howeevr I could not find them in PWScf, so can anybody suggest
me from where can I download these pseudopotentials. Please help me!!
Thanks

Shaptarishi.
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[Pw_forum] Calculation of spin polarisation in odd electrons in PWscf

[Shaptrishi Sharma]

Hi QES user
I want to know how does thecalculation ofspin polarisation in odd number of
electrons been done in Quantum espresso, as I have odd number of eelctrons
in my system which is semiconductor.

Thanks

Shaptarishi
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