[Pw_forum] How to integrate a particular PDOS column

[nand]

Dear Haruhiko and users,
Thanks for your reply. The sumpdos.x program can sum the up and down spin ldos 
columns from different pdos files. How ever i will like to integrate a 
particular column in a pdos file that stands for pdos of a particular m value of 
the given atom (for example the header of the column would be pdosup(E)).
Thanking you again
 
Dear Nand

You can integrate each PDOS files to obtain the total PDOS for selecting 
orbitals by using sumpdos.x. 


Below is the output of help message from sumpdos.x; 

./sumpdos.x -h
----------------------------------------
USAGE: sumpdos [-h] [-f <filein>] [<file1> ... <fileN>]
  Sum the pdos from the file specified in input and write the sum 
  to stdout
     -h           : write this manual
     -f <filein>  : takes the list of pdos files from <filein> 
                    (one per line) instead of command line
     <fileM>      : the M-th pdos file
---------------------------------------------

And see also user-guide. 



Hope this helps. 
Haruhiko Dekura



On 2010/07/23, at 14:47, nand wrote:

> Dear      Dr Sclauzero and PW users,
> Thanks for replying on my last query. Now i would like to know (as a new user) 
>how to integrate a particular column of PDOS file . Is there a tool for that or 
>is done using ones own program.
> Thanking you in advance.
> 
> Nand Rana
> Ranchi University.
> India 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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Message: 2
Date: Fri, 23 Jul 2010 12:58:55 +0530
From: Bipul Rakshit <bipulrr at gmail.com>
Subject: Re: [Pw_forum] Is restart of phonon calculations reliable?
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
    <AANLkTi=uekUkYrqz7fgkHUtfNrcgn+QVEYZU4kz=edLT at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

yes u can use recover option to restart and it gives the same result, as yr
continuous job.

recover generally restart the calculation from the last scf step, but
sometime it shows some error. So it is always better to start the
calculation from the beginning of scf steps. To do this just type

rm OUT/_ph*

where OUT is your directory, where your output data's are stored. (outdir =
'./OUT',)

Remember just remove the files not the whole directory

On Fri, Jul 23, 2010 at 12:15 PM, sonu kumar <1009ukumar at gmail.com> wrote:

> Dear all Quantum Espresso Users,
>
> Is restart of phonon calculations due to power failure/ system shutdown
> etc.
> is reliable?
>
> It happened with me after running a program for two days. Should i restart
> or start again?
>
> Thank you !
>
> With Kind Regards,
> Sonu Kumar
>
> Phd Student
> Physics Department
> Indian Institute of Technology
> Delhi-110016, India
> web:-http://www.iitd.ac.in/
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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