<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;">Dear Haruhiko and users,<br>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)).<br>Thanking you again <br> <br>Dear Nand<br><br>You can integrate each PDOS files to obtain the total PDOS for selecting orbitals by using sumpdos.x. <br><br>Below is the output of help message from sumpdos.x; <br><br>./sumpdos.x -h<br>----------------------------------------<br>USAGE: sumpdos [-h] [-f <filein>]
[<file1> ... <fileN>]<br> Sum the pdos from the file specified in input and write the sum <br> to stdout<br> -h : write this manual<br> -f <filein> : takes the list of pdos files from <filein> <br> (one per line) instead of command line<br> <fileM> : the M-th pdos file<br>---------------------------------------------<br><br>And see also user-guide. <br><br><br><br>Hope this helps. <br>Haruhiko Dekura<br><br><br><br>On 2010/07/23, at 14:47, nand wrote:<br><br>> Dear Dr Sclauzero and PW users,<br>> 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.<br>> Thanking you in
advance.<br>> <br>> Nand Rana<br>> Ranchi University.<br>> India <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br><span>URL: <a target="_blank" href="http://www.democritos.it/pipermail/pw_forum/attachments/20100723/e7faf646/attachment.html">http://www.democritos.it/pipermail/pw_forum/attachments/20100723/e7faf646/attachment.html</a> </span><br><br>------------------------------<br><br>Message: 2<br>Date: Fri, 23 Jul 2010 12:58:55 +0530<br>From: Bipul Rakshit <<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>><br>Subject:
Re: [Pw_forum] Is restart of phonon calculations reliable?<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTi=uekUkYrqz7fgkHUtfNrcgn+QVEYZU4kz=<a ymailto="mailto:edLT@mail.gmail.com" href="mailto:edLT@mail.gmail.com">edLT@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>yes u can use recover option to restart and it gives the same result, as yr<br>continuous job.<br><br>recover generally restart the calculation from the last scf step, but<br>sometime it shows some error. So it is always better to start the<br>calculation from the beginning of scf steps. To do this just type<br><br>rm OUT/_ph*<br><br>where OUT is your directory, where your output data's are stored. (outdir =<br>'./OUT',)<br><br>Remember just remove the files not the whole directory<br><br>On Fri, Jul 23, 2010 at 12:15 PM, sonu kumar <<a
ymailto="mailto:1009ukumar@gmail.com" href="mailto:1009ukumar@gmail.com">1009ukumar@gmail.com</a>> wrote:<br><br>> Dear all Quantum Espresso Users,<br>><br>> Is restart of phonon calculations due to power failure/ system shutdown<br>> etc.<br>> is reliable?<br>><br>> It happened with me after running a program for two days. Should i restart<br>> or start again?<br>><br>> Thank you !<br>><br>> With Kind Regards,<br>> Sonu Kumar<br>><br>> Phd Student<br>> Physics Department<br>> Indian Institute of Technology<br>> Delhi-110016, India<br><span>> web:-<a target="_blank" href="http://www.iitd.ac.in/">http://www.iitd.ac.in/</a></span><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum"
target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br><br><br>-- <br>Dr. Bipul Rakshit<br>Research Associate,<br>S N Bose Centre for Basic Sciences,<br>Salt Lake,<br>Kolkata 700 098<br>India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br><span>URL: <a target="_blank" href="http://www.democritos.it/pipermail/pw_forum/attachments/20100723/8c338225/attachment-0001.htm">http://www.democritos.it/pipermail/pw_forum/attachments/20100723/8c338225/attachment-0001.htm</a> </span><br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>End of Pw_forum Digest, Vol 37, Issue
52<br>****************************************<br></div></div>
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