Hi, Gabriele, Thank you for your reply.
In your mail: >From: Gabriele Sclauzero <sclauzer at sissa.it> >Reply-To: PWSCF Forum <pw_forum at pwscf.org> >To: ErJun Kan <erjunkan at mail.ustc.edu.cn>, PWSCF Forum <pw_forum at pwscf.org> >Subject: Re: [Pw_forum] error in pwcond.x calculations >Date:Mon, 09 Feb 2009 08:59:40 +0100 > > > ErJun Kan wrote: > > Dear all, > > > > I have reduced the size of cell, it still does not work. > > what is the problem? thank you. > > I think that pwcond was not programmed in order to work with ibrav=0. Why > don't you use an > orthorhombic cell type? You should be able to specify atomic positions of your system also > with that ibrav. I will try different ibrav to see the difference. > > > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ > > !and the pwcond.x calculation part: > > &inputcond > > outdir='./', > > prefixl='gan', > > prefixs = 'gan' > > Another problem could be here: why do you specify the same prefix for both > left lead and > scattering region? Are you sure you understood the meaning of those prefixes? > If not, > please try to read some documentation and if it's still not clear you can ask > to this forum. In my case, I will use the same leads, but with different scattering region. The only ambiguous point is whether the leads can be a semiconductor or insulator? > > > > tran_file='trans.gan1', > > ikind=1, > > iofspin = 2 > > energy0=2.95d0, > > denergy=-0.1d0, > > ewind=3.d0, > > epsproj=1.d-6, > > nz1 =6 > > / > > 1 > > 0.0 0.0 1.0 > > 20 > > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ > > For electric conductivity calculations, the error signals: > > > > k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 > > > > ngper, shell number = 211 62 > > ngper, n2d = 211 211 > > Application 2036109 exit signals: Killed > > Application 2036109 resources: utime 0, stime 0 > > > > Becasue the number of atoms is small now, I do not think the problem is caused > > by out of memory. > > Sorry, but wouldn't it be nice if you sign your posts and provide affiliation? (since this > is the netiquette of this forum). Thanks! Sorry, I have supplied the informations. Thank you. > > BTW, the name of Paolo is Paolo, not Palo... > > Gabriele > > > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ============================================================= Erjun Kan Department of Chemistry, North Carolina State University Raleigh, North Carolina, USA E-mail: erjunkan at mail.ustc.edu.cn or ekan at ncsu.edu =============================================================
