Hi Shruba, I think what you are suggesting is very close to my problem, I started using espresso just a week back so I am not very familiar with it. I am sending you the input file, Its a porous graphene ribbon, periodic in y and z direction with some atoms deleted. I think the error may be somewhere in defining the system, could you help ?
On Tue, Apr 26, 2011 at 7:15 PM, Shruba Gangopadhyay <shruba at gmail.com>wrote: > Dear Swapnil, > Its always better to send the input file here. Because > without your input its very difficult for anybody to understand whats going > wrong. From my experience I can suggest you one thing to check if your > supercell length along anyone of the axis having much high value (like > length of x axis/length along z ~20 or more). I suspect it because you have > a nanoribbon. In that case you might reduce the ratio and see if you still > getting the error. > Cheers > Shruba > > On Tue, Apr 26, 2011 at 5:28 PM, swapnil chandratre < > swapnil.chandratre at gmail.com> wrote: > >> I couldnt find anything pertaining to error 426. >> >> >> On Mon, Apr 25, 2011 at 2:33 PM, Paolo Giannozzi <giannozz at >> democritos.it>wrote: >> >>> >>> On Apr 25, 2011, at 2:14 , swapnil chandratre wrote: >>> >>> > I get the following error for Graphene Ribbon with porosity, can >>> > anyone help. >>> > >>> > from cdiaghg : error # 426 >>> > problems computing cholesky >>> >>> what about searching the mailing list for "cholesky" ? >>> >>> http://www.quantum-espresso.org/user_guide/ >>> node52.html#SECTION000121070000000000000 >>> > >>> >>> >>> P. >>> --- >>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment, >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Regards, >> Swapnil Chandratre >> Graduate Student >> Dept. of Mechanical Engineering, >> University of Houston, >> Houston, TX >> (M)-713-294-9546 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Shruba Gangopadhyay > PhD candidate > Department of Chemistry, NanoScience Technology Center > 12424 Research Parkway, Suite 400 > University of Central Florida > Orlando, FL-32826 > 'friendship doubles joys and reduces sorrows by half' (Francis Bacon). > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/ad31a918/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.in Type: application/octet-stream Size: 3964 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110427/ad31a918/attachment-0001.obj
