Hi, The structure is periodic in only z direction, I made a mistake saying its periodic in 2 directions.
On Wed, Apr 27, 2011 at 12:28 PM, swapnil chandratre < swapnil.chandratre at gmail.com> wrote: > 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 > -- 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/20110428/99f270a4/attachment.htm
