On Fri, 9 May 2008, Roberto G. A. Veiga wrote: RV> Hi, Adriano:
roberto, RV> 3) It works. RV> RV> I already ran this input, but I was not sure if the system (a narrow RV> graphene ribbon -- a chain -- with magnetic edges) had been defined RV> correctly. well, to see if the system that you calculated is actually what you thought it is, you could use the QE postprocessing tools and dump the charge density and spin density and visualize it. if they are where they should be and the location of the atoms match what you expect, then you have a good chance that you made no serious error in the input... cheers, axel. RV> RV> Regards, RV> RV> Roberto RV> RV> Adriano.Mosca.Conte at roma2.infn.it wrote: It seems ok apart some details: RV> 1) You have to define DIR. RV> 2) The cell parameters with ibrav=8 have to be specified by: RV> celldm(1)=a,celldm(2)=b/a,celldm(3)=c/a RV> 3) I'm not sure at 100% that the symbols "-" and "+" are allowed to RV> specify atomic names. RV> RV> > Dear PW users: RV> > RV> > I want to carry out a single point calculation of an antiferromagnetic RV> > graphene nanoribbon with PWscf. Since such a system is magnetic, with a RV> > specific magnetic orientation for the edge carbons, I have to perform a RV> > spin-polarized calculation. I'd like to know if the following PW input is RV> > suitable for such a calculation. RV> > RV> > &CONTROL RV> > calculation = 'scf' , RV> > restart_mode = 'from_scratch' , RV> > pseudo_dir = '$DIR' , RV> > / RV> > &SYSTEM RV> > ibrav = 8, RV> > A = 17.482046 , RV> > B = 20.000000 , RV> > C = 15.000000 , RV> > nat = 70 , RV> > ntyp = 4, RV> > ecutwfc = 20.00 , RV> > ecutrho = 80.00 , RV> > occupations = 'smearing' , RV> > degauss = 0.01 , RV> > smearing = 'gaussian' , RV> > nspin = 2 , RV> > starting_magnetization(1) = -1.0 , RV> > starting_magnetization(2) = 1.0 , RV> > starting_magnetization(3) = 0.0 , RV> > starting_magnetization(4) = 0.0 , RV> > / RV> > &ELECTRONS RV> > conv_thr = 1.0D-6 , RV> > startingpot = 'atomic', RV> > startingwfc = 'atomic', RV> > mixing_mode = 'plain' , RV> > mixing_beta = 0.25 , RV> > diagonalization = 'david' , RV> > / RV> > ATOMIC_SPECIES RV> > C-1 12.0107 C.pbe.UPF RV> > C+1 12.0107 C.pbe.UPF RV> > C 12.0107 C.pbe.UPF RV> > H 1.0079 H.pbe.UPF RV> > ATOMIC_POSITIONS angstrom RV> > C+1 1.249543 -0.711074 0.000000 RV> > C 0.000947 -0.016393 -0.000001 RV> > C 0.000844 1.443145 -0.000001 RV> > C 1.249381 2.159954 0.000001 RV> > C 1.249409 3.608946 0.000001 RV> > C 0.000843 4.325668 -0.000001 RV> > C 0.000939 5.785283 0.000000 RV> > C-1 1.249515 6.479991 -0.000001 RV> > H 1.249981 -1.825631 0.000000 RV> > H 1.249981 7.594413 0.000000 RV> > C+1 3.746978 -0.711074 0.000000 RV> > C 2.498382 -0.016393 -0.000001 RV> > C 2.498279 1.443145 -0.000001 RV> > C 3.746816 2.159954 0.000001 RV> > C 3.746844 3.608946 0.000001 RV> > C 2.498278 4.325668 -0.000001 RV> > C 2.498374 5.785283 0.000000 RV> > C-1 3.746950 6.479991 -0.000001 RV> > H 3.747416 -1.825631 0.000000 RV> > H 3.747416 7.594413 0.000000 RV> > C+1 6.244413 -0.711074 0.000000 RV> > C 4.995817 -0.016393 -0.000001 RV> > C 4.995714 1.443145 -0.000001 RV> > C 6.244251 2.159954 0.000001 RV> > C 6.244279 3.608946 0.000001 RV> > C 4.995713 4.325668 -0.000001 RV> > C 4.995809 5.785283 0.000000 RV> > C-1 6.244385 6.479991 -0.000001 RV> > H 6.244851 -1.825631 0.000000 RV> > H 6.244851 7.594413 0.000000 RV> > C+1 8.741849 -0.711074 0.000000 RV> > C 7.493253 -0.016393 -0.000001 RV> > C 7.493150 1.443145 -0.000001 RV> > C 8.741687 2.159954 0.000001 RV> > C 8.741715 3.608946 0.000001 RV> > C 7.493149 4.325668 -0.000001 RV> > C 7.493245 5.785283 0.000000 RV> > C-1 8.741821 6.479991 -0.000001 RV> > H 8.742287 -1.825631 0.000000 RV> > H 8.742287 7.594413 0.000000 RV> > C+1 11.239284 -0.711074 0.000000 RV> > C 9.990688 -0.016393 -0.000001 RV> > C 9.990585 1.443145 -0.000001 RV> > C 11.239122 2.159954 0.000001 RV> > C 11.239150 3.608946 0.000001 RV> > C 9.990584 4.325668 -0.000001 RV> > C 9.990680 5.785283 0.000000 RV> > C-1 11.239256 6.479991 -0.000001 RV> > H 11.239722 -1.825631 0.000000 RV> > H 11.239722 7.594413 0.000000 RV> > C+1 13.736719 -0.711074 0.000000 RV> > C 12.488123 -0.016393 -0.000001 RV> > C 12.488020 1.443145 -0.000001 RV> > C 13.736557 2.159954 0.000001 RV> > C 13.736585 3.608946 0.000001 RV> > C 12.488019 4.325668 -0.000001 RV> > C 12.488115 5.785283 0.000000 RV> > C-1 13.736691 6.479991 -0.000001 RV> > H 13.737157 -1.825631 0.000000 RV> > H 13.737157 7.594413 0.000000 RV> > C+1 16.234154 -0.711074 0.000000 RV> > C 14.985558 -0.016393 -0.000001 RV> > C 14.985455 1.443145 -0.000001 RV> > C 16.233992 2.159954 0.000001 RV> > C 16.234020 3.608946 0.000001 RV> > C 14.985454 4.325668 -0.000001 RV> > C 14.985550 5.785283 0.000000 RV> > C-1 16.234126 6.479991 -0.000001 RV> > H 16.234592 -1.825631 0.000000 RV> > H 16.234592 7.594413 0.000000 RV> > K_POINTS automatic RV> > 2 1 1 0 0 0 RV> > RV> > Regards, RV> > RV> > Roberto Veiga RV> > PhD student RV> > INSA-Lyon RV> > RV> > RV> > --------------------------------- RV> > Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it RV> > now._______________________________________________ RV> > Pw_forum mailing list RV> > Pw_forum at pwscf.org RV> > http://www.democritos.it/mailman/listinfo/pw_forum RV> > RV> RV> _______________________________________________ RV> Pw_forum mailing list RV> Pw_forum at pwscf.org RV> http://www.democritos.it/mailman/listinfo/pw_forum RV> RV> RV> RV> --------------------------------- RV> Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
