On Nov 27, 2013, at 2:34 PM, Jos? Gadelha da Silva Filho <gadelha at fisica.ufc.br> wrote:
> Dear Giovanni, > > I did the calculation with the input file that you used. The band structure > is perfect but the Density of states still wrong! > I supposed to see a split at the Fermi energy with a peak for spin up from a > dispersive level and other down from other dispersive level. However ther DOS > for spin-up and sin-down is the same. I belive this result is wrong! Do you > agree? no, because this is what happens if you look for the FM solution. The AFM state corresponds to perfect symmetry between the two edges. Indeed, if you try to plot the spin-up and spin-dw band structures they should perfectly overlap, which agrees with your DOS. A quick literature search should give you hundreds of results on the subject. Giovanni > > Can you look for the result, please? > > https://docs.google.com/a/fisica.ufc.br/file/d/0B-4bqg57O9pKYTVBU2dQYUdobkk/edit > > > > > 2013/11/27 Jos? Gadelha da Silva Filho <gadelha at fisica.ufc.br> > Dear Giovanni, > > Before write to you I did the calculation following the descriptions on the > website > > http://qe-forge.org/pipermail/pw_forum/2011-May/094823.html > > or in > > http://blog.sina.com.cn/s/blog_5f15ead20100drss.html > > In any case it's not correct. I not found the AF magnetization. > > Now I did exactly what you said however I continue found a mistake. > > I don't understand why my initial guess don't converge for correct spin up > and down. Please look for the figure that I attached. > > Thanks a lot > > > > 2013/11/25 Jos? Gadelha da Silva Filho <gadelha at fisica.ufc.br> > I tried to calculate DOS for graphene nanoribbon with antiferromagnetic > (AFM) configuration. I used QE 4.1.2, QE 5.0 and QE 5.0.2. Unfortunately I > always take a FM ordering. I would like to know what is wrong in my input > data: > > > &control > calculation = 'scf' , > outdir = 'fita' , > pseudo_dir = 'pseudo' , > prefix = 'fita' , > verbosity = 'high' , > wf_collect=.true., > / > &system > ibrav=0, > nat = 10, > ntyp = 4, > ecutwfc = 93 , > nbnd = 60, > occupations = 'smearing' , > degauss = 0.008 , > nspin = 2, > starting_magnetization(1) = 1.0, > starting_magnetization(2) = -1.0, > starting_magnetization(3) = 1.0, > starting_magnetization(4) = -1.0, > / > &electrons > diagonalization='david', > mixing_mode = 'plain', > mixing_beta = 0.7, > conv_thr = 1.0d-6, > / > ATOMIC_SPECIES > H1 1.007940 H.pw-mt_fhi.UPF > C1 12.010700 C.pw-mt_fhi.UPF > C2 12.010700 C.pw-mt_fhi.UPF > H2 1.007940 H.pw-mt_fhi.UPF > ATOMIC_POSITIONS crystal > H1 0.987129 0.348775 0.499998 > C1 0.987081 0.389095 0.500002 > C2 0.487078 0.413829 0.500002 > C1 0.486874 0.466305 0.500002 > C2 0.986871 0.491858 0.499998 > C1 0.986838 0.543986 0.500002 > C2 0.486787 0.569538 0.500002 > C1 0.486868 0.622014 0.500002 > C2 0.986868 0.646743 0.500002 > H2 0.986685 0.687058 0.499998 > CELL_PARAMETERS bohr > 4.705211 0.000000 0.000000 > 0.000000 52.410382 0.000000 > 0.000000 0.000000 16.588710 > > > K_POINTS automatic > 15 1 1 0 0 0 > > > 2013/11/25 Jos? Gadelha da Silva Filho <gadelha at fisica.ufc.br> > I tried to calculate DOS for graphene nanoribbon with antiferromagnetic > (AFM) configuration. I used QE 4.1.2, QE 5.0 and QE 5.0.2. Unfortunately I > always take a FM ordering. I would like to know what is wrong in my input > data: > > -- > Jos? Gadelha da Silva Filho > > Aluno de Doutorado do Curso de P?s-Gradua??o em F?sica > da Universidade Federal do Cear?. > > > > -- > Jos? Gadelha da Silva Filho > > Aluno de Doutorado do Curso de P?s-Gradua??o em F?sica > da Universidade Federal do Cear?. > > > > -- > Jos? Gadelha da Silva Filho > > Aluno de Doutorado do Curso de P?s-Gradua??o em F?sica > da Universidade Federal do Cear?. > > > > -- > Jos? Gadelha da Silva Filho > > Aluno de Doutorado do Curso de P?s-Gradua??o em F?sica > da Universidade Federal do Cear?. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele http://www.nanomat.unina.it -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131127/d0981b0d/attachment.html
