Dear. It u can see in my new paper.
http://scitation.aip.org/content/aip/journal/adva/3/9/10.1063/1.4821110 On Wed, Nov 27, 2013 at 6:52 AM, Jos? Gadelha da Silva Filho < gadelha at fisica.ufc.br> wrote: > Dear Giovanni, > > I looked for some papers and I figured out what you said! Thank you so > much for your help > I completely new on Quantum Espresso. So, now I will move on with > calculations. > > > > > 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 > -- Nguyen Van Chuong PhD Student, Department of Physics, Don State Technical University. Rostov on Don, Russia Group Graphene Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com Website: http://cpuphys86.webs.com/ Phone mobile: +7 905 45 94 888 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131127/fb25d1b7/attachment.html
