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?. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131127/970bb976/attachment.html
