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?. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131125/ae42e7c3/attachment.html
