What do you get as final total and absolute magnetization?
By repeating the calculation with your input file, I'm able to reproduce the
AFM state.
This is what I get as output:
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.96 Bohr mag/cell
As detailed below, the only change I made is to use an US pseudo potential for
both
H and C, so as to reduce the cutoff.
&system
ibrav=0,
nat = 10,
ntyp = 4,
ecutwfc = 30 ,
ecutrho = 180.
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
/
ATOMIC_SPECIES
H1 1.007940 H.pbe-rrkjus.UPF
C1 12.010700 C.pbe-rrkjus.UPF
C2 12.010700 C.pbe-rrkjus.UPF
H2 1.007940 H.pbe-rrkjus.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
On Nov 27, 2013, at 10:12 AM, Jos? Gadelha da Silva Filho <gadelha at
fisica.ufc.br> wrote:
> 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.
>
> https://drive.google.com/file/d/0B-4bqg57O9pKUk1NOHpnbmtkQTg/edit?usp=sharing
>
> Thanks a lot
>
>
>
>
>
>
>
> 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
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