[Pw_forum] how to calculate carbon nanorribon with AFM ordering

Wed Nov 27 12:51:48 CET 2013

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, José 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 José 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 José 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 José 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:
> 
> -- 
> José Gadelha da Silva Filho
> 
> Aluno de Doutorado do Curso de Pós-Graduação em Física
> da Universidade Federal do Ceará.
> 
> 
> 
> -- 
> José Gadelha da Silva Filho
> 
> Aluno de Doutorado do Curso de Pós-Graduação em Física
> da Universidade Federal do Ceará.
> 
> 
> 
> -- 
> José Gadelha da Silva Filho
> 
> Aluno de Doutorado do Curso de Pós-Graduação em Física
> da Universidade Federal do Ceará.
> 
> 
> 
> -- 
> José Gadelha da Silva Filho
> 
> Aluno de Doutorado do Curso de Pós-Graduação em Física
> da Universidade Federal do Ceará.
> _______________________________________________
> 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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