[Pw_forum] how to calculate carbon nanorribon with AFM ordering

[Nguyen Chuong]

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, José 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 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.
>
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-- 
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
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