[Pw_forum] how to calculate carbon nanorribon with AFM ordering

[José Gadelha da Silva Filho]

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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