[Pw_forum] Graphene Nanoribbon

[xirainbow]

Dear Swapnil Chandratre:
The following is my input file for graphenen ribbon6 for QE4.0.
You can find more information at here:
http://blog.sina.com.cn/s/blog_5f15ead20100drss.html

#############################################################
INPUT FILE OF GRAPHENE RIBBON 6
Input file:graphene.rx.in
&CONTROL
                 calculation = 'relax' ,
                restart_mode = ??
                      outdir = ??
                  pseudo_dir = ??
               etot_conv_thr = 1.0e-4 ,
               forc_conv_thr = 1.0e-3 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 8,
                   celldm(1) = 4.67689278,
                   celldm(2) = 8.623989813,
                   celldm(3) = 4.048794087,
                         nat = 12,
                        ntyp = 2,// the largest ntype=10
                     ecutwfc = 60.D0 ,
                     ecutrho = 500.D0 ,
                       nosym = .false. ,
                        nbnd = 36,
                       nelec = 48,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1.0,
   starting_magnetization(2) = -0.5,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7D0 ,
             diagonalization = 'david' ,
            diago_david_ndim = 8,
 /
 &IONS
                ion_dynamics = 'damp' ,
           pot_extrapolation = 'second_order' ,
           wfc_extrapolation = 'second_order' ,
 /
ATOMIC_SPECIES
   C1   12.00000  C.pbe-rrkjus.UPF
   C2   12.00000  C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
   C1      0.000000000    0.236465542    0.000000000
   C2      0.500000000    0.265456486    0.000000000
   C1      0.500000000    0.334092417    0.000000000
   C2      0.000000000    0.366772814    0.000000000
   C1      0.000000000    0.433673757    0.000000000
   C2      0.500000000    0.466640035    0.000000000
   C1      0.500000000    0.533360168    0.000000000
   C2      0.000000000    0.566326232    0.000000000
   C1      0.000000000    0.633227130    0.000000000
   C2      0.500000000    0.665907475    0.000000000
   C1      0.500000000    0.734543349    0.000000000
   C2      0.000000000    0.763534596    0.000000000
K_POINTS automatic
  13 1 1   0 0 0



<http://blog.sina.com.cn/s/blog_5f15ead20100drss.html>

On Tue, May 3, 2011 at 5:18 AM, swapnil chandratre <
swapnil.chandratre at gmail.com> wrote:

> Hi,
>
> I am new to Espresso, I am trying to work with Graphene Nanoribbon(1-d),
> though I am spending individual  time on understanding how to use the
> software and implement conditions accordingly, can anyone provide a sample
> input file for a GNR?
>
> --
> Regards,
> Swapnil Chandratre
> Graduate Student
> Dept. of Mechanical Engineering,
> University of Houston,
> Houston, TX
> (M)-713-294-9546
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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