[Pw_forum] Defining an antiferromagnetic graphene nanoribbon

[Roberto G. A. Veiga]

Dear PW users:

I want to carry out a single point calculation of an antiferromagnetic graphene nanoribbon with PWscf. Since such a system is magnetic, with a specific magnetic orientation for the edge carbons, I have to perform a spin-polarized calculation. I'd like to know if the following PW input is suitable for such a calculation.

&CONTROL
                   calculation = 'scf' ,
                  restart_mode = 'from_scratch' ,
                    pseudo_dir = '$DIR' ,
   /
   &SYSTEM
                         ibrav = 8,
                             A = 17.482046 ,
                             B = 20.000000 ,
                             C = 15.000000 ,
                           nat = 70 ,
                          ntyp = 4,
                       ecutwfc = 20.00 ,
                       ecutrho = 80.00 ,
                   occupations = 'smearing' ,
                       degauss = 0.01 ,
                      smearing = 'gaussian' ,
                         nspin = 2 ,
     starting_magnetization(1) = -1.0 ,
     starting_magnetization(2) =  1.0 , 
     starting_magnetization(3) =  0.0 ,
     starting_magnetization(4) =  0.0 ,
   /
   &ELECTRONS
                      conv_thr = 1.0D-6 ,
                   startingpot = 'atomic',
                   startingwfc = 'atomic',
                   mixing_mode = 'plain' ,
                   mixing_beta = 0.25 ,
               diagonalization = 'david' ,
  /
  ATOMIC_SPECIES
    C-1   12.0107  C.pbe.UPF
    C+1   12.0107  C.pbe.UPF 
    C     12.0107  C.pbe.UPF
    H      1.0079  H.pbe.UPF
  ATOMIC_POSITIONS angstrom 
  C+1       1.249543   -0.711074    0.000000
  C       0.000947   -0.016393   -0.000001
  C       0.000844    1.443145   -0.000001
  C       1.249381    2.159954    0.000001
  C       1.249409    3.608946    0.000001
  C       0.000843    4.325668   -0.000001
  C       0.000939    5.785283    0.000000
  C-1       1.249515    6.479991   -0.000001
  H       1.249981   -1.825631    0.000000
  H       1.249981    7.594413    0.000000
  C+1       3.746978   -0.711074    0.000000
  C       2.498382   -0.016393   -0.000001
  C       2.498279    1.443145   -0.000001
  C       3.746816    2.159954    0.000001
  C       3.746844    3.608946    0.000001
  C       2.498278    4.325668   -0.000001
  C       2.498374    5.785283    0.000000
  C-1       3.746950    6.479991   -0.000001
  H       3.747416   -1.825631    0.000000
  H       3.747416    7.594413    0.000000
  C+1       6.244413   -0.711074    0.000000
  C       4.995817   -0.016393   -0.000001
  C       4.995714    1.443145   -0.000001
  C       6.244251    2.159954    0.000001
  C       6.244279    3.608946    0.000001
  C       4.995713    4.325668   -0.000001
  C       4.995809    5.785283    0.000000
  C-1       6.244385    6.479991   -0.000001
  H       6.244851   -1.825631    0.000000
  H       6.244851    7.594413    0.000000
  C+1       8.741849   -0.711074    0.000000
  C       7.493253   -0.016393   -0.000001
  C       7.493150    1.443145   -0.000001
  C       8.741687    2.159954    0.000001
  C       8.741715    3.608946    0.000001
  C       7.493149    4.325668   -0.000001
  C       7.493245    5.785283    0.000000
  C-1       8.741821    6.479991   -0.000001
  H       8.742287   -1.825631    0.000000
  H       8.742287    7.594413    0.000000
  C+1      11.239284   -0.711074    0.000000
  C       9.990688   -0.016393   -0.000001
  C       9.990585    1.443145   -0.000001
  C      11.239122    2.159954    0.000001
  C      11.239150    3.608946    0.000001
  C       9.990584    4.325668   -0.000001
  C       9.990680    5.785283    0.000000
  C-1      11.239256    6.479991   -0.000001
  H      11.239722   -1.825631    0.000000
  H      11.239722    7.594413    0.000000
  C+1      13.736719   -0.711074    0.000000
  C      12.488123   -0.016393   -0.000001
  C      12.488020    1.443145   -0.000001
  C      13.736557    2.159954    0.000001
  C      13.736585    3.608946    0.000001
  C      12.488019    4.325668   -0.000001
  C      12.488115    5.785283    0.000000
  C-1      13.736691    6.479991   -0.000001
  H      13.737157   -1.825631    0.000000
  H      13.737157    7.594413    0.000000
  C+1      16.234154   -0.711074    0.000000
  C      14.985558   -0.016393   -0.000001
  C      14.985455    1.443145   -0.000001
  C      16.233992    2.159954    0.000001
  C      16.234020    3.608946    0.000001
  C      14.985454    4.325668   -0.000001
  C      14.985550    5.785283    0.000000
  C-1      16.234126    6.479991   -0.000001
  H      16.234592   -1.825631    0.000000
  H      16.234592    7.594413    0.000000
  K_POINTS  automatic
     2   1   1  0  0  0

Regards,

Roberto Veiga
PhD student
INSA-Lyon

       
---------------------------------
Be a better friend, newshound, and know-it-all with Yahoo! Mobile.  Try it now.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080509/43ac76ce/attachment.htm