[Pw_forum] graphene scf calculation

[xirainbow]

Dear Victor:
I look at your input file and notice :"K_POINTS {automatic} 24 24 24 0 0 0"
I think there is no need to set kz=24, because you deal with a two dimension
graphene.
Of couse, setting kz=24 is not wrong.

The following is my graphene.rx.in (not scf.in) for graphene.
I calculated it about half a year ago, and it went well：）
I also put my graphene's results at
http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html
I hope it can help you：）

 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/raman/graphene/g-monolayer/' ,
                  pseudo_dir = '/home/raman/espresso-4.0.4/pseudo/' ,
               etot_conv_thr = 1.0e-7 ,
               forc_conv_thr = 1.0e-7 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.608737,
                   celldm(3) = 4.536666,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 60.D0 ,
                       nosym = .false. ,
                        nbnd = 8,
                       nelec = 8,
                  tot_charge = 0.000000,
                 occupations = 'fixed' ,
 /
 &ELECTRONS
                    conv_thr = 1.D-8 ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.7D0 ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
           pot_extrapolation = 'second_order' ,
           wfc_extrapolation = 'second_order' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
              press_conv_thr = 0.2 ,
                 cell_dofree = 'xyz' ,
 /
ATOMIC_SPECIES
    C   12.00000  C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000    1  1  1
    C      0.333333333   -0.333333333    0.000000000    1  1  1
K_POINTS automatic
  23 23 1   0 0 0


____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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