<div>Dear <span class="Apple-style-span" style="font-family: Arial; font-size: 13px; border-collapse: collapse; ">Victor:</span></div><div><span class="Apple-style-span" style="border-collapse: collapse;">I look at your input file and notice :"K_POINTS {automatic} 24 24 24 0 0 0"</span></div>
<div><span class="Apple-style-span" style="border-collapse: collapse;">I think there is no need to set kz=24, because you deal with a two dimension graphene.</span></div><div><span class="Apple-style-span" style="border-collapse: collapse;">Of couse, setting kz=24 is not wrong.</span></div>
<div><span class="Apple-style-span" style="border-collapse: collapse;"> </span></div><div><span class="Apple-style-span" style="border-collapse: collapse;">The following is my <a href="http://graphene.rx.in">graphene.rx.in</a> (not <a href="http://scf.in">scf.in</a>) for graphene. </span></div>
<div><span class="Apple-style-span" style="border-collapse: collapse;">I calculated it about half a year ago, and it went well：）</span></div><div><span class="Apple-style-span" style="border-collapse: collapse;">I also put my graphene's results at <span class="Apple-style-span" style="border-collapse: separate; "><a href="http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html">http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html</a></span></span></div>
<div>I hope it can help you：）</div><div><span class="Apple-style-span" style="border-collapse: collapse; "><br></span></div><div><span class="Apple-style-span" style="border-collapse: collapse;"><div> &CONTROL</div><div>
calculation = 'vc-relax' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = '/home/raman/graphene/g-monolayer/' ,</div><div> pseudo_dir = '/home/raman/espresso-4.0.4/pseudo/' ,</div>
<div> etot_conv_thr = 1.0e-7 ,</div><div> forc_conv_thr = 1.0e-7 ,</div><div> tstress = .true. ,</div><div> tprnfor = .true. ,</div><div> /</div><div> &SYSTEM</div>
<div> ibrav = 4,</div><div> celldm(1) = 4.608737,</div><div> celldm(3) = 4.536666,</div><div> nat = 2,</div><div> ntyp = 1,</div>
<div> ecutwfc = 60.D0 ,</div><div> nosym = .false. ,</div><div> nbnd = 8,</div><div> nelec = 8,</div><div> tot_charge = 0.000000,</div>
<div> occupations = 'fixed' ,</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.D-8 ,</div><div> mixing_mode = 'local-TF' ,</div><div> mixing_beta = 0.7D0 ,</div>
<div> /</div><div> &IONS</div><div> ion_dynamics = 'bfgs' ,</div><div> pot_extrapolation = 'second_order' ,</div><div> wfc_extrapolation = 'second_order' ,</div>
<div> /</div><div> &CELL</div><div> cell_dynamics = 'bfgs' ,</div><div> press_conv_thr = 0.2 ,</div><div> cell_dofree = 'xyz' ,</div><div> /</div><div>ATOMIC_SPECIES</div>
<div> C 12.00000 C.pz-rrkjus.UPF </div><div>ATOMIC_POSITIONS crystal </div><div> C 0.000000000 0.000000000 0.000000000 1 1 1 </div><div> C 0.333333333 -0.333333333 0.000000000 1 1 1 </div>
<div>K_POINTS automatic </div><div> 23 23 1 0 0 0 </div><div><br></div></span></div><div><br></div>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>