<div dir="ltr"><div><font face="times new roman, serif" size="4"><b>hi<br></b></font><span style><font face="times new roman, serif" size="4"><b>dear all, thanks  for reply to my earlier question. i want to optimize graphene , but i have problem in vc-relax calculation. my input is :<br>

<br><br style="color:rgb(255,0,0)"><font style="color:rgb(255,0,0)">&control<br>  calculation = 'vc-relax' ,<br>  restart_mode='from_scratch'<br>  prefix='gs32'<br>  wf_collect =.true<br>  pseudo_dir = '/home/ehsan/espresso/upf_files/',<br>

  outdir ='/home/ehsan/espresso/tmp/'<br>/<br>&system<br>  ibrav=0<br>  nat=32<br>  ntyp=1<br>  nbnd=128<br>  ecutwfc=45<br>  ecutrho=450<br>/<br>&electrons<br>  mixing_beta=0.7<br>  conv_thr = 1.0e-12<br>

/<br>&IONS<br>/<br>CELL_PARAMETERS {angstrom}<br> 9.83804859    0.00000000    0.00000000<br> 4.91902429    8.52000000    0.00000000<br> 0.00000000    0.00000000   12.00000000<br>ATOMIC_SPECIES<br>C 12.011 C.pw91-van_ak.UPF<br>

ATOMIC_POSITIONS {angstrom}<br> C                  3.07439018    1.77499927    0.00160788<br> C                  0.61487804    0.35499985    0.00032158<br> C                  5.53390233    1.77499927    0.00160788<br> C                  7.99341448    1.77499927    0.00160788<br>

 C                 10.45292662    1.77499927    0.00160788<br> C                  3.07439018    0.35499985    0.00032158<br> C                  5.53390233    0.35499985    0.00032158<br> C                  7.99341448    0.35499985    0.00032158<br>

 C                  4.30414626    3.90499840    0.00353734<br> C                  5.53390233    6.03499752    0.00546680<br> C                  6.76365840    8.16499665    0.00739626<br> C                  1.84463411    2.48499898    0.00225103<br>

 C                  3.07439018    4.61499811    0.00418049<br> C                  4.30414626    6.74499723    0.00610995<br> C                  6.76365840    3.90499840    0.00353734<br> C                  7.99341448    6.03499752    0.00546680<br>

 C                  9.22317055    8.16499665    0.00739626<br> C                  9.22317055    3.90499840    0.00353734<br> C                 10.45292662    6.03499752    0.00546680<br> C                 11.68268270    8.16499665    0.00739626<br>

 C                 11.68268270    3.90499840    0.00353734<br> C                 12.91243877    6.03499752    0.00546680<br> C                 14.14219484    8.16499665    0.00739626<br> C                  4.30414626    2.48499898    0.00225103<br>

 C                  5.53390233    4.61499811    0.00418049<br> C                  6.76365840    6.74499723    0.00610995<br> C                  6.76365840    2.48499898    0.00225103<br> C                  7.99341448    4.61499811    0.00418049<br>

 C                  9.22317055    6.74499723    0.00610995<br> C                  9.22317055    2.48499898    0.00225103<br> C                 10.45292662    4.61499811    0.00418049<br> C                 11.68268270    6.74499723    0.00610995<br>

K_POINTS {automatic}<br>16 16 1 0 0 0</font><br><br></b></font></span></div><div><span style><font face="times new roman, serif" size="4"><b>but espresso give error. please help me to insert correct input for variable relax calculation.<br>

<br></b></font></span></div><div style="color:rgb(255,153,0)"><font><span><font face="times new roman, serif"><b>ehsan targholi <br></b></font></span></font></div><div><span style><font face="times new roman, serif" size="4"><b><font style="color:rgb(255,153,0)">graduate student of chemistry department of iust</font><br>

</b></font></span></div><div><span style><font face="times new roman, serif" size="4"><b><br></b></font></span></div><span style><font face="times new roman, serif" size="4"><b> </b></font></span></div>