<div dir="ltr">can you post the error?<div><br></div><div>bests</div><div>sanjeev</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, Nov 10, 2013 at 11:43 AM, ehsan targholi <span dir="ltr"><<a href="mailto:targholi@gmail.com" target="_blank">targholi@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><font face="times new roman, serif" size="4"><b>hi<br></b></font><span><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><font face="times new roman, serif" size="4"><b>but espresso give error. please help me to insert correct input for variable relax calculation.<span class="HOEnZb"><font color="#888888"><br>
<br></font></span></b></font></span></div><span class="HOEnZb"><font color="#888888"><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><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><font face="times new roman, serif" size="4"><b><br></b></font></span></div><span><font face="times new roman, serif" size="4"><b> </b></font></span></font></span></div>
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