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What do you mean by "it doesn't reach answer" ?<br>
After the scf calculation you have to make a nscf calculation with
"calculation='bands'" and a define a K-path.<br>
Then execute bands.x. and plotband.x.<br>
You;s better take a look to the examples for the procedure.<br>
<br>
Eric.<br>
<br>
On 04/18/2011 06:41 PM, Mahdi Faqieh nasiri wrote:
<blockquote cite="mid:801183.33963.qm@web43142.mail.sp1.yahoo.com"
type="cite">
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<td id="yiv1532738197drftMsgContent"
style="font-style: inherit; font-variant:
inherit; font-weight: inherit; line-height:
inherit; font-size-adjust: inherit;
font-stretch: inherit; font-family: arial;
font-size: 10pt;">Dear all,<br>
<span id="yiv1532738197result_box"
class="yiv1532738197long_text"><span
style="background-color: rgb(255, 255,
255);" title="من دارم تلاش میکنم باند
استراکچر گرافن را رسم کنم.">I'm trying to
draw Graphene band structure.</span></span><span
id="yiv1532738197result_box"
class="yiv1532738197long_text"><span
style="background-color: rgb(255, 255,
255);" title="ولی نمودار بدست آمده با
نموداری که به روش زززز بدست می آید در فاصله
م تا ک بسیار متفاوت بدست می آید."></span></span><span
id="yiv1532738197result_box"
class="yiv1532738197long_text"><span
style="background-color: rgb(255, 255,
255);" title="فایل ورودی به شکل زیر میباشد"></span><span
style="background-color: rgb(255, 255,
255);" title="اشتباه کجاست؟"></span></span><br>
i write this input file, but it dosnt reach
answer.<br>
what is wrong in this input file?<br>
<br>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">&CONTROL</p>
<p class="MsoNormal"><span style="">
</span>calculation = 'scf' ,</p>
<p class="MsoNormal"><span style="">
</span>restart_mode = 'from_scratch' ,</p>
<p class="MsoNormal"><span style="">
</span>etot_conv_thr = 1.0E-6<span style="">
</span>, </p>
<p class="MsoNormal"><span style="">
</span>forc_conv_thr = 1.0D-6 ,</p>
<p class="MsoNormal"><span style="">
</span>outdir='/home/mahdi/Desktop/Work/Graphene/Graphene2Atomi/3',</p>
<p class="MsoNormal"><span style=""> </span>pseudo_dir
=
'/home/mahdi/Desktop/Work/Graphene/Pseudo',<span
style=""> </span></p>
<p class="MsoNormal"><span style="">
</span>tprnfor<span style=""> </span>=
.true.</p>
<p class="MsoNormal"><span style="">
</span>tstress = .true.</p>
<p class="MsoNormal"><span style=""> </span>/</p>
<p class="MsoNormal"><span style=""> </span>&SYSTEM</p>
<p class="MsoNormal"><span style="">
</span>ibrav = 4,</p>
<p class="MsoNormal"><span style="">
</span>celldm(1) = 4.647804023,</p>
<p class="MsoNormal"><span style="">
</span><span style=""> </span>celldm(3) = 6 ,</p>
<p class="MsoNormal"><span style="">
</span>nat = 2,</p>
<p class="MsoNormal"><span style="">
</span>ntyp = 1,</p>
<p class="MsoNormal"><span style="">
</span>ecutwfc = 50 ,</p>
<p class="MsoNormal"><span style="">
</span>ecutrho = 500 ,<span style="">
</span></p>
<p class="MsoNormal"><span style="">
</span>occupations = 'smearing' ,</p>
<p class="MsoNormal"><span style="">
</span>degauss= 0.01 ,</p>
<p class="MsoNormal"><span style="">
</span>smearing= 'gaussian',</p>
<p class="MsoNormal"><span style=""> </span>/</p>
<p class="MsoNormal"><span style=""> </span>&ELECTRONS</p>
<p class="MsoNormal"><span style="">
</span>conv_thr = 1.D-6 , </p>
<p class="MsoNormal"><span style=""> </span>/</p>
<p class="MsoNormal">ATOMIC_SPECIES</p>
<p class="MsoNormal">C<span style=""> </span>12.0107<span
style=""> </span>C.pbe-van_bm.UPF</p>
<p class="MsoNormal">ATOMIC_POSITIONS (angstrom)</p>
<p class="MsoNormal">C<span style=""> </span>0.0<span
style=""> </span>0.0<span
style=""> </span>0.0<span
style=""> </span></p>
<p class="MsoNormal">C<span style=""> </span>1.2306<span
style=""> </span>0.71048725<span
style=""> </span>0.0<span style="">
</span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">K_POINTS {automatic}</p>
<p class="MsoNormal">20<span style=""> </span>20<span
style=""> </span>1<span style="">
</span>0<span style=""> </span>0<span
style=""> </span>0<span style=""> </span></p>
<br>
<br>
<br>
Mahdi Faghih nasiri<br>
MSC,<br>
Guilan University,<br>
Rasht, Iran.</td>
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