<div dir="ltr"><div><div>Dear Ehsan,<br></div>As <span name="Sanjeev Gupta" class="">Sanjeev pointed out, it is a good to attach your error message when asking for help.<br><br></span></div><span name="Sanjeev Gupta" class="">After running your example, I get the following error message:<br>
</span><br><span name="Sanjeev Gupta" class=""><span name="Sanjeev Gupta" class="">.....................................................................................................<br></span> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine read_namelists (1):<br> reading namelist cell<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> stopping ...<br>.....................................................................................................<br>
</span><div><div><div><br></div><div>Which raises due to the fact that you are performing a cell relax calculation, but you have not included the &CELL section (an empty one is OK too). You can skip it for a normal "relax" or "scf" calculation, but not for "vc-relax".<br>
</div><div>So modify your input as:<br>.....................................................................................................<br>...<br>&IONS<br>/<br>&CELL<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>...<br>.....................................................................................................<br><br></div><div>Let me add you a couple of suggestions for your input.<br>
<br></div><div>- Your conv_thr is way too big. 1.D-6 should be enough for a relaxation, and if you want higher accuracy for the electronic properties, just run an scf on the last structure with 1.D-8.<br><br></div><div>- When you run a cell relaxation, you should use about 3 times the recommended ecutwfc and ecutrho, so yours is way too small in any case.<br>
<br></div><div>- The pseudo potential file in the QE website you are using does not provide any suggestions for minimum ecutwfc and ecutrho, so I just used a simple script to check it:<br><br><br> -10.7675 ++-----+------+-------+------+------+------+-------+------+-----++<br>
+ + './energies.ecutwfc.C.pw91-van_ak.UPF' u 1:2 ****** +<br> **** |<br> -10.768 ++ ** ++<br>
| * |<br>-10.7685 ++ ** ++<br> | * |<br>
| ** |<br> -10.769 ++ * ++<br> | * |<br>
| |<br>-10.7695 ++ **** ++<br> | *** |<br>
| * |<br> -10.77 ++ ************** ++<br> | ******* |<br>
-10.7705 ++ ******** ++<br> | ******* |<br> + + + + + + + + ********<br>
-10.771 ++-----+------+-------+------+------+------+-------+------+-----++<br> 30 40 50 60 70 80 90 100 110 120<br><br></div><div>(It does not look very clear, but you can run this script by yourself and check it in better quality, it only takes a few minutes to run. <a href="http://www.larrucea.eu/checking-optimum-cutoff-qe/">http://www.larrucea.eu/checking-optimum-cutoff-qe/</a>)<br>
<br></div><div>So, you should use an ecutwfc of around 110 Ry for your normal calculations and about 330 Ry for the cell relaxations.<br><br></div><div> Best regards<br><br></div><div> Julen<br></div><div><br><br><br><br>
<br></div><div><br></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Nov 11, 2013 at 2:18 AM, Sanjeev Gupta <span dir="ltr"><<a href="mailto:physics.skgupta@gmail.com" target="_blank">physics.skgupta@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">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"><div><div class="h5">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>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><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><font color="#888888"><br>
<br></font></span></b></font></span></div><span><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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<br clear="all"><div><br></div>-- <br><div><span style="font-size:13px;font-family:Tahoma">With Best Regards,</span></div>
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<div><div style="font-family:Tahoma;font-size:13px"><div style="font-size:13px"><div style="font-size:13px">Dr. Sanjeev Kumar Gupta<br>Fulbright Post-Doctoral Scholar<br>Dept. of Physics<br><span style="line-height:19.49652862548828px;text-align:justify;color:rgb(68,68,68);font-family:'Trebuchet MS',Geneva,sans-serif">Michigan Technological University </span><br>
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