<div dir="ltr">Dear Paolo,<div><br></div><div>pw.x is OK. But thermo_pw.x results in the error. Is anything wrong with thermo_pw package?</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Wed, May 25, 2016 at 9:46 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@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">Dear Paolo,<div><br></div><div><span style="font-size:12.8px">This is my input file and I use thermo_pw.x.</span><div><div class="h5"><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><div>&control</div><div> calculation = 'scf'</div><div> prefix='sc-0',</div><div> tstress = .true.,</div><div> tprnfor = .true.,</div><div> pseudo_dir = '/home/ashkan/apps/5.3/espresso-5.3.0/pseudo',</div><div> outdir='./'</div><div> wf_collect= .true.,</div><div> verbosity= 'high',</div><div>/</div><span><div>&system</div><div> ibrav = 4,</div><div> a = 6.3220,</div><div> b = 6.3220,</div><div> c = 15.70,</div><div> cosAB=-0.5,</div><div> cosAC=0.0,</div><div> cosBC=0.0,</div></span><div> nat = 12,</div><div> ntyp = 2,</div><div> ecutwfc = 60.0,</div><div> ecutrho = 200.0,</div><div> occupations = 'smearing'</div><div> smearing = 'm-p'</div><div> degauss = 0.01</div><div>/</div><div>&electrons</div><div> mixing_beta = 0.7,</div><div> conv_thr = 1.0d-10,</div><div> mixing_mode = 'local-TF',</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>Mo 95.960 Mo.pbe-spn-rrkjus_psl.0.2.UPF</div><div>S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div>Mo 0.0000000 0.0000000 0.0000000 </div><div>Mo 0.5000000 0.0000000 0.0000000 </div><div>Mo 0.5000001 0.5000002 0.0000000 </div><div>Mo 0.0000001 0.5000002 0.0000000 </div><div>S 0.1666667 0.3333335 0.1003800 </div><div>S 0.1666667 0.3333335 -0.1003800 </div><div>S 0.6666667 0.3333335 0.1003800 </div><div>S 0.6666667 0.3333335 -0.1003800 </div><div>S 0.1666669 0.8333337 -0.1003800 </div><div>S 0.1666669 0.8333337 0.1003800 </div><div>S 0.6666669 0.8333337 -0.1003800 </div><div>S 0.6666669 0.8333337 0.1003800 </div><div><br></div><div>K_POINTS {automatic}</div><div>22 22 1 0 0 0</div></div></div></div></div></div><div class="gmail_extra"><div><div class="h5"><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br></div></div><div><div class="h5"><div class="gmail_quote">On Wed, May 25, 2016 at 9:45 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@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">This is my input file and I use thermo_pw.x<div><br></div><div><div>&control</div><div> calculation = 'scf'</div><div> prefix='sc-0',</div><div> tstress = .true.,</div><div> tprnfor = .true.,</div><div> pseudo_dir = '/home/ashkan/apps/5.3/espresso-5.3.0/pseudo',</div><div> outdir='./'</div><div> wf_collect= .true.,</div><div> verbosity= 'high',</div><div>/</div><span><div>&system</div><div> ibrav = 4,</div><div> a = 6.3220,</div><div> b = 6.3220,</div><div> c = 15.70,</div><div> cosAB=-0.5,</div><div> cosAC=0.0,</div><div> cosBC=0.0,</div></span><div> nat = 12,</div><div> ntyp = 2,</div><div> ecutwfc = 60.0,</div><div> ecutrho = 200.0,</div><div> occupations = 'smearing'</div><div> smearing = 'm-p'</div><div> degauss = 0.01</div><div>/</div><div>&electrons</div><div> mixing_beta = 0.7,</div><div> conv_thr = 1.0d-10,</div><div> mixing_mode = 'local-TF',</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>Mo 95.960 Mo.pbe-spn-rrkjus_psl.0.2.UPF</div><div>S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div>Mo 0.0000000 0.0000000 0.0000000 </div><div>Mo 0.5000000 0.0000000 0.0000000 </div><div>Mo 0.5000001 0.5000002 0.0000000 </div><div>Mo 0.0000001 0.5000002 0.0000000 </div><div>S 0.1666667 0.3333335 0.1003800 </div><div>S 0.1666667 0.3333335 -0.1003800 </div><div>S 0.6666667 0.3333335 0.1003800 </div><div>S 0.6666667 0.3333335 -0.1003800 </div><div>S 0.1666669 0.8333337 -0.1003800 </div><div>S 0.1666669 0.8333337 0.1003800 </div><div>S 0.6666669 0.8333337 -0.1003800 </div><div>S 0.6666669 0.8333337 0.1003800 </div><div><br></div><div>K_POINTS {automatic}</div><div>22 22 1 0 0 0</div></div></div><div class="gmail_extra"><span><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br></span><div><div><div class="gmail_quote">On Wed, May 25, 2016 at 8:44 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@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>Hard to say, since you do not provide your input file but just a few lines (which run without any error when inserted in another job)<span><font color="#888888"><br><br></font></span></div><span><font color="#888888">Paolo<br></font></span></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 25, 2016 at 5:51 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@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">Dear Paolo,<div><br></div><div>I got the right input for super cell:</div><div><br></div><div><div>&system</div><div> ibrav = 4,</div><div> a = 6.3220,</div><div> b = 6.3220,</div><div> c = 15.70,</div><div> cosAB=-0.5,</div><div> cosAC=0.0,</div><div> cosBC=0.0,</div></div><div><br></div><div>but I have an error as below:</div><div><br></div><div><div> task # 1</div><div> from input : error # 1</div><div> do not specify both celldm and a,b,c!</div></div><div><br></div><div>This is while I have not used celldm. Is anything wrong with the input file?</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Wed, May 25, 2016 at 3:38 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@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">Or, what other quantities or namelists should be used?</div><div class="gmail_extra"><span><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br></span><div><div><div class="gmail_quote">On Wed, May 25, 2016 at 3:32 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@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">Could you please tell me how?<div><br></div><div>For example for a 2*2 super cell of 2D-mos2 I have:</div><div><br></div><div><div> ibrav = 0,</div><div> celldm(1) = 5.9735,</div></div><div><br></div><div><div>CELL_PARAMETERS (alat= 5.97350000)</div><div> 2.00 0.00 0.00</div><div> -1.00 1.73 0.00</div><div> 0.00 0.00 5.00</div></div><div><br></div><div>,but I wanna use ibrav=4.</div><div><br></div><div>How these parameters should be changed?</div></div><div class="gmail_extra"><span><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br></span><div><div><div class="gmail_quote">On Wed, May 25, 2016 at 3:22 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@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">it is<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@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><div dir="ltr">Dear experts,<div><br></div><div>Is it possible to make a super cell without setting ibrav=0 ?<br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
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