<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">why don't you let it be?<div>the calculated pressure is exceedingly small ..</div><div>SB</div><div><br><div><div>On May 6, 2009, at 8:23 AM, ali kazempoor wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br>Dear All<br>I want to study an O vacancy in 2*2*3 supercell for TiO2. I use from vc-relax to optimize the lattice constant either with atomic relaxation. But from one week ago, the pressure evolved around 0.00 and dident go to zero .for example<br> (kbar) P= 0.07<br> (kbar) P= -0.45<br> (kbar) P= -0.23<br> (kbar) P= -0.25<br> (kbar) P= -0.34<br> (kbar) P= -0.40<br> (kbar) P= -0.36<br> (kbar) P= -0.14<br> (kbar) P= -0.57<br> (kbar) P= -0.41<br> (kbar) P= -0.45<br> (kbar) P= -0.83<br> (kbar) P= -0.45<br> (kbar) P= -0.37<br> (kbar) P= -1.58<br> (kbar) P= -1.00<br> (kbar) P= -0.71<br> (kbar) P= -0.73<br> (kbar) P= -0.61<br> (kbar) P= -0.58<br> (kbar) P= -0.39<br> (kbar) P= -0.89<br> (kbar) P= -0.58<br> (kbar) P= -0.33<br> (kbar) P= -0.37<br> (kbar) P= 0.59<br> (kbar) P= -0.42<br> (kbar) P= -0.61<br> (kbar) P= -1.22<br> (kbar) P= -1.68<br> (kbar) P= -0.23<br> (kbar) P= -0.20<br> (kbar) P= -0.17<br> (kbar) P= -0.39<br> (kbar) P= -0.29<br> (kbar) P= -0.76<br> (kbar) P= -0.30<br> (kbar) P= -0.24<br>what can I do for this problem?<br>Here is input file:<br><br><br><br> &control<br> calculation = 'vc-relax'<br> restart_mode='restart',<br> prefix='rutile-71atom'<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = './',<br> outdir='/ptmp/javad/scratch/'<br><span class="Apple-tab-span" style="white-space:pre"> </span>nstep=1000,<br><span class="Apple-tab-span" style="white-space:pre"> </span>dt=100,<br> /<br> &system<br> ibrav= 6 , celldm(1) =17.36,celldm(3)=0.9663585, nat= 71, ntyp= 2,<br> ecutwfc =35.0,ecutrho=400<br> /<br> &electrons<br> diagonalization=''<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-4<br>/<br> &IONS<br> /<br> &CELL<br>cell_dynamics = 'damp-w',<br>press=00.0<span class="Apple-tab-span" style="white-space:pre"> </span><br> /<br>ATOMIC_SPECIES<br>Ti 43.0 Ti.pz-sp-van.UPF<br>O 16.0 O.pz-van_ak.UPF<br>ATOMIC_POSITIONS crystal<br>Ti 0.00000000 0.00000000 0.00000000<br>Ti 0.50000000 0.00000000 0.00000000<br>Ti 0.00000000 0.50000000 0.00000000<br>Ti 0.50000000 0.50000000 0.00000000<br>Ti 0.00000000 0.00000000 0.33333333<br>Ti 0.50000000 0.00000000 0.33333333<br>Ti 0.00000000 0.50000000 0.33333333<br>Ti 0.50000000 0.50000000 0.33333333<br>Ti 0.00000000 0.00000000 0.66666667<br>Ti 0.50000000 0.00000000 0.66666667<br>Ti 0.00000000 0.50000000 0.66666667<br>Ti 0.50000000 0.50000000 0.66666667<br>Ti 0.25000000 0.25000000 0.16666667<br>Ti 0.75000000 0.25000000 0.16666667<br>Ti 0.25000000 0.75000000 0.16666667<br>Ti 0.75000000 0.75000000 0.16666667<br>Ti 0.25000000 0.25000000 0.50000000<br>Ti 0.75000000 0.25000000 0.50000000<br>Ti 0.25000000 0.75000000 0.50000000<br>Ti 0.75000000 0.75000000 0.50000000<br>Ti 0.25000000 0.25000000 0.83333333<br>Ti 0.75000000 0.25000000 0.83333333<br>Ti 0.25000000 0.75000000 0.83333333<br>Ti 0.75000000 0.75000000 0.83333333<br>O 0.65265000 0.15265000 0.00000000<br>O 0.15265000 0.65265000 0.00000000<br>O 0.65265000 0.65265000 0.00000000<br>O 0.15265000 0.15265000 0.33333333<br>O 0.65265000 0.15265000 0.33333333<br>O 0.15265000 0.65265000 0.33333333<br>O 0.65265000 0.65265000 0.33333333<br>O 0.15265000 0.15265000 0.66666667<br>O 0.65265000 0.15265000 0.66666667<br>O 0.15265000 0.65265000 0.66666667<br>O 0.65265000 0.65265000 0.66666667<br>O 0.34735000 0.34735000 0.00000000<br>O 0.84735000 0.34735000 0.00000000<br>O 0.34735000 0.84735000 0.00000000<br>O 0.84735000 0.84735000 0.00000000<br>O 0.34735000 0.34735000 0.33333333<br>O 0.84735000 0.34735000 0.33333333<br>O 0.34735000 0.84735000 0.33333333<br>O 0.84735000 0.84735000 0.33333333<br>O 0.34735000 0.34735000 0.66666667<br>O 0.84735000 0.34735000 0.66666667<br>O 0.34735000 0.84735000 0.66666667<br>O 0.84735000 0.84735000 0.66666667<br>O 0.40265000 0.09735000 0.16666667<br>O 0.90265000 0.09735000 0.16666667<br>O 0.40265000 0.59735000 0.16666667<br>O 0.90265000 0.59735000 0.16666667<br>O 0.40265000 0.09735000 0.50000000<br>O 0.90265000 0.09735000 0.50000000<br>O 0.40265000 0.59735000 0.50000000<br>O 0.90265000 0.59735000 0.50000000<br>O 0.40265000 0.09735000 0.83333333<br>O 0.90265000 0.09735000 0.83333333<br>O 0.40265000 0.59735000 0.83333333<br>O 0.90265000 0.59735000 0.83333333<br>O 0.09735000 0.40265000 0.16666667<br>O 0.59735000 0.40265000 0.16666667<br>O 0.09735000 0.90265000 0.16666667<br>O 0.59735000 0.90265000 0.16666667<br>O 0.09735000 0.40265000 0.50000000<br>O 0.59735000 0.40265000 0.50000000<br>O 0.09735000 0.90265000 0.50000000<br>O 0.59735000 0.90265000 0.50000000<br>O 0.09735000 0.40265000 0.83333333<br>O 0.59735000 0.40265000 0.83333333<br>O 0.09735000 0.90265000 0.83333333<br>O 0.59735000 0.90265000 0.83333333<br>K_POINTS automatic<br> 3 3 2 1 1 1 <br> thanks alot<br>Ali Kazempour,Isfahan University of Technology<br><br><br><br><br><br><br><br><br><br><br><br><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>