Dear Stefano,<br><br>Sorry.  I sent <span id="result_box" class="short_text"><span style="background-color: rgb(235, 239, 249);" title="eu enviei o arquivo de entrada incorreto" onmouseover="this.style.backgroundColor=&#39;#ebeff9&#39;" onmouseout="this.style.backgroundColor=&#39;#fff&#39;">the wrong input file. </span></span><span id="result_box" class="short_text"><span style="" title="">The outputs correspond to the file below.<br>
<br></span></span>Best regards,<br>André Luis Martinotto<br><br>Andre Martinotto<br>Email: almartinotto at <a href="http://gmail.com/" target="_blank">gmail.com</a><br>Computing Department<br>
Universidade de Caxias do Sul<br>Caxias do Sul - RS, Brazil<br><span id="result_box" class="short_text"><span style="background-color: rgb(235, 239, 249);" title="eu enviei o arquivo de entrada incorreto" onmouseover="this.style.backgroundColor=&#39;#ebeff9&#39;" onmouseout="this.style.backgroundColor=&#39;#fff&#39;"><br>
&amp;CONTROL<br>                       title = CoSb3 ,<br>                 calculation = &#39;vc-relax&#39;,<br>                restart_mode = &#39;restart&#39;,<br>                  wf_collect = .true. ,<br>                      outdir = &#39;/dados/almartin/est2_a&#39; ,<br>
                      wfcdir = &#39;/dados/almartin/est2_a&#39; ,<br>                  pseudo_dir = &#39;/home/u/almartin/cosb3/pseudo&#39; ,<br>                      prefix = &#39;est1&#39; ,<br>               etot_conv_thr = 1.0D-4 ,<br>
               forc_conv_thr = 1.0D-3 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true.<br> /<br> &amp;SYSTEM<br>                       ibrav = 1,<br>                           A = 8.5012 ,<br>
                         nat = 32,<br>                        ntyp = 2,<br>                     ecutwfc = 30. ,<br>                     ecutrho = 300 ,<br>                     input_dft = &#39;PBE&#39; ,<br>                 occupations = &#39;smearing&#39; ,<br>
                     degauss = 0.01 ,<br>                    smearing = &#39;marzari-vanderbilt&#39; ,<br> /<br> &amp;ELECTRONS<br>                    conv_thr = 1.0D-9 ,<br>                 startingpot = &#39;atomic&#39; ,<br>
                 startingwfc = &#39;atomic&#39; ,<br>                 mixing_mode = &#39;plain&#39; ,<br>                 mixing_beta = 0.7D0 ,<br>             diagonalization = &#39;david&#39; ,<br> /<br> &amp;IONS<br>                ion_dynamics = &#39;bfgs&#39; ,<br>
               ion_positions = &#39;default&#39; ,<br> /<br> &amp;CELL<br>               cell_dynamics = &#39;bfgs&#39; ,<br>                       press = 0.D0 ,<br>              press_conv_thr = 0.2D0 ,<br>                 cell_factor = 1.5D0 ,<br>
 /<br>ATOMIC_SPECIES<br>   Co   58.93300  Co.pbe-nd-rrkjus.UPF<br>   Sb  121.76000  Sb.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS crystal<br>Co      0.25    0.25    0.25    1 1 1<br>Co      0.75    0.75    0.25    1 1 1<br>Co      0.75    0.25    0.75    1 1 1<br>
Co      0.25    0.75    0.75    1 1 1<br>Co      0.75    0.75    0.75    1 1 1<br>Co      0.25    0.25    0.75    1 1 1<br>Co      0.25    0.75    0.25    1 1 1<br>Co      0.75    0.25    0.25    1 1 1<br>Sb      0       0.6646  0.8421  1 1 1<br>
Sb      0       0.3354  0.8421  1 1 1<br>Sb      0       0.6646  0.1579  1 1 1<br>Sb      0       0.3354  0.1579  1 1 1<br>Sb      0.8421  0       0.6646  1 1 1<br>Sb      0.6646  0.8421  0       1 1 1<br>Sb      0.8421  0       0.3354  1 1 1<br>
Sb      0.3354  0.8421  0       1 1 1<br>Sb      0.1579  0       0.6646  1 1 1<br>Sb      0.6646  0.1579  0       1 1 1<br>Sb      0.1579  0       0.3354  1 1 1<br>Sb      0.  0.  0.       0 0 0<br>Sb      0.5     0.1646  0.3421  1 1 1<br>
Sb      0.5     0.8354  0.3421  1 1 1<br>Sb      0.5     0.1646  0.6579  1 1 1<br>Sb      0.5     0.8354  0.6579  1 1 1<br>Sb      0.3421  0.5     0.1646  1 1 1<br>Sb      0.1646  0.3421  0.5     1 1 1<br>Sb      0.3421  0.5     0.8354  1 1 1<br>
Sb      0.8354  0.3421  0.5     1 1 1<br>Sb      0.6579  0.5     0.1646  1 1 1<br>Sb      0.1646  0.6579  0.5     1 1 1<br>Sb      0.6579  0.5     0.8354  1 1 1<br>Sb      0.5  0.5  0.5     0 0 0<br>K_POINTS automatic<br>
  8 8 8 0 0 0<br></span></span><br><br><br><div class="gmail_quote">On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli <span dir="ltr">&lt;<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>&gt;</span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">you ARE NOT making a vc-relaxation unless you specify calculation=&#39;vc-relax&#39;<br>
<font color="#888888">stefano<br>
</font><div><div></div><div class="h5"><br>
Andre Martinotto wrote:<br>
&gt; Dear all,<br>
&gt;<br>
&gt; I&#39;m trying to make a vc-relax optimization of a structure with vacancies,<br>
&gt; but I&#39;m having some problems for convergence. I have a problem with forces<br>
&gt; convergence. Below the input file as are the force and stress results.<br>
&gt;<br>
&gt; Someone would have some suggestion to solve this problem?<br>
&gt;<br>
&gt; Thanks!<br>
&gt;<br>
&gt; Best regards,<br>
&gt; André Luis Martinotto<br>
&gt;<br>
&gt; Andre Martinotto<br>
&gt; Email: almartinotto at <a href="http://gmail.com" target="_blank">gmail.com</a><br>
&gt; Computing Department<br>
&gt; Universidade de Caxias do Sul<br>
&gt; Caxias do Sul - RS, Brazil<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt; /------------------------------------- input file<br>
&gt; ---------------------------------------/<br>
&gt;  &amp;CONTROL<br>
&gt;                        title = CoSb3 ,<br>
&gt;                  calculation = &#39;relax&#39;,<br>
&gt;                 restart_mode = &#39;restart&#39;,<br>
&gt;                   wf_collect = .true. ,<br>
&gt;                       outdir = &#39;/dados/almartin/est2_a&#39; ,<br>
&gt;                       wfcdir = &#39;/dados/almartin/est2_a&#39; ,<br>
&gt;                   pseudo_dir = &#39;/home/u/almartin/cosb3/pseudo&#39; ,<br>
&gt;                       prefix = &#39;est1&#39; ,<br>
&gt;                etot_conv_thr = 1.0D-4 ,<br>
&gt;                forc_conv_thr = 1.0D-3 ,<br>
&gt;                      tstress = .true. ,<br>
&gt;                      tprnfor = .true.<br>
&gt;  /<br>
&gt;  &amp;SYSTEM<br>
&gt;                        ibrav = 1,<br>
&gt;                            A = 8.5012 ,<br>
&gt;                          nat = 32,<br>
&gt;                         ntyp = 2,<br>
&gt;                      ecutwfc = 30. ,<br>
&gt;                      ecutrho = 300 ,<br>
&gt;                      input_dft = &#39;PBE&#39; ,<br>
&gt;                  occupations = &#39;smearing&#39; ,<br>
&gt;                      degauss = 0.01 ,<br>
&gt;                     smearing = &#39;marzari-vanderbilt&#39; ,<br>
&gt;  /<br>
&gt;  &amp;ELECTRONS<br>
&gt;                     conv_thr = 1.0D-9 ,<br>
&gt;                  startingpot = &#39;atomic&#39; ,<br>
&gt;                  startingwfc = &#39;atomic&#39; ,<br>
&gt;                  mixing_mode = &#39;plain&#39; ,<br>
&gt;                  mixing_beta = 0.7D0 ,<br>
&gt;              diagonalization = &#39;david&#39; ,<br>
&gt;  /<br>
&gt;  &amp;IONS<br>
&gt;                 ion_dynamics = &#39;bfgs&#39; ,<br>
&gt;                ion_positions = &#39;default&#39; ,<br>
&gt;  /<br>
&gt; &amp;CELL<br>
&gt;                cell_dynamics = &#39;bfgs&#39; ,<br>
&gt;                        press = 0.D0 ,<br>
&gt;               press_conv_thr = 0.2D0 ,<br>
&gt;                  cell_factor = 1.5D0 ,<br>
&gt;  /<br>
&gt; ATOMIC_SPECIES<br>
&gt;    Co   58.93300  Co.pbe-nd-rrkjus.UPF<br>
&gt;    Sb  121.76000  Sb.pbe-rrkjus.UPF<br>
&gt; ATOMIC_POSITIONS crystal<br>
&gt; Co      0.25    0.25    0.25    1 1 1<br>
&gt; Co      0.75    0.75    0.25    1 1 1<br>
&gt; Co      0.75    0.25    0.75    1 1 1<br>
&gt; Co      0.25    0.75    0.75    1 1 1<br>
&gt; Co      0.75    0.75    0.75    1 1 1<br>
&gt; Co      0.25    0.25    0.75    1 1 1<br>
&gt; Co      0.25    0.75    0.25    1 1 1<br>
&gt; Co      0.75    0.25    0.25    1 1 1<br>
&gt; Sb      0       0.6646  0.8421  1 1 1<br>
&gt; Sb      0       0.3354  0.8421  1 1 1<br>
&gt; Sb      0       0.6646  0.1579  1 1 1<br>
&gt; Sb      0       0.3354  0.1579  1 1 1<br>
&gt; Sb      0.8421  0       0.6646  1 1 1<br>
&gt; Sb      0.6646  0.8421  0       1 1 1<br>
&gt; Sb      0.8421  0       0.3354  1 1 1<br>
&gt; Sb      0.3354  0.8421  0       1 1 1<br>
&gt; Sb      0.1579  0       0.6646  1 1 1<br>
&gt; Sb      0.6646  0.1579  0       1 1 1<br>
&gt; Sb      0.1579  0       0.3354  1 1 1<br>
&gt; Sb      0.  0.  0.           0 0 0<br>
&gt; Sb      0.5     0.1646  0.3421  1 1 1<br>
&gt; Sb      0.5     0.8354  0.3421  1 1 1<br>
&gt; Sb      0.5     0.1646  0.6579  1 1 1<br>
&gt; Sb      0.5     0.8354  0.6579  1 1 1<br>
&gt; Sb      0.3421  0.5     0.1646  1 1 1<br>
&gt; Sb      0.1646  0.3421  0.5     1 1 1<br>
&gt; Sb      0.3421  0.5     0.8354  1 1 1<br>
&gt; Sb      0.8354  0.3421  0.5     1 1 1<br>
&gt; Sb      0.6579  0.5     0.1646  1 1 1<br>
&gt; Sb      0.1646  0.6579  0.5     1 1 1<br>
&gt; Sb      0.6579  0.5     0.8354  1 1 1<br>
&gt; Sb      0.5  0.5  0.5         0 0 0<br>
&gt; K_POINTS automatic<br>
&gt;   8 8 8 0 0 0<br>
&gt;<br>
&gt; /------------------------------------- stress results<br>
&gt; --------------------------------------/<br>
&gt;<br>
&gt;     entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.77<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 9.48<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 11.91<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 4.78<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -6.89<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -2.65<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 1.31<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 5.44<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 2.47<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -2.82<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -1.30<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.08<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.71<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 1.11<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.70<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.16<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -0.77<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -1.30<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -1.45<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -1.23<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -0.56<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.39<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 1.24<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 1.92<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 2.18<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 2.16<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 1.82<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 1.35<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.75<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; 0.30<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -0.03<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -0.37<br>
&gt;      entering subroutine stress ...<br>
&gt;           total   stress  (Ry/bohr**3)                   (kbar)     P=<br>
&gt; -0.72<br>
&gt;<br>
&gt; /------------------------------------- force results<br>
&gt; --------------------------------------/<br>
&gt;<br>
&gt;      Total force =     0.072779     Total SCF correction =     0.000066<br>
&gt;      Total force =     0.053372     Total SCF correction =     0.000053<br>
&gt;      Total force =     0.044120     Total SCF correction =     0.000023<br>
&gt;      Total force =     0.045980     Total SCF correction =     0.000024<br>
&gt;      Total force =     0.049875     Total SCF correction =     0.000027<br>
&gt;      Total force =     0.043061     Total SCF correction =     0.000055<br>
&gt;      Total force =     0.033627     Total SCF correction =     0.000027<br>
&gt;      Total force =     0.024939     Total SCF correction =     0.000032<br>
&gt;      Total force =     0.022018     Total SCF correction =     0.000009<br>
&gt;      Total force =     0.015573     Total SCF correction =     0.000049<br>
&gt;      Total force =     0.013346     Total SCF correction =     0.000039<br>
&gt;      Total force =     0.010870     Total SCF correction =     0.000017<br>
&gt;      Total force =     0.010344     Total SCF correction =     0.000031<br>
&gt;      Total force =     0.016943     Total SCF correction =     0.000021<br>
&gt;      Total force =     0.015429     Total SCF correction =     0.000031<br>
&gt;      Total force =     0.013450     Total SCF correction =     0.000013<br>
&gt;      Total force =     0.015799     Total SCF correction =     0.000010<br>
&gt;      Total force =     0.023243     Total SCF correction =     0.000032<br>
&gt;      Total force =     0.028594     Total SCF correction =     0.000015<br>
&gt;      Total force =     0.038065     Total SCF correction =     0.000030<br>
&gt;      Total force =     0.044262     Total SCF correction =     0.000073<br>
&gt;      Total force =     0.048789     Total SCF correction =     0.000054<br>
&gt;      Total force =     0.053071     Total SCF correction =     0.000047<br>
&gt;      Total force =     0.057755     Total SCF correction =     0.000030<br>
&gt;      Total force =     0.061205     Total SCF correction =     0.000057<br>
&gt;      Total force =     0.063732     Total SCF correction =     0.000055<br>
&gt;      Total force =     0.065333     Total SCF correction =     0.000069<br>
&gt;      Total force =     0.067697     Total SCF correction =     0.000029<br>
&gt;      Total force =     0.071297     Total SCF correction =     0.000042<br>
&gt;      Total force =     0.075401     Total SCF correction =     0.000020<br>
&gt;      Total force =     0.080403     Total SCF correction =     0.000064<br>
&gt;      Total force =     0.086012     Total SCF correction =     0.000030<br>
&gt;      Total force =     0.091511     Total SCF correction =     0.000033<br>
&gt;<br>
&gt;<br>
</div></div>&gt; ------------------------------------------------------------------------<br>
<div><div></div><div class="h5">&gt;<br>
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