<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_1_1421648111660_2796"><font id="yui_3_16_0_1_1421648111660_6285" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">Dear QE users,</font></div><div id="yui_3_16_0_1_1421648111660_2972" dir="ltr"><font face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif"><br></font></div>
<div id="yui_3_16_0_1_1421648111660_3689" style="" class=""><font id="yui_3_16_0_1_1421648111660_6277" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">I am trying to optimize alanate structure so after finding
experimental cell parameters reported in some papers, I've used this
values for a scf calculation and the total force was large. so
I did vc-relax but the forces doesn't convergence and after doing all
the 50 step there is an error</font></div>
<div id="yui_3_16_0_1_1421648111660_3556" style="" class=""><font face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif"><a href="" style="" class="" name="yui_3_16_0_1_1421648111660_3226"></a><br style="" class=""></font>
</div>
<div id="yui_3_16_0_1_1421648111660_3555" style="" class=""><font id="yui_3_16_0_1_1421648111660_6276" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif"><a href="" style="" class="" name="yui_3_16_0_1_1421648111660_3223"></a>Error in routine
ggen (124238):<br style="" class=""> too many g-vectors<br style="" class=""> <br style="" class="">
stopping ...</font></div>
<pre id="yui_3_16_0_1_1421648111660_3557" class="" style="margin-bottom: 0.2in"><font id="yui_3_16_0_1_1421648111660_6275" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">I changed atomic positions and celldm to the numbers reported in another paper (which of course wasn't so much different), changed cell_dofree from 'ALL' to 'xyz' and changed number of steps to 100 and mixing_beta from 0.7 to 0.4 and I wonder why it is so!? force convergence threshold is default (10-3) but it didn't get close to it at all .</font></pre><pre id="yui_3_16_0_1_1421648111660_3005" style="" class=""><font id="yui_3_16_0_1_1421648111660_6273" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif"> Total force = 13.871671 Total SCF correction = 0.000894<br style="" class=""> Total force = 0.197519 Total SCF correction = 0.000740<br style="" class=""> Total force = 0.157196 Total SCF correction = 0.000621<br style="" class=""> Total force = 0.115999 Total SCF correction = 0.000573<br style="" class=""> Total force = 0.053391 Total SCF correction = 0.000327<br style="" class=""> Total force = 0.040797 Total SCF correction = 0.000163<br style="" class=""> Total force = 0.032710 Total SCF correction = 0.000225<br style="" class=""> Total force = 0.029627 Total SCF correction = 0.000465<br style="" class=""> Total force = 0.033331 Total SCF correction = 0.000301<br style="" class=""> Total force = 0.035811 Total SCF correction = 0.000336<br style="" class=""> Total force = 0.030198 Total SCF correction = 0.000162<br style="" class=""> Total force = 0.022481 Total SCF correction = 0.000325<br style="" class=""> Total force = 0.021899 Total SCF correction = 0.000137<br style="" class=""> Total force = 0.022532 Total SCF correction = 0.000145<br style="" class=""> Total force = 0.023763 Total SCF correction = 0.000080<br style="" class=""> Total force = 0.025062 Total SCF correction = 0.000313<br style="" class=""> Total force = 0.027075 Total SCF correction = 0.000213<br style="" class=""> Total force = 0.032028 Total SCF correction = 0.000199<br style="" class=""> Total force = 0.042803 Total SCF correction = 0.000254<br style="" class=""> Total force = 0.058438 Total SCF correction = 0.000924<br style="" class=""> Total force = 0.062056 Total SCF correction = 0.000269<br style="" class=""> Total force = 0.063618 Total SCF correction = 0.000518<br style="" class=""> Total force = 0.063175 Total SCF correction = 0.000544<br style="" class=""> Total force = 0.073902 Total SCF correction = 0.000205<br style="" class=""> Total force = 0.058493 Total SCF correction = 0.000251<br style="" class=""> Total force = 0.052185 Total SCF correction = 0.000145<br style="" class=""> Total force = 0.045162 Total SCF correction = 0.000246<br style="" class=""> Total force = 0.046682 Total SCF correction = 0.000544<br style="" class=""> Total force = 0.046137 Total SCF correction = 0.000237<br style="" class=""> Total force = 0.045776 Total SCF correction = 0.000171<br style="" class=""> Total force = 0.047833 Total SCF correction = 0.000445<br style="" class=""> Total force = 0.047631 Total SCF correction = 0.000568<br style="" class=""> Total force = 0.043484 Total SCF correction = 0.000084<br style="" class=""> Total force = 0.037547 Total SCF correction = 0.000079<br style="" class=""> Total force = 0.035930 Total SCF correction = 0.000198<br style="" class=""> Total force = 0.037417 Total SCF correction = 0.000071<br style="" class=""> Total force = 0.039621 Total SCF correction = 0.000122<br style="" class=""> Total force = 0.041066 Total SCF correction = 0.000270<br style="" class=""> Total force = 0.040720 Total SCF correction = 0.000494<br style="" class=""> Total force = 0.037947 Total SCF correction = 0.000380<br style="" class=""> Total force = 0.036433 Total SCF correction = 0.000483<br style="" class=""> Total force = 0.037235 Total SCF correction = 0.000273<br style="" class=""> Total force = 0.039574 Total SCF correction = 0.000137<br style="" class=""> Total force = 0.042889 Total SCF correction = 0.000314<br style="" class=""> Total force = 0.044080 Total SCF correction = 0.000545<br style="" class=""> Total force = 0.044996 Total SCF correction = 0.000725<br style="" class=""> Total force = 0.047969 Total SCF correction = 0.000268<br style="" class=""> Total force = 0.054774 Total SCF correction = 0.000719<br style="" class=""> Total force = 0.063602 Total SCF correction = 0.000861<br style="" class=""> Total force = 0.074294 Total SCF correction = 0.001115<br style="" class=""> Total force = 0.089046 Total SCF correction = 0.000614<br style="" class=""> Total force = 0.126567 Total SCF correction = 0.000428<br style="" class=""> Total force = 0.087063 Total SCF correction = 0.000251<br style="" class=""> Total force = 0.060772 Total SCF correction = 0.000359<br style="" class=""> Total force = 0.061800 Total SCF correction = 0.000717<br style="" class=""> Total force = 0.066324 Total SCF correction = 0.000865<br style="" class=""> Total force = 0.067172 Total SCF correction = 0.000806<br style="" class=""> Total force = 0.049104 Total SCF correction = 0.000336<br style="" class=""> Total force = 0.045172 Total SCF correction = 0.000227<br style="" class=""> Total force = 0.042539 Total SCF correction = 0.000168<br style="" class=""> Total force = 0.038010 Total SCF correction = 0.000382<br style="" class=""> Total force = 0.031380 Total SCF correction = 0.000569<br style="" class=""> Total force = 0.025136 Total SCF correction = 0.000272<br style="" class=""> Total force = 0.025415 Total SCF correction = 0.000269<br style="" class=""> Total force = 0.024962 Total SCF correction = 0.000336<br style="" class=""> Total force = 0.026042 Total SCF correction = 0.000358<br style="" class=""> Total force = 0.028929 Total SCF correction = 0.000430<br style="" class=""> </font></pre><div id="yui_3_16_0_1_1421648111660_3754" class="" style="margin-bottom: 0in"><font style="" class="" id="yui_3_16_0_1_1421648111660_6278" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">Although the total force is much less
than the start point, the structure get worst and there is connection
between two potassium atoms, which is nonsense here. and </font><font id="yui_3_16_0_1_1421648111660_6278" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif"><font style="" class="" id="yui_3_16_0_1_1421648111660_6278" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">Too many g-vectors?! </font> I don't know why
and where these errors come from! <br></font></div>
<div id="yui_3_16_0_1_1421648111660_3755" class="" style="margin-bottom: 0in"><font id="yui_3_16_0_1_1421648111660_5779" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">I have attached both input and output
file.</font></div><font id="yui_3_16_0_1_1421648111660_6279" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">
Thanks in advance.<br></font><pre id="yui_3_16_0_1_1421648111660_3005" style="" class=""><font id="yui_3_16_0_1_1421648111660_6280" face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif">Best regards,<br>Samira Adimi<br><br><font id="yui_3_16_0_1_1421648111660_3961" size="2">P.S: Sorry for my bad english</font><br></font></pre><div style="" class="" dir="ltr" id="yui_3_16_0_1_1421648111660_2796"><font face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif"><br style="" class=""></font></div></div></body></html>