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Dear all,<div><br></div><div>I have relaxed my 60 Carbon atom system using four k points . everything went ok but i could not understand the final steps of the calculation. I have reached a total force of <span class="Apple-style-span" style="font-family: 'Courier New'; font-size: 14px; line-height: 16px; ">0.002024 and a pressure of 0.00 and then teh final positions of the atoms and unit cell were printed. After that a scf calculation started running but with old coordinates where the total force is 0.03 (Of course I will do an scf calculation later with higher points)! I didnt quite understand this final step. i will post the related output for you:</span></div><div><span class="Apple-style-span" style="font-family: 'Courier New'; font-size: 14px; line-height: 16px; "><br></span></div><div><span class="Apple-style-span" style="font-family: 'Courier New'; font-size: 14px; line-height: 16px; "><p class="MsoPlainText"><span style="font-family:"Courier New"">convergence has
been achieved in<span>   </span>7 iterations<br>
<br>
<span>     </span>Forces acting on atoms
(Ry/au):<br>
<br>
<span>     </span>atom<span>   </span>1 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00023166<span>   </span>-0.00022854<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>2 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00009534<span>   </span>-0.00027625<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>3 type<span> 
</span>1<span>   </span>force =<span>     </span>0.00003632<span>   </span>-0.00007034<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>4 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00007340<span>   </span>-0.00041637<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>5 type<span> 
</span>1<span>   </span>force =<span>     </span>0.00042431<span>   </span>-0.00021307<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>6 type<span> 
</span>1<span>   </span>force =<span>     </span>0.00018754<span>   </span>-0.00011456<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>7 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00013707<span>   </span>-0.00022276<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>8 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00003971<span>   </span>-0.00020683<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>9 type<span> 
</span>1<span>   </span>force =<span>     </span>0.00010279<span>   </span>-0.00012422<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>10 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00039366<span>   </span>-0.00010300<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>11 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00005799<span>   </span>-0.00015878<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>12 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00002702<span>    </span>0.00003237<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>13 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00007204<span>   </span>-0.00008913<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>14 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00017616<span>    </span>0.00003631<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>15 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00014275<span>    </span>0.00000748<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>16 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00007827<span>   </span>-0.00009404<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>17 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00023149<span>    </span>0.00016841<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>18 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00007341<span>    </span>0.00022488<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>19 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00001971<span>    </span>0.00011783<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>20 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00008179<span>    </span>0.00033161<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>21 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00000977<span>    </span>0.00022661<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>22 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00012017<span>    </span>0.00013798<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>23 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00006171<span>    </span>0.00037856<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>24 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00011989<span>    </span>0.00032499<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>25 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00016956<span>    </span>0.00023528<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>26 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00017283<span>    </span>0.00017027<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>27 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00015045<span>    </span>0.00031582<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>28 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00009814<span>    </span>0.00021713<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>29 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00009981<span>    </span>0.00035732<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>30 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00018150<span>    </span>0.00026185<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>31 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00021448<span>    </span>0.00030953<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>32 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00008300<span>    </span>0.00012988<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>33 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00013930<span>    </span>0.00045118<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>34 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00002760<span>    </span>0.00003752<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>35 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00002660<span>    </span>0.00029332<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>36 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00017202<span>    </span>0.00004516<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>37 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00008425<span>    </span>0.00025324<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>38 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00001440<span>    </span>0.00016061<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>39 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00002197<span>    </span>0.00019880<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>40 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00000585<span>    </span>0.00014696<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>41 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00000235<span>    </span>0.00018258<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>42 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00002749<span>   </span>-0.00002578 <span>   </span>0.00000000<br>
<span>     </span>atom<span> 
</span>43 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00007404<span>    </span>0.00000508<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>44 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00018007<span>   </span>-0.00012389<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>45 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00005834<span>    </span>0.00007620<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>46 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00012551<span>    </span>0.00000512<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>47 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00017256<span>   </span>-0.00003766<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>48 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00004018<span>   </span>-0.00020654<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>49 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00000882<span>  </span><span> </span>-0.00014507<span>   
</span>0.00000000<br>
<span>     </span>atom<span> 
</span>50 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00005372<span>   </span>-0.00033296<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>51 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00011833<span>   </span>-0.00019327<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>52 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00000983<span>   </span>-0.00023736<span>    </span>0.00000000<br>
<span>    </span><span> </span>atom<span>  </span>53
type<span>  </span>1<span>  
</span>force =<span>    </span>-0.00006016<span>   </span>-0.00032603<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>54 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00012524<span>   </span>-0.00036276<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>55 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00013815<span>   </span>-0.00016926<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>56 type<span>  </span>1<span>   </span>force =<span>   
</span><span> </span>0.00008094<span>   </span>-0.00034827<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>57 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00004248<span>   </span>-0.00026122<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>58 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00014510<span>   </span>-0.00027006<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>59 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00010882<span>   </span>-0.00020553<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>60 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00014590<span>   </span>-0.00027631<span>    </span>0.00000000<br>
<br>
<span>     </span>Total force =<span>     </span>0.002024<span>     </span>Total SCF correction =<span>     </span>0.000078<br>
<br>
<br>
<span>     </span>entering subroutine stress ...<br>
<br>
<span>          </span>total<span>   </span>stress<span> 
</span>(Ry/bohr**3)<span>                   </span>(kbar)<span>     </span>P=<span>   
</span>0.00<br>
<span>   </span>0.00000014<span>   </span>0.00000012<span>  
</span>0.00000000<span>          </span>0.02<span>      </span>0.02<span>     
</span>0.00<br>
<span>   </span>0.00000012<span>  </span>-0.00000031<span>  
</span>0.00000000<span>          </span>0.02<span>     </span>-0.05<span>     
</span>0.00<br>
<span>   </span>0.00000000<span>   </span>0.00000000<span>  
</span>0.00000009<span>          </span>0.00<span>      </span>0.00<span>     
</span>0.01<br>
<br>
<br>
<span>     </span>bfgs converged in<span>  </span>15 scf cycles and<span>  </span>14 bfgs steps<br>
<span>     </span>(criteria: energy < 0.10E-03,
force < 0.10E-02, cell < 0.50E+00)<br>
<br>
<span>     </span>End of BFGS Geometry
Optimization<br>
<br>
<span>     </span>Final enthalpy =<span>    </span>-676.9794620807 Ry<br>
Begin final coordinates<br>
<span>     </span>new unit-cell volume =<span>   </span>5168.18192 a.u.^3 (<span>   </span>765.84554 Ang^3 )<br>
<br>
CELL_PARAMETERS (alat=<span>  </span>1.88972599)<br>
<span>  </span>23.648229443<span>   </span>0.000425529<span>  
</span>0.000000000<br>
<span>  </span>-0.000095218<span>   </span>6.384489590<span>  
</span>0.000000000<br>
<span>   </span>0.000000000<span>   </span>0.000000000<span>  
</span>5.072434769<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
C<span>      </span>-11.136635697<span>  </span>-3.462306145<span>  
</span>0.000000000<br>
C<span>      </span>-10.478248630<span>  </span>-1.147614255<span>  
</span>0.000000000<br>
C<span>      </span>-11.831433427<span>  </span>-6.994032994<span>  
</span>0.000000000<br>
C<span>      </span>-11.831426674<span>  </span>-5.638563353<span>  
</span>0.000000000<br>
C<span>      </span>-10.751387047<span>  </span>-4.799215722<span>  
</span>0.000000000<br>
C<span>      </span>-10.160334791<span>  </span>-2.499053350 <span>  </span>0.000000000<br>
C<span>       </span>-8.820668361<span>  </span>-2.960993563<span>  
</span>0.000000000<br>
C<span>       </span>-8.043295525<span>  </span>-0.710539223<span>  
</span>0.000000000<br>
C<span>       </span>-9.363023219<span>  </span>-6.653337450<span>  
</span>0.000000000<br>
C<span>       </span>-9.511314668<span>  </span>-5.268108139<span>  
</span>0.000000000<br>
C<span>       </span>-8.497854102<span>  </span>-4.325198994<span>  
</span>0.000000000<br>
C<span>       </span>-7.761245789<span>  </span>-2.065281692<span>  
</span>0.000000000<br>
C<span>       </span>-6.442142553<span>  </span>-2.516348715<span>  
</span>0.000000000<br>
C<span>       </span>-5.685573272<span>  </span>-0.238451645<span>  
</span>0.000000000<br>
C<span>       </span>-6.989896238<span>  </span>-6.169999771<span>  
</span>0.000000000<br>
C<span>       </span>-7.207798311<span>  </span>-4.786862653<span>  
</span>0.000000000<br>
C<span>       </span>-6.153437661<span>  </span>-3.877761795<span>  
</span>0.000000000<br>
C<span>       </span>-5.398176759<span>  </span>-1.599624265<span>  
</span>0.000000000<br>
C<span>       </span>-4.078396507<span>  </span>-2.050650891<span>  
</span>0.000000000<br>
C<span>       </span>-3.340982884<span>   </span>0.209300608<span>  
</span>0.000000000<br>
C<span>       </span>-4.630779203<span>  </span>-5.713828103<span>  
</span>0.000000000<br>
C<span>       </span>-4.848966184<span>  </span>-4.330636815<span>  
</span>0.000000000<br>
C<span>       </span>-3.795853019<span>  </span>-3.405318190<span>  
</span>0.000000000<br>
C<span>       </span>-3.018563685<span>  </span>-1.154861107<span>  
</span>0.000000000<br>
C<span>       </span>-1.678573660<span>  </span>-1.616001416<span>  
</span>0.000000000<br>
C<span>       </span>-1.087440337<span>   </span>0.684516495<span>  
</span>0.000000000<br>
C<span>       </span>-2.327541272<span>  </span>-5.231835461<span>  
</span>0.000000000<br>
C<span>       </span>-2.475783043<span>  </span>-3.846502013<span>  
</span>0.000000000<br>
C<span>       </span>-1.360942672<span>  </span>-2.967250287<span>  
</span>0.000000000<br>
C<span>       </span>-0.702083537<span>  </span>-0.652215387<span>  
</span>0.000000000<br>
C<span>        </span>0.687083107<span>  </span>-0.651398642<span>  
</span>0.000000000<br>
C<span>        </span>1.072296278<span>   </span>0.685565405<span>  
</span>0.000000000<br>
C<span>       </span>-0.007674180<span>  </span>-4.859628510<span>  
</span>0.000000000<br>
C<span>       </span>-0.007610206<span>  </span>-3.504149321<span>  
</span>0.000000000<br>
C<span>        </span>1.345555343<span>  </span>-2.966021775<span>  
</span>0.000000000<br>
C<span>        </span>1.663374840<span>  </span>-1.614518332<span>  
</span>0.000000000<br>
C<span>        </span>3.002953819<span>  </span>-1.152262641<span>  
</span>0.000000000<br>
C<span>  </span><span>      </span>3.325731725<span>   </span>0.212052928<span>  
</span>0.000000000<br>
C<span>        </span>2.312305445<span>  </span>-5.229824491<span>  
</span>0.000000000<br>
C<span>        </span>2.460749293<span>  </span>-3.844602171<span>  
</span>0.000000000<br>
C<span>        </span>3.780526654<span>  </span>-3.402480615<span>  
</span>0.000000000<br>
C<span>        </span>4.062412584<span>  </span>-2.047656710<span>  
</span>0.000000000<br>
C<span>        </span>5.381344182<span>  </span>-1.596005055<span>  
</span>0.000000000<br>
C<span>        </span>5.670104386<span>  </span>-0.234973803<span>  
</span>0.000000000<br>
C<span>        </span>4.615837048<span>  </span>-5.710336246<span>  
</span>0.000000000<br>
C<span>        </span>4.833886474<span>  </span>-4.327275491<span>  
</span>0.000000000<br>
C<span>        </span>6.138479775<span>  </span>-3.874324380<span>  
</span>0.000000000<br>
C<span>        </span>6.425872787<span>  </span>-2.512933055<span>  
</span>0.000000000<br>
C<span>        </span>7.745740874<span>  </span>-2.062243128<span>  
</span>0.000000000<br>
C<span>        </span>8.028161853<span>  </span>-0.707596134<span>  
</span>0.000000000<br>
C<span>        </span>6.974965715<span>  </span>-6.166773894<span>  
</span>0.000000000<br>
C<span>        </span>7.193137352<span>  </span>-4.783632176<span>  
</span>0.000000000<br>
C<span>        </span>8.483235865<span>  </span>-4.322476098<span> 
</span><span> </span>0.000000000<br>
C<span>        </span>8.805570186<span>  </span>-2.958360122<span>  
</span>0.000000000<br>
C<span>       </span>10.145677264<span>  </span>-2.497405347<span>  
</span>0.000000000<br>
C<span>       </span>10.463256819<span>  </span>-1.146031873<span>  
</span>0.000000000<br>
C<span>        </span>9.348525512<span>  </span>-6.651067918<span>  
</span>0.000000000<br>
C<span>        </span>9.496705023<span>  </span>-5.265832962<span>  
</span>0.000000000<br>
C<span>       </span>10.737029931<span>  </span>-4.797874340<span>  
</span>0.000000000<br>
C<span>       </span>11.122334580<span>  </span>-3.461139408<span>  
</span>0.000000000<br>
End final coordinates<br>
<br>
<br>
<br>
<span>     </span>A final scf calculation at the
relaxed structure.<br>
<br>
<span>     </span>The G-vectors are recalculated.
<br>
<span> </span><br>
<span>   </span>Stick Mesh<br>
<span>   </span>----------<br>
<span>   </span>nst =<span> 
</span>6309,<span>  </span>nstw =<span>  </span>1727, nsts =<span> 
</span>6309<br>
<span>               </span>n.st<span>   </span>n.stw<span>  
</span>n.sts<span>    </span>n.g<span>    </span>n.gw<span>  
</span>n.gs<br>
<span>   </span>min<span>        </span>6309<span>   
</span>1727<span>    </span>6309<span>  </span>155597<span>  
</span>22181<span>  </span>155597<br>
<span>   </span>max<span>        </span>6309<span>   
</span>1727<span>    </span>6309<span>  </span>155597<span>  
</span>22181<span>  </span>155597<br>
<span>       </span>6309<span>    </span>1727<span>   
</span>6309<span>  </span>155597<span>   </span>22181<span> 
</span>155597<br>
<span> </span><br>
<br>
<br>
<span>     </span>bravais-lattice index<span>     </span>=<span>            </span>0<br>
<span>     </span>lattice parameter (a_0)<span>   </span>=<span>      
</span>1.8897<span>  </span>a.u.<br>
<span>     </span>unit-cell volume<span>          </span>=<span>   
</span>5168.1819 (a.u.)^3<br>
<span>     </span>number of atoms/cell<span>      </span>=<span>           </span>60<br>
<span>     </span>number of atomic types<span>    </span>=<span>           
</span>1<br>
<span>     </span>number of electrons<span>       </span>=<span>      
</span>240.00<br>
<span>     </span>number of Kohn-Sham states=<span>          </span>144<br>
<span>     </span>kinetic-energy cutoff<span>     </span>=<span>     
</span>36.7493<span>  </span>Ry<br>
<span>     </span>charge density cutoff<span>     </span>=<span>    
</span>146.9972<span>  </span>Ry<br>
<span>     </span>convergence threshold<span>     </span>=<span>     
</span>1.0E-08<br>
<span>     </span>mixing beta<span>               </span>=<span>       </span>0.3000<br>
<span>     </span>number of iterations used =<span>            </span>8<span> 
</span>plain<span>     </span>mixing<br>
<span>     </span>Exchange-correlation<span>      </span>=<span> 
</span>SLA<span>  </span>LYP<span>  </span>B88<span> 
</span>BLYP (1313)<br>
<span>     </span>EXX-fraction<span>              </span>=<span>        </span>0.00<br>
<br>
<span>     </span>celldm(1)=<span>   </span>1.889726<span> 
</span>celldm(2)=<span>   </span>0.000000<span>  </span>celldm(3)=<span>  
</span>0.000000<br>
<span>     </span>celldm(4)=<span>   </span>0.000000<span> 
</span>celldm(5)=<span>   </span>0.000000<span>  </span>celldm(6)=<span>  
</span>0.000000<br>
<br>
<span>     </span>crystal axes: (cart. coord. in units
of a_0)<br>
<span>               </span>a(1) = (<span>  </span>23.648229<span>  
</span>0.000426<span>   </span>0.000000 )<span>  </span><br>
<span>               </span>a(2) = (<span>  </span>-0.000095<span>  
</span>6.384490<span>   </span>0.000000 )<span>  </span><br>
<span>               </span>a(3) = (<span>   </span>0.000000<span>  
</span>0.000000<span>   </span>5.072435 )<span>  </span><br>
<br>
<span>     </span>reciprocal axes: (cart. coord. in
units 2 pi/a_0)<br>
<span>               </span>b(1) = (<span>  </span>0.042286<span> 
</span>0.000001<span>  </span>0.000000 )<span>  </span><br>
<span>               </span>b(2) = ( -0.000003<span>  </span>0.156630<span> 
</span>0.000000 )<span>  </span><br>
<span>               </span>b(3) = (<span>  </span>0.000000<span> 
</span>0.000000<span>  </span>0.197144 )<span>  </span><br>
<br>
<br>
<span>     </span>PseudoPot. # 1 for C<span>  </span>read from file C.blyp-mt.UPF<br>
<span>     </span>MD5 check sum:
9707c83c4328ed89710f741247262d6d<br>
<span>     </span>Pseudo is Norm-conserving, Zval
=<span>  </span>4.0<br>
<span>     </span>Generated by new atomic code, or
converted to UPF format<br>
<span>     </span>Using radial grid of<span>  </span>279 points,<span> 
</span>1 beta functions with: <br>
<span>                </span>l(1) =<span>   </span>0<br>
<br>
<span>     </span>atomic species<span>   </span>valence<span>   
</span>mass<span>     </span>pseudopotential<br>
<span>        </span>C<span>              </span>4.00<span>    </span>12.01070<span>    
</span>C ( 1.00)<br>
<br>
<span>      </span>2 Sym.Ops. (no inversion)<br>
<br>
<br>
<span>   </span>Cartesian axes<br>
<br>
<span>     </span>site n.<span>     </span>atom<span>                  </span>positions (a_0 units)<br>
<span>         </span>1<span>           </span>C<span>  
</span>tau(<span>  </span>1) = ( -11.1366365<span>  </span>-3.4623064<span>  
</span>0.0000000<span>  </span>)<br>
<span>         </span>2<span>           </span>C<span>  
</span>tau(<span>  </span>2) = ( -10.4782494<span>  </span>-1.1476143<span>  
</span>0.0000000<span>  </span>)<br>
<span>         </span>3<span>           </span>C<span>  
</span>tau(<span>  </span>3) = ( -11.8314343<span>  </span>-6.9940335<span>  
</span>0.0000000<span>  </span>)<br>
<span>         </span>4<span>           </span>C<span>  
</span>tau(<span>  </span>4) = ( -11.8314276<span>  </span>-5.6385638<span>  
</span>0.0000000<span>  </span>)<br>
<span>         </span>5<span>           </span>C<span>  
</span>tau(<span>  </span>5) = ( -10.7513879<span>  </span>-4.7992161<span>  
</span>0.0000000<span>  </span>)<br>
<span>         </span>6<span>           </span>C<span>  
</span>tau(<span>  </span>6) = ( -10.1603356<span>  </span>-2.4990535<span>  
</span>0.0000000<span>  </span>)<br>
<span>         </span>7<span>           </span>C<span>  
</span>tau(<span>  </span>7) = (<span>  </span>-8.8206690<span> 
</span>-2.9609938<span>   </span>0.0000000<span>  </span>)<br>
<span>         </span>8<span>           </span>C<span>  
</span>tau(<span>  </span>8) = (<span>  </span>-8.0432961<span> 
</span>-0.7105393<span>   </span>0.0000000<span>  </span>)<br>
<span>         </span>9<span>           </span>C<span>  
</span>tau(<span>  </span>9) = (<span>  </span>-9.3630239<span> 
</span>-6.6533380<span>   </span>0.0000000<span>  </span>)<br>
<span>        </span>10<span>           </span>C<span>  
</span>tau( 10) = (<span>  </span>-9.5113154<span>  </span>-5.2681085<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>11<span>           </span>C<span>  
</span>tau( 11) = (<span>  </span>-8.4978547<span>  </span>-4.3251993<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>12<span>           </span>C<span>  
</span>tau( 12) = (<span>  </span>-7.7612464<span>  </span>-2.0652818<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>13<span>           </span>C<span>  
</span>tau( 13) = (<span>  </span>-6.4421430<span>  </span>-2.5163489<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>14<span>           </span>C<span>  
</span>tau( 14) = (<span>  </span>-5.6855737<span>  </span>-0.2384517<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>15<span>           </span>C<span>  
</span>tau( 15) = (<span>  </span>-6.9898968<span>  </span>-6.1700002<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>16<span>           </span>C<span>  
</span>tau( 16) = (<span>  </span>-7.2077989<span>  </span>-4.7868630<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>17<span>           </span>C<span>  
</span>tau( 17) = (<span>  </span>-6.1534381<span>  </span>-3.8777621<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>18<span>           </span>C<span>  
</span>tau( 18) = (<span>  </span>-5.3981772<span>  </span>-1.5996244<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>19<span>           </span>C<span>  
</span>tau( 19) = (<span>  </span>-4.0783968<span>  </span>-2.0506510<span>  
</span>0.0000000<span>  </span>)<br>
<span>      </span><span>  </span>20<span>          
</span>C<span>   </span>tau( 20) = (<span>  </span>-3.3409831<span>  
</span>0.2093006<span>   </span>0.0000000<span>  </span>)<br>
<span>        </span>21<span>           </span>C<span>  
</span>tau( 21) = (<span>  </span>-4.6307796<span>  </span>-5.7138285<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>22<span>           </span>C<span>  
</span>tau( 22) = (<span>  </span>-4.8489666<span>  </span>-4.3306371<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>23<span>           </span>C<span>  
</span>tau( 23) = (<span>  </span>-3.7958533<span>  </span>-3.4053184<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>24<span>           </span>C<span>  
</span>tau( 24) = (<span>  </span>-3.0185639<span>  </span>-1.1548612<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>25<span>           </span>C<span>  
</span>tau( 25) = (<span>  </span>-1.6785738<span>  </span>-1.6160015<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>26<span>           </span>C<span>  
</span>tau( 26) = (<span>  </span>-1.0874404<span>   </span>0.6845165<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>27<span>           </span>C<span>  
</span>tau( 27) = (<span>  </span>-2.3275414<span>  </span>-5.2318359<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>28<span>           </span>C<span>  
</span>tau( 28) = (<span>  </span>-2.4757832<span>  </span>-3.8465023<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>29<span>           </span>C<span>  
</span>tau( 29) = (<span>  </span>-1.3609428<span>  </span>-2.9672505<span>  
</span>0.0000000<span>  </span>)<br>
<span>    </span><span>    </span>30<span>          
</span>C<span>   </span>tau( 30) = (<span>  </span>-0.7020836<span> 
</span>-0.6522154<span>   </span>0.0000000<span>  </span>)<br>
<span>        </span>31<span>           </span>C<span>  
</span>tau( 31) = (<span>   </span>0.6870832<span>  </span>-0.6513987<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>32<span>           </span>C<span>  
</span>tau( 32) = (<span>   </span>1.0722964<span>   </span>0.6855655<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>33<span>           </span>C<span>  
</span>tau( 33) = (<span>  </span>-0.0076742<span>  </span>-4.8596289<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>34<span>           </span>C<span>  
</span>tau( 34) = (<span>  </span>-0.0076102<span>  </span>-3.5041496<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>35<span>           </span>C<span>  
</span>tau( 35) = (<span>   </span>1.3455554<span>  </span>-2.9660220<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>36<span>           </span>C<span>  
</span>tau( 36) = (<span>   </span>1.6633750<span>  </span>-1.6145185<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>37<span>           </span>C<span>  
</span>tau( 37) = (<span>   </span>3.0029540<span>  </span>-1.1522627<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>38<span>           </span>C<span>  
</span>tau( 38) = (<span>   </span>3.3257320<span>   </span>0.2120529<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>39<span>           </span>C<span>  
</span>tau( 39) = (<span>   </span>2.3123056<span>  </span>-5.2298249<span>  
</span>0.0000000<span>  </span>)<br>
<span>  </span><span>      </span>40<span>           </span>C<span>  
</span>tau( 40) = (<span>   </span>2.4607495<span>  </span>-3.8446025<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>41<span>           </span>C<span>  
</span>tau( 41) = (<span>   </span>3.7805269<span>  </span>-3.4024809<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>42<span>           </span>C<span>  
</span>tau( 42) = (<span>   </span>4.0624129<span>  </span>-2.0476569<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>43<span>           </span>C<span>  
</span>tau( 43) = (<span>   </span>5.3813446<span>  </span>-1.5960052<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>44<span>           </span>C<span>  
</span>tau( 44) = (<span>   </span>5.6701048<span>  </span>-0.2349738<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>45<span>           </span>C<span>  
</span>tau( 45) = (<span>   </span>4.6158374<span>  </span>-5.7103367<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>46<span>           </span>C<span>  
</span>tau( 46) = (<span>   </span>4.8338868<span>  </span>-4.3272758<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>47<span>           </span>C<span>  
</span>tau( 47) = (<span>   </span>6.1384802<span>  </span>-3.8743247<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>48<span>           </span>C<span>  
</span>tau( 48) = (<span>   </span>6.4258733<span>  </span>-2.5129332<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>49<span>           </span>C<span>  
</span>tau( 49) = (<span>   </span>7.7457415<span>  </span>-2.0622433<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>50<span>           </span>C<span>  
</span>tau( 50) = (<span>   </span>8.0281625<span>  </span>-0.7075962<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>51<span>           </span>C<span>  
</span>tau( 51) = (<span>   </span>6.9749662<span>  </span>-6.1667744<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>52<span>           </span>C<span>  
</span>tau( 52) = (<span>   </span>7.1931379<span>  </span>-4.7836325<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>53<span>           </span>C<span>  
</span>tau( 53) = (<span>   </span>8.4832365<span>  </span>-4.3224764<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>54<span>           </span>C<span>  
</span>tau( 54) = (<span>   </span>8.8055709<span>  </span>-2.9583603<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>55<span>           </span>C<span>  
</span>tau( 55) = (<span>  </span>10.1456780<span>  </span>-2.4974055<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>56<span>           </span>C<span>  
</span>tau( 56) = (<span>  </span>10.4632576 <span> </span>-1.1460320<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>57<span>           </span>C<span>  
</span>tau( 57) = (<span>   </span>9.3485262<span>  </span>-6.6510684<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>58<span>           </span>C<span>  
</span>tau( 58) = (<span>   </span>9.4967057<span>  </span>-5.2658334<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>59<span>           </span>C<span>  
</span>tau( 59) = (<span>  </span>10.7370307<span>  </span>-4.7978747<span>  
</span>0.0000000<span>  </span>)<br>
<span>        </span>60<span>           </span>C<span>  
</span>tau( 60) = (<span>  </span>11.1223354<span>  </span>-3.4611397<span>  
</span>0.0000000<span>  </span>)<br>
<br>
<span>     </span>number of k points=<span>     </span>4<span> 
</span>Methfessel-Paxton smearing, width (Ry)=<span> 
</span>0.0100<br>
<span>                       </span>cart. coord. in
units 2pi/a_0<br>
<span>        </span>k(<span>    </span>1) = (<span>  
</span>0.0000000<span>   </span>0.0000000<span>   </span>0.0000000), wk =<span>   </span>0.5000000<br>
<span>        </span>k(<span>    </span>2) = (<span>  
</span>0.0000014<span>  </span>-0.0783148<span>   </span>0.0000000), wk =<span>   </span>0.5000000<br>
<span>        </span>k(<span>    </span>3) = (<span> 
</span>-0.0211432<span>  </span>-0.0000003<span>   </span>0.0000000), wk =<span>   </span>0.5000000<br>
<span>        </span>k(<span>    </span>4) = (<span> 
</span>-0.0211418<span>  </span>-0.0783151<span>   </span>0.0000000), wk =<span>   </span>0.5000000<br>
<br>
<span>     </span>G cutoff =<span>   </span>13.2968<span> 
</span>( 155597 G-vectors)<span>     </span>FFT grid:
(180, 48, 60)<br>
<br>
<span>     </span>Largest allocated arrays<span>     </span>est. size (Mb)<span>     </span>dimensions<br>
<span>        </span>Kohn-Sham Wavefunctions<span>        </span>42.82 Mb<span>     </span>(<span> 
</span>19488, 144)<br>
<span>        </span>NL pseudopotentials<span>            </span>17.84 Mb<span>     </span>(<span> 
</span>19488,<span>  </span>60)<br>
<span>        </span>Each V/rho on FFT grid<span>          </span>7.91 Mb<span>     </span>( 518400)<br>
<span>        </span>Each G-vector array<span>             </span>1.19 Mb<span>     </span>( 155597)<br>
<span>        </span>G-vector shells<span>                 </span>0.31 Mb<span>     </span>(<span> 
</span>40485)<br>
<span>     </span>Largest temporary arrays<span>     </span>est. size (Mb)<span>     </span>dimensions<br>
<span>        </span>Auxiliary wavefunctions<span>        </span>85.64 Mb<span>     </span>(<span> 
</span>19488, 288)<br>
<span>        </span>Each subspace H/S matrix<span>        </span>1.27 Mb<span>     </span>(<span>   
</span>288, 288)<br>
<span>        </span>Each <psi_i|beta_j>
matrix<span>      </span>0.13 Mb<span>     </span>(<span>    
</span>60, 144)<br>
<span>        </span>Arrays for rho mixing<span>        </span><span>  </span>63.28 Mb<span>    
</span>( 518400,<span>   </span>8)<br>
<br>
<span>     </span>Initial potential from superposition
of free atoms<br>
<br>
<span>     </span>starting charge<span>  </span>239.99701, renormalised to<span>  </span>240.00000<br>
<span>     </span>Starting wfc are<span>  </span>240 atomic wfcs<br>
<br>
<span>     </span>Writing output data file
GBphonon.save<br>
<span>     </span>NEW-OLD atomic charge density
approx. for the potential<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>96526.99 secs<br>
<br>
<span>     </span>per-process dynamical memory:<span>   </span>220.9 Mb<br>
<br>
<span>     </span>Self-consistent Calculation<br>
<br>
<span>     </span>iteration #<span>  </span>1<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>c_bands:<span>  </span>3 eigenvalues not converged<br>
<span>     </span>ethr =<span>  </span>1.00E-06,<span> 
</span>avg # of iterations = 13.5<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>97868.40 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.93103902 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>    </span>-678.38890554
Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>7.56949546 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>2<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>3.15E-03,<span> 
</span>avg # of iterations =<span>  </span>1.2<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>98075.26 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-674.91899415 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-676.18211072 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>2.47001517 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>3<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>1.03E-03,<span> 
</span>avg # of iterations =<span>  </span>2.5<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>98411.72 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.26750433 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.26356434 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.06905617 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>4<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>c_bands:<span>  </span>3 eigenvalues not converged<br>
<span>     </span>ethr =<span>  </span>2.88E-05,<span> 
</span>avg # of iterations =<span>  </span>7.0<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>98801.53 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28057655 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.27896696 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.02728775 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>5<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>1.14E-05,<span> 
</span>avg # of iterations =<span>  </span>5.0<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>99053.52 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28396488 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28230406 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.01000062 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>6<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>4.17E-06,<span> 
</span>avg # of iterations =<span>  </span>2.0<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>99290.41 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28425959 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28447913 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00054950 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>7<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>2.29E-07,<span> 
</span>avg # of iterations =<span>  </span>3.5<br>
<br>
<span>     </span>total cpu time spent up to now
is<span>  </span>99671.95 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28435295 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28441044 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00024572 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>8<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>1.02E-07,<span> 
</span>avg # of iterations =<span>  </span>2.0<br>
<br>
<span>     </span>total cpu time spent up to now is
100071.99 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28437469 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28439044 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00003998 Ry<br>
<br>
<span>     </span>iteration #<span>  </span>9<span>    
</span>ecut=<span>    </span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>1.67E-08,<span> 
</span>avg # of iterations =<span>  </span>2.0<br>
<br>
<span>     </span>total cpu time spent up to now is
100822.69 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28438219 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28438332 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00000411 Ry<br>
<br>
<span>     </span>iteration # 10<span>     </span>ecut= <span>   </span>36.75 Ry<span>    
</span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>1.71E-09,<span> 
</span>avg # of iterations =<span>  </span>2.5<br>
<br>
<span>     </span>total cpu time spent up to now is
101307.73 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28438274 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28438314 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00000239 Ry<br>
<br>
<span>     </span>iteration # 11<span>     </span>ecut=<span>   
</span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>9.97E-10,<span> 
</span>avg # of iterations =<span>  </span>1.0<br>
<br>
<span>     </span>total cpu time spent up to now is
101597.34 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28438313 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28438309 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00000062 Ry<br>
<br>
<span>     </span>iteration # 12<span>     </span>ecut=<span>   
</span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>2.60E-10,<span> 
</span>avg # of iterations =<span>  </span>2.0<br>
<br>
<span>     </span>total cpu time spent up to now is
102202.40 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28438326 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28438322 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00000010 Ry<br>
<br>
<span>     </span>iteration # 13<span>     </span>ecut=<span>   
</span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>     </span>ethr =<span>  </span>4.01E-11,<span> 
</span>avg # of iterations =<span>  </span>2.5<br>
<br>
<span>     </span>total cpu time spent up to now is
102672.08 secs<br>
<br>
<span>     </span>total energy<span>              </span>=<span>    </span>-675.28438329 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28438327 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>      
</span>0.00000002 Ry<br>
<br>
<span>     </span>iteration # 14<span>     </span>ecut=<span>   
</span>36.75 Ry<span>     </span>beta=0.30<br>
<span>     </span>Davidson diagonalization with
overlap<br>
<span>   </span><span>  </span>ethr =<span> 
</span>8.32E-12,<span>  </span>avg # of iterations
=<span>  </span>2.5<br>
<br>
<span>     </span>total cpu time spent up to now is
103132.95 secs<br>
<br>
<span>     </span>End of self-consistent
calculation<br>
<br>
<span>          </span>k = 0.0000 0.0000 0.0000 (
19435 PWs)<span>   </span>bands (ev):<br>
<br>
<span>   </span>-16.1105 -15.9400 -15.9028 -15.3899
-15.3269 -14.4925 -14.3852 -13.5572<br>
<span>   </span>-13.4851 -13.3432 -13.3341 -13.2901
-13.1277 -13.0976 -13.0853 -12.8106<br>
<span>   </span>-12.8102 -12.6787 -12.4321 -11.9329
-11.8942 -11.8907 -11.7608 -11.4548<br>
<span>   </span>-11.2232 -10.8510 -10.7521 -10.4622
-10.3492<span>  </span>-9.5348<span>  </span>-9.0982<span> 
</span>-8.8746<br>
<span>    </span>-8.8580<span>  </span>-8.7453<span> 
</span>-8.5649<span>  </span>-7.5485<span>  </span>-7.2407<span> 
</span>-7.1685<span>  </span>-7.0442<span>  </span>-6.9935<br>
<span>    </span>-6.9162<span>  </span>-6.4214<span> 
</span>-6.2120<span>  </span>-6.1961<span>  </span>-6.0192<span> 
</span>-5.8501<span>  </span>-5.5010<span>  </span>-5.5004<br>
<span>    </span>-5.4773<span>  </span>-5.4559<span> 
</span>-5.4025<span>  </span>-5.1819<span>  </span>-5.0707<span> 
</span>-5.0049<span>  </span>-4.9206<span>  </span>-4.6560<br>
<span>    </span>-4.5173<span>  </span>-4.3270<span> 
</span>-4.2838<span>  </span>-4.2829<span>  </span>-4.0523<span> 
</span>-3.8182<span>  </span>-3.6408<span>  </span>-3.6038<br>
<span>    </span>-3.6035<span>  </span>-3.5747<span> 
</span>-3.5697<span>  </span>-3.3586<span>  </span>-2.9692<span> 
</span>-2.9511<span>  </span>-2.9081<span>  </span>-2.8951<br>
<span>    </span>-2.8046<span>  </span>-2.7990<span> 
</span>-2.7445<span>  </span>-2.6985<span>  </span>-2.6316<span> 
</span>-2.5962<span>  </span>-2.5100<span>  </span>-2.4138<br>
<span>    </span>-1.8402<span>  </span>-1.7837<span> 
</span>-1.7784<span>  </span>-1.7712<span>  </span>-1.7633<span> 
</span>-1.6141<span>  </span>-1.1204 <span> </span>-0.7558<br>
<span>    </span>-0.7471<span>  </span>-0.7264<span> 
</span>-0.6149<span>  </span>-0.5840<span>  </span>-0.5345<span> 
</span>-0.5258<span>  </span>-0.5249<span>  </span>-0.4170<br>
<span>    </span>-0.2763<span>  </span>-0.2489<span> 
</span>-0.1183<span>  </span>-0.0052<span>   </span>0.0484<span>  
</span>0.1827<span>   </span>0.2858<span>   </span>0.3454<br>
<span>     </span>0.4650<span>   </span>0.5868<span>  
</span>0.7685<span>   </span>0.8965<span>   </span>0.9923<span>  
</span>1.0004<span>   </span>1.0122<span>   </span>1.0901<br>
<span>     </span>1.1478<span>   </span>1.4496<span> 
</span><span> </span>1.5720<span>   </span>1.8444<span>  
</span>1.9995<span>   </span>2.4419<span>   </span>2.9194<span>  
</span>3.2187<br>
<span>     </span>5.2105<span>   </span>5.6981<span>  
</span>5.9428<span>   </span>6.3866<span>   </span>6.4559<span>  
</span>6.5191<span>   </span>6.7340<span>   </span>7.5621<br>
<span>     </span>7.5888<span>   </span>7.8629<span>  
</span>7.8951<span>   </span>7.9492<span>   </span>8.2668<span>  
</span>8.8552<span>   </span>9.1482<span>   </span>9.3369<br>
<span>     </span>9.4423<span>   </span>9.4499<span>  
</span>9.5399<span>   </span>9.5673<span>   </span>9.7398<span>  
</span>9.8912<span>  </span>11.1185<span>  </span>11.4378<br>
<br>
<span>          </span>k = 0.0000-0.0783 0.0000 (
19466 PWs)<span>   </span>bands (ev):<br>
<br>
<span>   </span>-15.6517 -15.5778 -15.2889 -15.2748
-15.2211 -14.9984 -14.8292 -14.7424<br>
<span>   </span>-14.6042 -14.3891 -13.9279 -13.8031
-13.6681 -13.4547 -12.6906 -12.4682<br>
<span>   </span>-12.4224 -12.1783 -11.1843 -10.9925
-10.7139 -10.6740 -10.6016 -10.4996<br>
<span>   </span>-10.3756 -10.2295 -10.2275<span>  </span>-9.8650<span> 
</span>-9.7618<span>  </span>-9.7229<span>  </span>-9.3807<span> 
</span>-9.3710<br>
<span>    </span>-9.0198<span>  </span>-8.9437<span> 
</span>-8.8897<span>  </span>-8.7407<span>  </span>-8.5853<span> 
</span>-8.4872<span>  </span>-8.4854<span>  </span>-8.4821<br>
<span>    </span>-7.5835<span>  </span>-7.4368<span> 
</span>-7.2700<span>  </span>-6.9806<span>  </span>-6.4622<span> 
</span>-6.3311<span>  </span>-6.2986<span>  </span>-6.0334<br>
<span>    </span>-5.8932<span>  </span>-5.8400<span> 
</span>-5.6204<span>  </span>-5.4213<span>  </span>-4.5577<span> 
</span>-4.4310<span>  </span>-4.4015<span>  </span>-4.2787<br>
<span>    </span>-4.2520<span>  </span>-4.0494<span> 
</span>-4.0200<span>  </span>-3.6295<span>  </span>-3.1581<span> 
</span>-3.0103<span>  </span>-2.9060<span>  </span>-2.8668<br>
<span>    </span>-2.8429<span>  </span>-2.8022<span> 
</span>-2.7720<span>  </span>-2.6602<span>  </span>-2.6320<span> 
</span>-2.6134<span>  </span>-2.5694<span>  </span>-2.3951<br>
<span>    </span>-2.3874<span>  </span>-2.3198<span> 
</span>-2.3165<span>  </span>-2.2829<span>  </span>-2.2470<span> 
</span>-2.1788<span>  </span>-2.0829<span>  </span>-2.0230<br>
<span>    </span>-1.9826<span>  </span>-1.8943<span> 
</span>-1.8092<span>  </span>-1.7244<span>  </span>-1.4949<span> 
</span>-1.4404<span>  </span>-1.4098<span>  </span>-1.2594<br>
<span>    </span>-1.2428<span>  </span>-1.1466<span> 
</span>-1.1089<span>  </span>-1.1058<span>  </span>-1.0636<span> 
</span>-1.0121<span>  </span>-0.9795<span>  </span>-0.9207<br>
<span>    </span>-0.7969<span>  </span>-0.6342<span> 
</span>-0.5826<span>  </span>-0.3513<span>  </span>-0.3468<span> 
</span>-0.1784<span>  </span>-0.1587<span>   </span>0.1848<br>
<span>     </span>0.2478<span>   </span>0.3239<span>  
</span>0.4499<span>   </span>0.6617<span>   </span>1.5936<span>  
</span>1.6266<span>   </span>1.8076<span>   </span>1.9473<br>
<span>     </span>2.0437<span>   </span>2.4118<span>  
</span>2.5146<span>   </span>2.5829<span>   </span>2.6248<span>  
</span>3.1742<span>   </span>3.3944<span>   </span>3.6197<br>
<span>     </span>4.5206<span>   </span>4.7813<span>  
</span>5.4431<span>   </span>5.7138<span>   </span>5.7201<span>  
</span>5.8512<span>   </span>5.9326<span>   </span>6.0091<br>
<span>     </span>6.0517<span>   </span>6.5563<span>  
</span>7.0985<span>   </span>7.2540<span>   </span>7.2698<span>  
</span>7.3037<span>   </span>7.3130<span>   </span>7.5010<br>
<span>     </span>7.5144<span>   </span>7.5228<span>  
</span>7.6140<span>   </span>8.1340<span>   </span>8.2848<span>  
</span>8.3010<span>   </span>8.3625<span>   </span>9.0265<br>
<br>
<span>          </span>k =-0.0211 0.0000 0.0000 (
19418 PWs)<span>   </span>bands (ev):<br>
<br>
<span>   </span>-16.0636 -16.0629 -15.6863 -15.6859
-14.9420 -14.9419 -13.8776 -13.8773<br>
<span>   </span>-13.4356 -13.4353 -13.3799 -13.3791
-13.0700 -13.0696 -12.9863 -12.9861<br>
<span>   </span>-12.4901 -12.4896 -12.2914 -12.2909
-12.1316 -12.1313 -11.3417 -11.3413<br>
<span>   </span>-11.1378 -11.1375 -10.6432
-10.6428<span>  </span>-9.8781<span>  </span>-9.8779<span> 
</span>-9.2881<span>  </span>-9.2878<br>
<span>    </span>-8.3816<span>  </span>-8.3812<span> 
</span>-8.0080<span>  </span>-8.0078<span>  </span>-7.8002<span> 
</span>-7.7999<span>  </span>-6.6544<span>  </span>-6.6543<br>
<span>    </span>-6.3665<span>  </span>-6.3660<span> 
</span>-6.1572<span>  </span>-6.1570<span>  </span>-6.0457<span> 
</span>-6.0454<span>  </span>-5.7802<span>  </span>-5.7797<br>
<span>    </span>-5.4793<span>  </span>-5.4791<span> 
</span>-5.1959<span>  </span>-5.1955<span>  </span>-5.0290<span> 
</span>-5.0285<span>  </span>-4.9769<span>  </span>-4.9761<br>
<span>    </span>-4.3365<span>  </span>-4.3361<span> 
</span>-4.1123<span>  </span>-4.1119<span>  </span>-3.7602<span> 
</span>-3.7596<span>  </span>-3.7026<span>  </span>-3.7022<br>
<span>    </span>-3.4997<span>  </span>-3.4992<span> 
</span>-3.3770<span>  </span>-3.3762<span>  </span>-3.3000<span> 
</span>-3.2998<span>  </span>-3.1069<span>  </span>-3.1064<br>
<span>    </span>-2.9930<span>  </span>-2.9923<span> 
</span>-2.5581<span>  </span>-2.5579<span>  </span>-2.3929<span> 
</span>-2.3927<span>  </span>-2.2436<span>  </span>-2.2435<br>
<span>    </span>-2.1318<span>  </span>-2.1316<span> 
</span>-1.7511<span>  </span>-1.7509<span>  </span>-1.4096<span> 
</span>-1.4091<span>  </span>-1.0808<span>  </span>-1.0806<br>
<span>    </span>-0.8139<span>  </span>-0.8138<span> 
</span>-0.7049<span>  </span>-0.7047<span>  </span>-0.6446<span> 
</span>-0.6441<span>  </span>-0.2563<span>  </span>-0.2561<br>
<span>    </span>-0.2273<span>  </span>-0.2272<span> 
</span>-0.1267<span>  </span>-0.1264<span>   </span>0.2430<span>  
</span>0.2435<span>   </span>0.4640<span>   </span>0.4645<br>
<span>     </span>0.6024<span>   </span>0.6029<span>  
</span>0.6567<span>   </span>0.6569<span>   </span>0.8070<span>  
</span>0.8076<span>   </span>0.9531<span>   </span>0.9533<br>
<span>     </span>1.4051<span>   </span>1.4053<span>  
</span>1.8162<span>   </span>1.8163<span>   </span>2.1889<span>  
</span>2.1893<span>   </span>3.0691<span>   </span>3.0694<br>
<span>     </span>5.4446<span>   </span>5.4447<span>  
</span>6.0191<span>   </span>6.0193<span>   </span>6.8356<span>  
</span>6.8360<span>   </span>6.9488<span>   </span>6.9490<br>
<span>     </span>7.3731<span>   </span>7.3733<span>  
</span>8.4700<span>   </span>8.4705<span>   </span>8.6117<span>  
</span>8.6120<span>   </span>8.8474<span>   </span>8.8477<br>
<span>     </span>9.4137<span>   </span>9.4139<span>  
</span>9.7701<span>   </span>9.7706<span>   </span>9.8057<span>  
</span>9.8059<span>  </span>11.2712<span>  </span>11.2714<br>
<br>
<span>          </span>k =-0.0211-0.0783 0.0000 (
19488 PWs)<span>   </span>bands (ev):<br>
<br>
<span>   </span>-15.6214 -15.6208 -15.2717 -15.2707
-15.1319 -15.1315 -14.8091 -14.8088<br>
<span>   </span>-14.3960 -14.3958 -14.0525 -14.0520
-13.2818 -13.2818 -12.9570 -12.9569<br>
<span>   </span>-11.8392 -11.8390 -11.5482 -11.5478
-10.5901 -10.5890 -10.3943 -10.3939<br>
<span>   </span>-10.1142 -10.1136 -10.0432
-10.0429<span>  </span>-9.9500<span>  </span>-9.9497<span> 
</span>-9.4102<span>  </span>-9.4097<br>
<span>    </span>-9.1729<span>  </span>-9.1728<span> 
</span>-8.8023<span>  </span>-8.8020<span>  </span>-8.4542<span> 
</span>-8.4534<span>  </span>-8.2340<span>  </span>-8.2335<br>
<span>    </span>-7.6463<span>  </span>-7.6462<span> 
</span>-7.1582<span>  </span>-7.1579 <span> </span>-6.5509<span> 
</span>-6.5507<span>  </span>-6.2019<span>  </span>-6.2015<br>
<span>    </span>-5.5012<span>  </span>-5.5007<span> 
</span>-5.2325<span>  </span>-5.2322<span>  </span>-5.0814<span> 
</span>-5.0812<span>  </span>-4.7136<span>  </span>-4.7133<br>
<span>    </span>-3.5130<span>  </span>-3.5128<span> 
</span>-3.3978<span>  </span>-3.3973<span>  </span>-3.3637<span> 
</span>-3.3632<span>  </span>-3.1075<span>  </span>-3.1070<br>
<span>    </span>-3.0403<span>  </span>-3.0399<span> 
</span>-2.8841<span>  </span>-2.8833<span>  </span>-2.6166<span> 
</span>-2.6164<span>  </span>-2.3976<span>  </span>-2.3968<br>
<span>    </span>-2.3716<span>  </span>-2.3715<span> 
</span>-2.2263<span>  </span>-2.2258<span>  </span>-2.0059<span> 
</span>-2.0057<span>  </span>-1.9949<span>  </span>-1.9948<br>
<span>    </span>-1.7782<span>  </span>-1.7778<span> 
</span>-1.7172<span>  </span>-1.7171<span>  </span>-1.6406<span> 
</span>-1.6406<span>  </span>-1.4859<span>  </span>-1.4854<br>
<span>    </span>-1.4658<span>  </span>-1.4654<span> 
</span>-1.1457<span>  </span>-1.1454<span>  </span>-0.8782<span> 
</span>-0.8772<span>  </span>-0.8317<span>  </span>-0.8312<br>
<span>    </span>-0.5465<span>  </span>-0.5460<span> 
</span>-0.4203<span>  </span>-0.4202<span>  </span>-0.2485<span> 
</span>-0.2484<span>  </span>-0.2317<span>  </span>-0.2315<br>
<span>     </span>0.0586<span>   </span>0.0591<span>  
</span>1.0865<span>   </span>1.0868<span>   </span>1.2592<span>  
</span>1.2596<span>   </span>1.8451<span>   </span>1.8461<br>
<span>     </span>2.2328<span>   </span>2.2330<span>  
</span>2.6411<span>   </span>2.6414<span>   </span>2.9102<span>  
</span>2.9105<span>   </span>3.5128<span>   </span>3.5129<br>
<span>     </span>4.6129<span>   </span>4.6131<span>  
</span>5.5580<span>   </span>5.5585<span>   </span>5.8395<span>  
</span>5.8397 <span>  </span>6.0228<span>   </span>6.0234<br>
<span>     </span>6.2412<span>   </span>6.2414<span>  
</span>7.0157<span>   </span>7.0159<span>   </span>7.9685<span>  
</span>7.9688<span>   </span>8.8115<span>   </span>8.8117<br>
<span>    </span>10.0171<span>  </span>10.0174<span> 
</span>10.7767<span>  </span>10.7775<span>  </span>12.0124<span> 
</span>12.0128<span>  </span>12.6085<span>  </span>12.6087<br>
<br>
<span>     </span>the Fermi energy is<span>     </span>3.7061 ev<br>
<br>
!<span>    </span>total energy<span>              </span>=<span>    </span>-675.28438329 Ry<br>
<span>     </span>Harris-Foulkes estimate<span>   </span>=<span>   
</span>-675.28438329 Ry<br>
<span>     </span>estimated scf accuracy<span>    </span><<span>          </span>2.5E-09 Ry<br>
<br>
<span>     </span>The total energy is the sum of the
following terms:<br>
<br>
<span>     </span>one-electron contribution =<span>    </span>-836.97825237 Ry<br>
<span>     </span>hartree contribution<span>      </span>=<span>    
</span>509.14934796 Ry<br>
<span>     </span>xc contribution<span>           </span>=<span>   
</span>-210.28068853 Ry<br>
<span>     </span>ewald contribution<span>        </span>=<span>   
</span>-137.17530398 Ry<br>
<span>     </span>smearing contrib. (-TS)<span>   </span>=<span>      
</span>0.00051363 Ry<br>
<br>
<span>     </span>convergence has been achieved
in<span>  </span>14 iterations<br>
<br>
<span>     </span>Forces acting on atoms
(Ry/au):<br>
<br>
<span>     </span>atom<span>   </span>1 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00154345<span>    </span>0.00045749<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>2 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00258721<span>    </span>0.00366714<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>3 type<span> 
</span>1<span>   </span>force =<span>     </span>0.00000284<span>   </span>-0.01063271<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>4 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00007521<span>    </span>0.00103385<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>5 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00401147<span>    </span>0.00395919<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>6 type<span> 
</span>1<span>   </span>force =<span>     </span>0.00600015<span>   </span>-0.00102293<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>7 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00317351<span>   </span>-0.00046456<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>8 type<span> 
</span>1<span>   </span>force =<span>     </span>0.00041501<span>    </span>0.00263023<span>    </span>0.00000000<br>
<span>     </span>atom<span>   </span>9 type<span> 
</span>1<span>   </span>force =<span>    </span>-0.00094612<span>   </span>-0.00214746<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>10 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00690756<span>   </span>-0.00274464<span>    </span>0.00000000<br>
<span> </span><span>   
</span>atom<span>  </span>11 type<span>  </span>1<span>  
</span>force =<span>    </span>-0.00085401<span>    </span>0.00134915<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>12 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00147346<span>   </span>-0.00139797<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>13 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00095223<span>    </span>0.00073438<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>14 type<span>  </span>1<span>   </span>force = <span>    </span>0.00099285<span>    </span>0.00074729<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>15 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00176871<span>   </span>-0.00025741<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>16 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00250360<span>   </span>-0.00122082<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>17 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00101200<span>   </span>-0.00046904<span>   </span><span> </span>0.00000000<br>
<span>     </span>atom<span> 
</span>18 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00108857<span>   </span>-0.00071837<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>19 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00156277<span>    </span>0.00157943<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>20 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00087677<span>   </span>-0.00114774<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>21 type <span> </span>1<span>   </span>force =<span>   
</span>-0.00255842<span>    </span>0.00137277<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>22 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00174042<span>    </span>0.00039477<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>23 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00039148<span>   </span>-0.00245676<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>24 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00311733<span>    </span>0.00052315<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>25 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00592174<span>    </span>0.00119325<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>26 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00432491<span>   </span>-0.00396108<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>27 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00716398<span>    </span>0.00294264<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>28 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00090590<span>    </span>0.00226821<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>29 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00255827<span>   </span>-0.00359421<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>30 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00147190<span>   </span>-0.00047087<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>31 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00151315<span>   </span>-0.00031945<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>32 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00448141<span>   </span>-0.00407288<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>33 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00005817<span>   </span>-0.00101782<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>34 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00001197<span>    </span>0.01056477<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>35 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00252121<span>   </span>-0.00359095<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>36 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00600131<span>    </span>0.00096190<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>37 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00315214<span>    </span>0.00053108<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>38 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00076425<span>   </span>-0.00139719<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>39 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00717927<span>    </span>0.00286864<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>40 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00093000<span>    </span>0.00221263<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>41 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00040036<span>   </span>-0.00262290<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>42 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00154382<span>    </span>0.00135163<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>43 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00087931<span>   </span>-0.00095723<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>44 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00086909<span>    </span>0.00056525<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>45 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00240722<span>    </span>0.00121490<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>46 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00163452<span>    </span>0.00027701<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>47 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00088315<span>   </span>-0.00069315<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>48 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00107763<span>    </span>0.00078044<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>49 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00158534<span>   </span>-0.00165004<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>50 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00032938<span>    </span>0.00245890<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>51 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00164351<span>   </span>-0.00049716<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>52 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00245292<span>   </span>-0.00133947<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>53 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00079499<span>    </span>0.00116456<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>54 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00314131<span>   </span>-0.00057332<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>55 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00592807<span>   </span>-0.00114677<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>56 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00256109<span>    </span>0.00354809<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>57 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00086023<span>   </span>-0.00234414<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>58 type<span>  </span>1<span>   </span>force =<span>   
</span>-0.00710063<span>   </span>-0.00286617<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>59 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00430490<span>    </span>0.00398674<span>    </span>0.00000000<br>
<span>     </span>atom<span> 
</span>60 type<span>  </span>1<span>   </span>force =<span>    
</span>0.00141527<span>    </span>0.00045577<span>    </span>0.00000000<br>
<br>
<span>     </span>Total force =<span>     </span>0.031711<span>     </span>Total SCF correction =<span>     </span>0.000095<br>
<br></span></p><p class="MsoPlainText"><span style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><span style="font-family:"Courier New"">Thank you</span></p><p class="MsoPlainText"><span style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><span style="font-family:"Courier New"">Elie Moujaes</span></p><p class="MsoPlainText"><span style="font-family:"Courier New"">University Of Nottingham</span></p><p class="MsoPlainText"><span style="font-family:"Courier New"">NG7 2RD</span></p><p class="MsoPlainText"><span style="font-family:"Courier New"">UK</span></p></span></div>                                       </div></body>
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