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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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