<div dir="ltr">
<p><span lang="EN-US">Dear All :</span></p><p><span lang="EN-US"><br></span></p><p><span lang="EN-US">I am trying to perform MD to simulate the
deposition process of Al atom and O atom, the substrate is Al2O3. The NVT ensemble
is applied. The deposited process is simulated by periodically inserting a
certain atom (Al or O) into the simulation box after running a certain steps
(eg: 5000 steps) by modifying the last RESTART file and restart the calculation
by running cp2k restart command using the restart file. <span style="mso-spacerun:yes"> </span> When
the first atom is inserted into the box in the RESTART file for test running , the error occurs,
which is shown below, could anyone help to solve this?<span style="mso-spacerun:yes"> </span></span></p><p><span lang="EN-US"><span style="mso-spacerun:yes"><br></span></span></p><p><span lang="EN-US"><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(34, 34, 34); font-family: "Arial","Helvetica",sans-serif; font-size: 13px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">The inp file and restart file are shown below. Can anyone help me?</span></span></p><p><span lang="EN-US"><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(34, 34, 34); font-family: "Arial","Helvetica",sans-serif; font-size: 13px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;"><br></span></span></p><p><span lang="EN-US"><span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(34, 34, 34); font-family: "Arial","Helvetica",sans-serif; font-size: 13px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;"> Thank you for your time!</span><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></span></p><p class="separator" style="text-align: center; clear: both;"><img width="320" height="165" style="margin-right: 1em; margin-left: 1em;" alt="1.png" src="cid:52ccb7c2-c3db-4d70-8abe-ba7686c49f07"></p><p class="separator" style="text-align: center; clear: both;"><br></p><p class="separator" style="text-align: center; clear: both;"><br></p><p class="separator" style="text-align: center; clear: both;">
</p><p><br></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">#########################inp
file#########################</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">&FORCE_EVAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>METHOD FIST</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&MM</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&FORCEFIELD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ATOM AL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>CHARGE 1.2</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ATOM O</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>CHARGE -0.8</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&NONBONDED</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>atoms AL AL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A 2.518e14</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B 10.925</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C 20.13e5</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RCUT 8.5</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>atoms AL O</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A 128.7e8</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B 8.35</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C .005e6</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RCUT 8.5</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>atoms O O</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A 1.136e7</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B 2.76</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C 2.023e6</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RCUT 8.5</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END NONBONDED</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END FORCEFIELD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&POISSON</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&EWALD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>EWALD_TYPE spme<span style="mso-spacerun:yes"> </span></span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ALPHA <span style="mso-spacerun:yes"> </span>0.41176<span style="mso-spacerun:yes"> </span></span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>GMAX 10 20 100 </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O_SPLINE<span style="mso-spacerun:yes"> </span>6 </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END EWALD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END POISSON</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END MM</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&SUBSYS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&CELL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A<span style="mso-spacerun:yes"> </span>4.7589998245<span style="mso-spacerun:yes"> </span>0.0000000000<span style="mso-spacerun:yes"> </span>0.0000000000</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B<span style="mso-spacerun:yes"> </span>0.0000000000 <span style="mso-spacerun:yes"> </span>8.2427997589<span style="mso-spacerun:yes"> </span>0.0000000000</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C<span style="mso-spacerun:yes"> </span>0.0000000000<span style="mso-spacerun:yes"> </span>0.0000000000<span style="mso-spacerun:yes"> </span>50<span style="mso-spacerun:yes"> </span>#12.9910001755</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END CELL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&COORD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.7281300000<span style="mso-spacerun:yes"> </span>6.9816500000<span style="mso-spacerun:yes"> </span>3.2477500000</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.1679647341<span style="mso-spacerun:yes"> </span>2.8449761031<span style="mso-spacerun:yes"> </span>3.2180937267</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.7242659597<span style="mso-spacerun:yes"> </span>1.5394673986<span style="mso-spacerun:yes"> </span>7.6373394530</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.0869179370<span style="mso-spacerun:yes"> </span>5.6713612199<span style="mso-spacerun:yes"> </span>7.6730381945</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.7928513302<span style="mso-spacerun:yes"> </span>4.2430226993<span style="mso-spacerun:yes"> </span>12.1470634990</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.1926946854<span style="mso-spacerun:yes"> </span>0.0525049711<span style="mso-spacerun:yes"> </span>11.9180407443</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.7110978266<span style="mso-spacerun:yes"> </span>1.2915618795<span style="mso-spacerun:yes"> </span>3.2588687814</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.1079692043<span style="mso-spacerun:yes"> </span>5.4498219751<span style="mso-spacerun:yes"> </span>3.3028321551</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.7204371442<span style="mso-spacerun:yes"> </span>4.0849501450<span style="mso-spacerun:yes"> </span>7.6648639751</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.0783549712<span style="mso-spacerun:yes"> </span>8.1929732976<span style="mso-spacerun:yes"> </span>7.7005582101</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.6397769406<span style="mso-spacerun:yes"> </span>6.8476338338<span style="mso-spacerun:yes"> </span>12.0851201372</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.1225789810<span style="mso-spacerun:yes"> </span>2.7213724135<span style="mso-spacerun:yes"> </span>11.9192491038</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.9671096629<span style="mso-spacerun:yes"> </span>4.1616340296<span style="mso-spacerun:yes"> </span>3.2720201749</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.2958738761<span style="mso-spacerun:yes"> </span>0.0586332288<span style="mso-spacerun:yes"> </span>3.2214467155</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.9420460055<span style="mso-spacerun:yes"> </span>6.9074282276<span style="mso-spacerun:yes"> </span>7.6367934370</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.3098249211<span style="mso-spacerun:yes"> </span>2.7938490020<span style="mso-spacerun:yes"> </span>7.6639095151</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>0.8557174733<span style="mso-spacerun:yes"> </span>1.3029174889<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>12.1967163081</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.2781799826<span style="mso-spacerun:yes"> </span>5.4437325654<span style="mso-spacerun:yes"> </span>12.1676042235</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.6502571764<span style="mso-spacerun:yes"> </span>5.4242054922<span style="mso-spacerun:yes"> </span>9.8834636203</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.9763211547<span style="mso-spacerun:yes"> </span>1.3385122141<span style="mso-spacerun:yes"> </span>9.8643063033</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.6061931212<span style="mso-spacerun:yes"> </span>8.1995298640 <span style="mso-spacerun:yes"> </span>1.0696595111</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>4.0187446249<span style="mso-spacerun:yes"> </span>4.0668223212<span style="mso-spacerun:yes"> </span>1.1217727267</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.6646396776<span style="mso-spacerun:yes"> </span>2.6677039650<span style="mso-spacerun:yes"> </span>5.5044698240</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>4.0427907887<span style="mso-spacerun:yes"> </span>6.8009328927<span style="mso-spacerun:yes"> </span>5.4306912028</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.6562243258<span style="mso-spacerun:yes"> </span>2.8742898637<span style="mso-spacerun:yes"> </span>9.8480403280</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>4.0322655962<span style="mso-spacerun:yes"> </span>6.9471474232<span style="mso-spacerun:yes"> </span>9.8395701527</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.7203609105<span style="mso-spacerun:yes"> </span>5.5631802120<span style="mso-spacerun:yes"> </span>1.0558825984</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>4.0935545777<span style="mso-spacerun:yes"> </span>1.4365138741<span style="mso-spacerun:yes"> </span>0.8956151189</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.6463652059<span style="mso-spacerun:yes"> </span>0.1611020148<span style="mso-spacerun:yes"> </span>5.4457192714</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>4.0317667759<span style="mso-spacerun:yes"> </span>4.2794028387<span style="mso-spacerun:yes"> </span>5.4227729757</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.4484610667<span style="mso-spacerun:yes"> </span>8.3209177492<span style="mso-spacerun:yes"> </span>9.7575815724</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.8080246414<span style="mso-spacerun:yes"> </span>4.1649697216<span style="mso-spacerun:yes"> </span>9.8721405723</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.6010973599<span style="mso-spacerun:yes"> </span>2.8432047972<span style="mso-spacerun:yes"> </span>1.0779450577</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.8374274372<span style="mso-spacerun:yes"> </span>6.8754093163<span style="mso-spacerun:yes"> </span>1.0309346215</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>1.4730788651<span style="mso-spacerun:yes"> </span>5.5625061198<span style="mso-spacerun:yes"> </span>5.4623339149</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>3.8263616940<span style="mso-spacerun:yes"> </span>1.4525929549<span style="mso-spacerun:yes"> </span>5.4264055497</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0113699933<span style="mso-spacerun:yes">
</span>0.0452375213<span style="mso-spacerun:yes"> </span>4.5925640028</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3714902617<span style="mso-spacerun:yes">
</span>4.1344067192<span style="mso-spacerun:yes"> </span>4.6281186173</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0024531866<span style="mso-spacerun:yes">
</span>2.7935949087<span style="mso-spacerun:yes"> </span>8.9859749017</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3622933494<span style="mso-spacerun:yes">
</span>6.8993534655<span style="mso-spacerun:yes"> </span>9.0004890517</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>0.0366704669<span style="mso-spacerun:yes">
</span>5.5048852599<span style="mso-spacerun:yes"> </span>0.8373850321</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.4561825083<span style="mso-spacerun:yes">
</span>1.3626927798<span style="mso-spacerun:yes"> </span>0.7392674094</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0099091157<span style="mso-spacerun:yes">
</span>0.0009001890<span style="mso-spacerun:yes"> </span>1.8867395507</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.4250581447<span style="mso-spacerun:yes">
</span>4.1810878894<span style="mso-spacerun:yes"> </span>1.9823609635</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0061572126<span style="mso-spacerun:yes">
</span>2.8155299229<span style="mso-spacerun:yes"> </span>6.3010642533</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.4066136128<span style="mso-spacerun:yes">
</span>6.9388924747<span style="mso-spacerun:yes"> </span>6.3019334298</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0031912603<span style="mso-spacerun:yes">
</span>5.4895516598<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>10.8982508330</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3101365902<span style="mso-spacerun:yes">
</span>1.3864936726<span style="mso-spacerun:yes"> </span>10.8660155462</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0153222391<span style="mso-spacerun:yes">
</span>0.0445647966<span style="mso-spacerun:yes"> </span>8.4896091807</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3781842300<span style="mso-spacerun:yes">
</span>4.1654447039<span style="mso-spacerun:yes"> </span>8.5029846829</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0558973484<span style="mso-spacerun:yes"> </span>2.7829842557 <span style="mso-spacerun:yes"> </span>12.3368301861</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3456220182<span style="mso-spacerun:yes">
</span>6.8576350501<span style="mso-spacerun:yes"> </span>12.2880544584</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>0.0291719471<span style="mso-spacerun:yes">
</span>5.5230985256<span style="mso-spacerun:yes"> </span>4.1279716622</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3677270875<span style="mso-spacerun:yes">
</span>1.4214984887<span style="mso-spacerun:yes"> </span>4.1314449321</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>0.0424300506<span style="mso-spacerun:yes"> </span>0.0398464253<span style="mso-spacerun:yes"> </span>11.1097531881</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3549648112<span style="mso-spacerun:yes">
</span>4.1716377776<span style="mso-spacerun:yes"> </span>11.2014283475</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>0.0805638229<span style="mso-spacerun:yes">
</span>2.7681748826<span style="mso-spacerun:yes"> </span>2.2398208298</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3781477031<span style="mso-spacerun:yes">
</span>6.8971203480<span style="mso-spacerun:yes"> </span>2.2506108284</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>-0.0221075583<span style="mso-spacerun:yes"> </span>5.5379136555<span style="mso-spacerun:yes"> </span>6.8061981851</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>Al<span style="mso-spacerun:yes">
</span>2.3970377027<span style="mso-spacerun:yes">
</span>1.4112871616<span style="mso-spacerun:yes"> </span>6.8210583313</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END COORD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END SUBSYS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>STRESS_TENSOR ANALYTICAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">&END FORCE_EVAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">&GLOBAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>PROJECT al2o3</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RUN_TYPE MD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">&END GLOBAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">&MOTION</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&MD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ENSEMBLE NVT </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>STEPS 5000</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>TIMESTEP 0.1<span style="mso-spacerun:yes"> </span></span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>TEMPERATURE 300.0</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&THERMOSTAT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>REGION GLOBAL </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&NOSE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>LENGTH 1 </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>YOSHIDA 3<span style="mso-spacerun:yes"> </span></span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>TIMECON <span style="mso-spacerun:yes"> </span>10000. </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>MTS 100 </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END NOSE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END THERMOSTAT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END MD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&PRINT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&RESTART</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&EACH</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>MD 50</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">&END MOTION</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"> </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">#############################restart
file##############################</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"># Version information for this restart file
</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>#
current date 2020-01-08 22:13:35.359</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>#
current working dir
/home/dell/Documents/zhanglibin/program/Python/insert_atoms-3</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>#
Program compiled at<span style="mso-spacerun:yes"> </span>2019</span><span style="font-family:宋体;mso-ascii-font-family:Calibri;mso-ascii-theme-font:minor-latin;
mso-fareast-theme-font:minor-fareast;mso-hansi-font-family:Calibri;mso-hansi-theme-font:
minor-latin">年</span><span lang="EN-US"> 07</span><span style="font-family:宋体;
mso-ascii-font-family:Calibri;mso-ascii-theme-font:minor-latin;mso-fareast-theme-font:
minor-fareast;mso-hansi-font-family:Calibri;mso-hansi-theme-font:minor-latin">月</span><span lang="EN-US"> 07</span><span style="font-family:宋体;mso-ascii-font-family:Calibri;
mso-ascii-theme-font:minor-latin;mso-fareast-theme-font:minor-fareast;
mso-hansi-font-family:Calibri;mso-hansi-theme-font:minor-latin">日</span> <span style="font-family:宋体;mso-ascii-font-family:Calibri;mso-ascii-theme-font:minor-latin;
mso-fareast-theme-font:minor-fareast;mso-hansi-font-family:Calibri;mso-hansi-theme-font:
minor-latin">星期日</span><span lang="EN-US"> 07:43:07 CST</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>#
Program compiled on<span style="mso-spacerun:yes"> </span>dell-PowerEdge-T630</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>#
Program compiled for<span style="mso-spacerun:yes">
</span>local</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>#
Source code revision number<span style="mso-spacerun:yes">
</span>svn:18464</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>&GLOBAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>PROJECT_NAME al2o3</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RUN_TYPE<span style="mso-spacerun:yes"> </span>MD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>&END GLOBAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>&MOTION</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&MD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ENSEMBLE<span style="mso-spacerun:yes"> </span>NVT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>STEPS<span style="mso-spacerun:yes"> </span>5000</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>TIMESTEP<span style="mso-spacerun:yes">
</span>9.9999999999999992E-02</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>STEP_START_VAL<span style="mso-spacerun:yes"> </span>5000</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>TIME_START_VAL<span style="mso-spacerun:yes">
</span>5.0000000000002660E+02</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ECONS_START_VAL<span style="mso-spacerun:yes">
</span>-1.2895603149249308E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>TEMPERATURE<span style="mso-spacerun:yes">
</span>3.0000000000000000E+02</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&THERMOSTAT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>REGION<span style="mso-spacerun:yes"> </span>GLOBAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&NOSE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>LENGTH<span style="mso-spacerun:yes"> </span>1</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>YOSHIDA<span style="mso-spacerun:yes"> </span>3</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>TIMECON<span style="mso-spacerun:yes"> </span>9.9999999999999982E+03</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>MTS<span style="mso-spacerun:yes"> </span>100</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&COORD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>4.4929101034043538E-03</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END COORD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&VELOCITY</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>2.5968167624076281E-07</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END VELOCITY</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&MASS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>2.8740019641650124E+10</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END MASS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&FORCE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>3.3308416588440516E-12</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END FORCE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END NOSE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END THERMOSTAT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&AVERAGES<span style="mso-spacerun:yes"> </span>T</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&RESTART_AVERAGES</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ITIMES_START<span style="mso-spacerun:yes"> </span>1</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVECPU<span style="mso-spacerun:yes"> </span>8.4568950926942853E-03</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEHUGONIOT<span style="mso-spacerun:yes">
</span>0.0000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVETEMP_BARO<span style="mso-spacerun:yes">
</span>0.0000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEPOT<span style="mso-spacerun:yes"> </span>-1.3034862008742211E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEKIN <span style="mso-spacerun:yes"> </span>1.3821606127227268E-01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVETEMP<span style="mso-spacerun:yes"> </span>4.9316528907100150E+02</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEKIN_QM<span style="mso-spacerun:yes">
</span>0.0000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVETEMP_QM<span style="mso-spacerun:yes">
</span>0.0000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEVOL<span style="mso-spacerun:yes"> </span>1.3236008873879447E+04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVECELL_A<span style="mso-spacerun:yes">
</span>8.9932063347558096E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVECELL_B<span style="mso-spacerun:yes">
</span>1.5576634112536917E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVECELL_C<span style="mso-spacerun:yes">
</span>9.4486306644281882E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEALPHA<span style="mso-spacerun:yes">
</span>9.0000000000000000E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEBETA<span style="mso-spacerun:yes"> </span>9.0000000000000000E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVEGAMMA<span style="mso-spacerun:yes"> </span>9.0000000000000000E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVE_ECONS<span style="mso-spacerun:yes">
</span>-8.3422075825544482E-03</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVE_PRESS<span style="mso-spacerun:yes">
</span>3.8989536528213948E+03</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>AVE_PXX<span style="mso-spacerun:yes"> </span>1.0752360571496547E+04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END RESTART_AVERAGES</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END AVERAGES</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END MD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&PRINT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&RESTART<span style="mso-spacerun:yes"> </span>SILENT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&EACH</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>MD<span style="mso-spacerun:yes"> </span>50</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END EACH</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END RESTART</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END PRINT</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>&END MOTION</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>&FORCE_EVAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>METHOD<span style="mso-spacerun:yes"> </span>FIST</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>STRESS_TENSOR<span style="mso-spacerun:yes"> </span>ANALYTICAL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&MM</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&FORCEFIELD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&NONBONDED</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ATOMS AL AL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A<span style="mso-spacerun:yes"> </span>2.5180000000000000E+14</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B<span style="mso-spacerun:yes"> </span>1.0925000000000001E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C<span style="mso-spacerun:yes"> </span>2.0129999999999998E+06</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RCUT<span style="mso-spacerun:yes"> </span>8.5000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ATOMS AL O</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A<span style="mso-spacerun:yes"> </span>1.2870000000000000E+10</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B<span style="mso-spacerun:yes"> </span>8.3499999999999996E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C<span style="mso-spacerun:yes"> </span>5.0000000000000000E+03</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RCUT<span style="mso-spacerun:yes"> </span>8.5000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ATOMS O O</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A<span style="mso-spacerun:yes"> </span>1.1360000000000002E+07</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B<span style="mso-spacerun:yes"> </span>2.7599999999999998E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C<span style="mso-spacerun:yes"> </span>2.0230000000000002E+06</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>RCUT<span style="mso-spacerun:yes"> </span>8.5000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END WILLIAMS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END NONBONDED</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ATOM AL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>CHARGE<span style="mso-spacerun:yes"> </span>1.2000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ATOM O</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>CHARGE<span style="mso-spacerun:yes"> </span>-8.0000000000000004E-01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END CHARGE</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END FORCEFIELD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&POISSON</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&EWALD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>EWALD_TYPE<span style="mso-spacerun:yes"> </span>SPME</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>ALPHA<span style="mso-spacerun:yes"> </span>4.1176000000000001E-01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>GMAX<span style="mso-spacerun:yes"> </span>10 20 100</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>O_SPLINE<span style="mso-spacerun:yes"> </span>6</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END EWALD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END POISSON</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END MM</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&SUBSYS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&CELL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>A<span style="mso-spacerun:yes"> </span>4.7589998245000000E+00<span style="mso-spacerun:yes"> </span>0.0000000000000000E+00<span style="mso-spacerun:yes"> </span>0.0000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>B<span style="mso-spacerun:yes"> </span>0.0000000000000000E+00<span style="mso-spacerun:yes"> </span>8.2427997589000004E+00<span style="mso-spacerun:yes"> </span>0.0000000000000000E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>C<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>0.0000000000000000E+00<span style="mso-spacerun:yes"> </span>0.0000000000000000E+00<span style="mso-spacerun:yes"> </span>5.0000000000000007E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>MULTIPLE_UNIT_CELL<span style="mso-spacerun:yes"> </span>1 1 1</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END CELL</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&COORD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"> </span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>8.1538769817395507E-01<span style="mso-spacerun:yes">
</span>7.1421510807510522E+00<span style="mso-spacerun:yes">
</span>3.1735736208844640E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.0361789112662394E+00<span style="mso-spacerun:yes"> </span>2.7778093578782843E+00<span style="mso-spacerun:yes"> </span>3.0066437249544977E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>8.0353416439540881E-01<span style="mso-spacerun:yes">
</span>1.5128590920442921E+00<span style="mso-spacerun:yes">
</span>7.6386384724585774E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.2342937442147588E+00<span style="mso-spacerun:yes">
</span>5.4975327112861727E+00<span style="mso-spacerun:yes">
</span>7.6781506890676647E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>5.8225821465176519E-01<span style="mso-spacerun:yes">
</span>3.8072930011024164E+00 <span style="mso-spacerun:yes"> </span>1.1898545715053386E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.4133390833648858E+00<span style="mso-spacerun:yes">
</span>3.7401484612820596E-01<span style="mso-spacerun:yes">
</span>1.2209764506552022E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>7.3551457785801000E-01<span style="mso-spacerun:yes">
</span>1.4058173150577216E+00<span style="mso-spacerun:yes">
</span>3.2549867248552680E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.1213410649855327E+00<span style="mso-spacerun:yes">
</span>5.4913312195586066E+00<span style="mso-spacerun:yes">
</span>3.0238108761218467E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>6.9757949337773362E-01<span style="mso-spacerun:yes">
</span>3.9842886533631292E+00<span style="mso-spacerun:yes">
</span>7.6358537936397370E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.1867908752222855E+00<span style="mso-spacerun:yes">
</span>8.0924641978288108E+00<span style="mso-spacerun:yes">
</span>7.8336087949048423E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>6.3713865396409730E-01<span style="mso-spacerun:yes">
</span>6.6759081374002536E+00<span style="mso-spacerun:yes"> </span>1.2205820720592147E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>2.8311851208042111E+00<span style="mso-spacerun:yes">
</span>2.8930454374893979E+00<span style="mso-spacerun:yes">
</span>1.2350521831113561E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>8.8796278487252500E-01<span style="mso-spacerun:yes">
</span>4.2815188440500371E+00<span style="mso-spacerun:yes">
</span>3.0797874405844539E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.3424545398655630E+00<span style="mso-spacerun:yes">
</span>1.2837347922353551E-01<span style="mso-spacerun:yes">
</span>3.1772017488935953E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.0620775099228983E+00<span style="mso-spacerun:yes">
</span>6.7920184936688841E+00<span style="mso-spacerun:yes">
</span>7.7129840519054618E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.3391080441017524E+00<span style="mso-spacerun:yes">
</span>2.7184388588122417E+00<span style="mso-spacerun:yes">
</span>7.6333325324016599E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.0416611054464928E+00<span style="mso-spacerun:yes">
</span>9.9503364918010573E-01<span style="mso-spacerun:yes">
</span>1.2395293393974267E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>2.9728156920557871E+00<span style="mso-spacerun:yes">
</span>5.5697752105478306E+00<span style="mso-spacerun:yes">
</span>1.2365320708269641E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.5468848221227602E+00<span style="mso-spacerun:yes">
</span>5.3345334762849799E+00<span style="mso-spacerun:yes">
</span>9.9258702001644767E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>4.0386165014964996E+00<span style="mso-spacerun:yes">
</span>1.3706527976165135E+00<span style="mso-spacerun:yes">
</span>1.0090144993577862E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.8308325640197713E+00<span style="mso-spacerun:yes">
</span>8.7675874017928965E+00<span style="mso-spacerun:yes">
</span>1.1115187907360660E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.6361724920244147E+00<span style="mso-spacerun:yes">
</span>3.8582580701707312E+00<span style="mso-spacerun:yes">
</span>9.5833667992109162E-01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.5763505488122860E+00<span style="mso-spacerun:yes">
</span>2.7601647195470078E+00<span style="mso-spacerun:yes">
</span>5.4239151887436119E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>4.0063773368183382E+00<span style="mso-spacerun:yes">
</span>6.7909278530808370E+00<span style="mso-spacerun:yes">
</span>5.3061761849774332E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.6016430376728588E+00<span style="mso-spacerun:yes">
</span>2.7244758209786331E+00<span style="mso-spacerun:yes">
</span>9.9507354551411797E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>4.1185441985682010E+00<span style="mso-spacerun:yes">
</span>6.8836456771479693E+00<span style="mso-spacerun:yes">
</span>1.0068073796181714E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.4579221558106303E+00<span style="mso-spacerun:yes">
</span>5.7983294577856226E+00<span style="mso-spacerun:yes"> </span>1.0439713016841581E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>4.2317728268673331E+00<span style="mso-spacerun:yes">
</span>1.2783657883440462E+00<span style="mso-spacerun:yes">
</span>6.3808164783994425E-01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.5981502356529846E+00<span style="mso-spacerun:yes">
</span>1.2018740351779615E-01<span style="mso-spacerun:yes">
</span>5.4297528725640340E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.9572441489842554E+00<span style="mso-spacerun:yes">
</span>4.1297030515914246E+00<span style="mso-spacerun:yes">
</span>5.2593017856377591E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.6022168300348276E+00<span style="mso-spacerun:yes">
</span>8.2409386453044124E+00<span style="mso-spacerun:yes">
</span>9.9650758027119632E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.7997303081999112E+00<span style="mso-spacerun:yes">
</span>4.0060759059753446E+00<span style="mso-spacerun:yes">
</span>9.8822486650099588E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.2246713215214897E+00<span style="mso-spacerun:yes">
</span>3.2498520063740832E+00<span style="mso-spacerun:yes">
</span>8.6903890340672263E-01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>4.0417893542633987E+00<span style="mso-spacerun:yes">
</span>7.0132461649250750E+00<span style="mso-spacerun:yes">
</span>1.0597643389525204E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>1.5194229482482271E+00<span style="mso-spacerun:yes">
</span>5.5647360879990009E+00<span style="mso-spacerun:yes">
</span>5.2969821766957690E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>3.8177869764668091E+00<span style="mso-spacerun:yes">
</span>1.3653612995893953E+00<span style="mso-spacerun:yes">
</span>5.4330232506360083E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>1.4148282345211783E-02<span style="mso-spacerun:yes">
</span>8.5009190302278145E-02<span style="mso-spacerun:yes">
</span>4.4311321751095063E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.2928966293009010E+00<span style="mso-spacerun:yes">
</span>4.0659507999084665E+00<span style="mso-spacerun:yes">
</span>4.3801466640510833E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>-1.2168465793944057E-03<span style="mso-spacerun:yes">
</span>2.8021670887342367E+00<span style="mso-spacerun:yes">
</span>8.8898636923989667E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.6009148687446526E+00<span style="mso-spacerun:yes">
</span>6.7115814211404832E+00<span style="mso-spacerun:yes">
</span>8.9806771714130385E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>-1.9434971277155999E-01<span style="mso-spacerun:yes">
</span>5.2938109799981614E+00<span style="mso-spacerun:yes">
</span>1.5307361417043555E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.6626399819753073E+00<span style="mso-spacerun:yes">
</span>2.1700244760018079E+00<span style="mso-spacerun:yes">
</span>6.4362977809919197E-01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.7307277075103875E-01<span style="mso-spacerun:yes">
</span>1.2367130447654130E-01<span style="mso-spacerun:yes">
</span>1.8739886626820061E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.2276937236565448E+00<span style="mso-spacerun:yes">
</span>4.3500065487517716E+00<span style="mso-spacerun:yes">
</span>1.8363026666112665E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>8.1633552834300890E-03<span style="mso-spacerun:yes">
</span>2.8414411843338678E+00<span style="mso-spacerun:yes">
</span>6.3766380556785034E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.4737357060138239E+00<span style="mso-spacerun:yes"> </span>6.6700318065722950E+00<span style="mso-spacerun:yes"> </span>6.4137374457464338E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>-3.7288913255992581E-02<span style="mso-spacerun:yes">
</span>5.4140308912480641E+00<span style="mso-spacerun:yes">
</span>1.1059083564207269E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.3913715997215048E+00<span style="mso-spacerun:yes">
</span>1.4409618585886730E+00<span style="mso-spacerun:yes">
</span>1.1131930247510473E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.5049460142282531E-01<span style="mso-spacerun:yes">
</span>1.3905100715134955E-01<span style="mso-spacerun:yes">
</span>8.6569009003102586E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.2888355081046359E+00<span style="mso-spacerun:yes">
</span>3.9058469629932526E+00<span style="mso-spacerun:yes">
</span>8.6908729457034752E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>-3.7299080784877009E-01<span style="mso-spacerun:yes">
</span>2.1025159868949310E+00<span style="mso-spacerun:yes">
</span>1.2202819922470376E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.1991941613411625E+00<span style="mso-spacerun:yes">
</span>7.4020115253068255E+00<span style="mso-spacerun:yes"> </span>1.2579467316547628E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>-9.1056878517587606E-02<span style="mso-spacerun:yes">
</span>5.5524259467668751E+00<span style="mso-spacerun:yes">
</span>4.0983262002353049E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.4124741260952050E+00<span style="mso-spacerun:yes">
</span>1.4043199241595739E+00<span style="mso-spacerun:yes">
</span>4.1581811035287846E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.6722741210550194E-01<span style="mso-spacerun:yes">
</span>-6.3522243375827195E-02<span style="mso-spacerun:yes">
</span>1.1187567941055391E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.3583910139033710E+00<span style="mso-spacerun:yes">
</span>4.2560751940752723E+00<span style="mso-spacerun:yes">
</span>1.1148187849014626E+01</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>6.9787124823122465E-02<span style="mso-spacerun:yes">
</span>2.4568859445369609E+00<span style="mso-spacerun:yes">
</span>1.9084168648931690E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.3381700410585458E+00<span style="mso-spacerun:yes">
</span>7.2181739561473783E+00<span style="mso-spacerun:yes">
</span>1.8851316702078256E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al <span style="mso-spacerun:yes"> </span>1.1074419912610499E-01<span style="mso-spacerun:yes"> </span>5.5230075602613509E+00<span style="mso-spacerun:yes"> </span>6.6222287944227123E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">Al<span style="mso-spacerun:yes">
</span>2.3746453520279243E+00<span style="mso-spacerun:yes">
</span>1.4101783747752916E+00<span style="mso-spacerun:yes">
</span>6.6131355282229967E+00</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US">O<span style="mso-spacerun:yes">
</span>0.2312752625376069<span style="mso-spacerun:yes">
</span>1.1343035619292914<span style="mso-spacerun:yes"> </span>50 #one atom added</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END COORD</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&VELOCITY</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>5.1875045922156276E-05<span style="mso-spacerun:yes">
</span>-3.4310741681474437E-05<span style="mso-spacerun:yes">
</span>1.7861469879547549E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>2.4253131130780491E-04<span style="mso-spacerun:yes">
</span>3.3475886500034045E-04<span style="mso-spacerun:yes">
</span>-4.8854756036451926E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.1410975560011851E-04<span style="mso-spacerun:yes">
</span>1.0225530256591602E-04<span style="mso-spacerun:yes">
</span>8.4821943489379336E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.1681835296228760E-04<span style="mso-spacerun:yes">
</span>-1.2352479556692765E-04<span style="mso-spacerun:yes">
</span>2.8826107404801273E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>4.3102303300290574E-04<span style="mso-spacerun:yes">
</span>1.8090992677997897E-04<span style="mso-spacerun:yes">
</span>1.6643411956830182E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-3.4769354728737394E-04<span style="mso-spacerun:yes">
</span>-1.8380654679487217E-04<span style="mso-spacerun:yes">
</span>-2.1400291115121901E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-2.1584257163886718E-04<span style="mso-spacerun:yes">
</span>2.9801589225294302E-04<span style="mso-spacerun:yes">
</span>7.3757220352222124E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>4.7756224179359810E-05<span style="mso-spacerun:yes">
</span>2.0301427594322669E-04<span style="mso-spacerun:yes">
</span>3.1970850296907849E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.0460165559975634E-06<span style="mso-spacerun:yes">
</span>-3.8670782061857995E-04<span style="mso-spacerun:yes">
</span>-5.0871419143011011E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>2.2689242941003446E-04<span style="mso-spacerun:yes">
</span>2.9805735664245565E-04<span style="mso-spacerun:yes">
</span>-4.2230329047369199E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>6.1881415476247646E-04<span style="mso-spacerun:yes">
</span>1.9372521042636649E-05<span style="mso-spacerun:yes">
</span>-3.1214454563819124E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>7.6551391783590480E-05<span style="mso-spacerun:yes">
</span>-2.2803487327509176E-04<span style="mso-spacerun:yes">
</span>6.4143959573777749E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-7.4926430689812597E-05<span style="mso-spacerun:yes">
</span>-3.2541168430956946E-04<span style="mso-spacerun:yes">
</span>-7.9810624547096680E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-4.9021952640455375E-05<span style="mso-spacerun:yes">
</span>-1.0266802492302763E-04<span style="mso-spacerun:yes">
</span>-5.3961810000473630E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.5666852930359508E-05<span style="mso-spacerun:yes">
</span>2.7113158215614748E-04<span style="mso-spacerun:yes">
</span>-3.3130995644363128E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-9.2666340559591971E-05<span style="mso-spacerun:yes">
</span>1.1897998533678080E-04<span style="mso-spacerun:yes">
</span>2.6693287397808142E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.7199910214210103E-04<span style="mso-spacerun:yes">
</span>-3.6396170553945747E-04<span style="mso-spacerun:yes">
</span>-8.1077978317228589E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-5.8996071646282435E-05<span style="mso-spacerun:yes">
</span>-2.8429127505552300E-04<span style="mso-spacerun:yes">
</span>-3.1265857226807489E-06</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>3.4111770006054973E-04<span style="mso-spacerun:yes">
</span>2.5780205467415600E-04<span style="mso-spacerun:yes">
</span>5.3738118728873798E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-7.2554362362421844E-05<span style="mso-spacerun:yes">
</span>2.6969935659509013E-04<span style="mso-spacerun:yes">
</span>-1.5943512021976365E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.6770650006434203E-05<span style="mso-spacerun:yes">
</span>1.4242564259973881E-04<span style="mso-spacerun:yes">
</span>1.8413796352434792E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>3.3573440829235947E-04<span style="mso-spacerun:yes">
</span>-2.1436205783490996E-04<span style="mso-spacerun:yes">
</span>-1.3030897738677957E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-8.6206483566880421E-05<span style="mso-spacerun:yes">
</span>2.4117455687950500E-04<span style="mso-spacerun:yes">
</span>1.8795381779985879E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>2.5276312480754053E-04<span style="mso-spacerun:yes">
</span>-1.0096678297079364E-04<span style="mso-spacerun:yes">
</span>3.1492946212155400E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.9108921710739925E-04<span style="mso-spacerun:yes">
</span>-1.9131175373491552E-04<span style="mso-spacerun:yes">
</span>9.0847099663145702E-07</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-2.8417794349092513E-04<span style="mso-spacerun:yes">
</span>-1.9389564925098946E-05<span style="mso-spacerun:yes">
</span>1.3292098460469608E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.1193961439005537E-04<span style="mso-spacerun:yes">
</span>-1.2963660538014380E-04<span style="mso-spacerun:yes">
</span>-1.8860548058652259E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.6667795374865189E-04<span style="mso-spacerun:yes">
</span>-3.0726463511118415E-04<span style="mso-spacerun:yes">
</span>1.9835096472613301E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-3.6224722380875032E-05<span style="mso-spacerun:yes">
</span>5.3598562959127657E-04<span style="mso-spacerun:yes"> </span>1.6694536172639531E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-4.8219451791215340E-05<span style="mso-spacerun:yes">
</span>3.3307486387790036E-04<span style="mso-spacerun:yes">
</span>2.2608085685577704E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-8.8345801373403639E-05<span style="mso-spacerun:yes">
</span>-1.5141573803885693E-04<span style="mso-spacerun:yes">
</span>-8.3308954129076117E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-6.3739122502984216E-04<span style="mso-spacerun:yes">
</span>4.7593347916243065E-04<span style="mso-spacerun:yes"> </span>1.7180105017228949E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.0200382320749557E-04<span style="mso-spacerun:yes">
</span>3.3206518245785160E-04<span style="mso-spacerun:yes">
</span>-3.6521645969526586E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>2.0801233264638688E-04<span style="mso-spacerun:yes">
</span>2.2575827110357102E-04<span style="mso-spacerun:yes">
</span>-2.2766215325100949E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-3.9234578327024662E-04<span style="mso-spacerun:yes">
</span>-3.1320112678579284E-04<span style="mso-spacerun:yes">
</span>2.2150484152469755E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.9355078194518860E-04<span style="mso-spacerun:yes">
</span>7.9395917659539646E-05<span style="mso-spacerun:yes">
</span>-2.9157586023485095E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>6.4191589673084920E-05<span style="mso-spacerun:yes">
</span>-7.9401910466276408E-05<span style="mso-spacerun:yes">
</span>-1.4973116615308725E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-5.9914028722486620E-06<span style="mso-spacerun:yes">
</span>1.8276550757128409E-04<span style="mso-spacerun:yes">
</span>3.9823313979583892E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.0194903759639861E-04<span style="mso-spacerun:yes">
</span>-2.1726403821095277E-04<span style="mso-spacerun:yes">
</span>1.5932896918209661E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.9590684856666261E-04<span style="mso-spacerun:yes">
</span>1.8442560744538891E-04<span style="mso-spacerun:yes">
</span>1.6120932875746206E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>6.7098828218424317E-05<span style="mso-spacerun:yes">
</span>-3.2093209905381827E-04<span style="mso-spacerun:yes">
</span>2.6959822186514736E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>5.9136554405867180E-05<span style="mso-spacerun:yes">
</span>-1.0200199513139859E-04<span style="mso-spacerun:yes">
</span>2.9938168557267262E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-2.6295003251022316E-04<span style="mso-spacerun:yes">
</span>2.6860947860425535E-04<span style="mso-spacerun:yes">
</span>-7.2900050479329616E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.7421379982831298E-04<span style="mso-spacerun:yes">
</span>-5.8961014763060302E-05<span style="mso-spacerun:yes">
</span>-1.6164237505677127E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>8.8587592152503596E-05<span style="mso-spacerun:yes">
</span>-3.6849519809681222E-04<span style="mso-spacerun:yes">
</span>2.1677011255655113E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>2.1426945110325060E-04<span style="mso-spacerun:yes">
</span>-5.2808353387562614E-05<span style="mso-spacerun:yes">
</span>-1.8402886118271738E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.8522746699310434E-04<span style="mso-spacerun:yes">
</span>-1.2978365397526580E-04<span style="mso-spacerun:yes">
</span>-1.6533122411808259E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.0235668322062688E-04<span style="mso-spacerun:yes">
</span>2.3907889971997191E-04<span style="mso-spacerun:yes">
</span>3.6162834339658110E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-3.2947041885885170E-05<span style="mso-spacerun:yes">
</span>7.5210030501746846E-05<span style="mso-spacerun:yes">
</span>-2.9810492552520708E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.8621020932994535E-04<span style="mso-spacerun:yes">
</span>1.4657536553703055E-04<span style="mso-spacerun:yes">
</span>-1.2022531030049502E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.2591586501041653E-04<span style="mso-spacerun:yes">
</span>6.3300244138249500E-05<span style="mso-spacerun:yes">
</span>9.4913429206541569E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.4025694914101153E-04<span style="mso-spacerun:yes">
</span>-1.4607752664129244E-04<span style="mso-spacerun:yes">
</span>1.7850123340753220E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.1413230041069881E-04<span style="mso-spacerun:yes">
</span>8.6542780616966127E-05<span style="mso-spacerun:yes">
</span>-1.5233520253006796E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-8.2053137358992855E-05<span style="mso-spacerun:yes">
</span>1.1448101386177840E-04<span style="mso-spacerun:yes">
</span>-2.0505850511085740E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.7264812569244744E-04<span style="mso-spacerun:yes">
</span>7.6214339627326451E-05<span style="mso-spacerun:yes">
</span>1.9297726999145005E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>1.8020009310761218E-05<span style="mso-spacerun:yes">
</span>-2.3546754588191918E-04<span style="mso-spacerun:yes">
</span>-1.0449029404271647E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-1.3687571494859103E-05<span style="mso-spacerun:yes">
</span>7.1477467497327410E-05<span style="mso-spacerun:yes">
</span>-5.5996081332463656E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-5.0346662152787931E-05<span style="mso-spacerun:yes">
</span>-2.1790940356861051E-04<span style="mso-spacerun:yes"> </span>-4.3829398456262820E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>-2.4573827836861571E-04<span style="mso-spacerun:yes">
</span>-1.0272323465931772E-04<span style="mso-spacerun:yes">
</span>-1.3788391681506250E-04</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>9.6117516307979810E-05<span style="mso-spacerun:yes">
</span>-2.2373444995655664E-04<span style="mso-spacerun:yes">
</span>-5.3094130317377010E-05</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>0<span style="mso-spacerun:yes">
</span>0<span style="mso-spacerun:yes"> </span>-10 #one atom added</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END VELOCITY</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&TOPOLOGY</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>NUMBER_OF_ATOMS<span style="mso-spacerun:yes"> </span>61</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>MULTIPLE_UNIT_CELL<span style="mso-spacerun:yes"> </span>1 1 1</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END TOPOLOGY</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes">
</span>&END SUBSYS</span></p><p class="separator" style="text-align: center; clear: both;">
</p><p><span lang="EN-US"><span style="mso-spacerun:yes"> </span>&END FORCE_EVAL</span></p><p class="separator" style="text-align: center; clear: both;">
<b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></p><p class="separator" style="text-align: center; clear: both;"><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></p><p><span lang="EN-US"><span style="mso-spacerun:yes"><br></span></span></p>
</div>