<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"> <span><div><span><div class="ydp2935f40fnova-e-text ydp2935f40fnova-e-text--size-m ydp2935f40fnova-e-text--family-sans-serif ydp2935f40fnova-e-text--spacing-s ydp2935f40fnova-e-text--color-inherit ydp2935f40fredraft-text" style="border: 0px; margin: 0px 0px 15px; padding: 0px; color: rgb(17, 17, 17); font-family: Roboto, Arial, sans-serif; font-size: 14px; line-height: 1.3;"><span style="background-color: rgb(255, 255, 255);">I am trying to do structure optimization for clusters of Ca3(PO4)2</span></div><div class="ydp2935f40fnova-e-text ydp2935f40fnova-e-text--size-m ydp2935f40fnova-e-text--family-sans-serif ydp2935f40fnova-e-text--spacing-s ydp2935f40fnova-e-text--color-inherit ydp2935f40fredraft-text" style="border: 0px; margin: 0px; padding: 0px; color: rgb(17, 17, 17); font-family: Roboto, Arial, sans-serif; font-size: 14px; line-height: 1.3;" dir="" data-setdir="true"><span style="background-color: rgb(255, 255, 255);">Here is my Input file but it gives me errors !?</span></div></span><br></div><div>&control</div><div>calculation = 'relax',</div><div>restart_mode='from_scratch',</div><div>prefix='POSNER', <span style="white-space: pre-wrap;"> </span></div><div>pseudo_dir = '/home/fedaa/pslibrary/pbe/PSEUDOPOTENTIALS',</div><div>outdir='/home/fedaa/molecules/POSNER' </div><div>nstep=100 </div><div>/</div><div>&system</div><div>ibrav= 0, </div><div>celldm(1) = 1.44 ,</div><div>nat= 39, </div><div>ntyp= 3, </div><div>ecutwfc = 29.39944706, </div><div>occupation = 'smearing',</div><div>smearing='mp'</div><div>/</div><div>&electrons</div><div>mixing_mode = 'plain'</div><div>mixing_beta = 0.25</div><div>conv_thr = 1.0d-8</div><div>/</div><div>&ions</div><div>ion_dynamics = 'bfgs'</div><div>/</div><div>&cell</div><div>cell_dynamics='bfgs'</div><div>/</div><div>ATOMIC_SPECIES</div><div> Ca 40.077999 Ca.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div> P 30.973801 P.pbe-nl-kjpaw_psl.1.0.0.UPF</div><div> O 15.999400 O.pbe-nl-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS {angstrom}</div><div> </div><div>Ca 5.331893237 3.078363839 3.945982462</div><div>Ca 7.642749451 1.582212871 1.073672662</div><div>Ca 2.880749721 1.825179137 1.073672662</div><div>Ca 5.472164544 5.827708743 1.073672662</div><div>Ca 7.587479101 4.196171199 10.555573422</div><div>Ca 3.236045403 4.472864052 10.555573422</div><div>Ca -0.097498902 2.925273574 7.851053061</div><div>Ca 5.172139211 0.566065501 10.555573422</div><div>Ca 7.616548553 4.080363035 6.428594062</div><div>Ca 3.321803488 4.555943019 6.428594062</div><div>Ca 2.847276128 7.688027439 7.851053061</div><div>Ca -2.749777226 7.856900491 7.851053061</div><div>Ca 0.115078137 3.776832979 4.231584001</div><div>Ca 5.057311674 0.598794698 6.428594062</div><div>Ca -2.118593668 7.247023672 4.231584001</div><div>Ca 2.003515531 7.446344852 4.231584001</div><div>Ca 5.527120313 6.758800836 12.961011258</div><div>Ca 8.421620972 1.069073733 12.961011258</div><div>Ca 2.046922431 1.407226182 12.961011258</div><div>Ca 0.000000000 0.000000000 10.461753571</div><div>Ca 0.000000000 0.000000000 3.116452421</div><div>Ca -0.000005332 6.156736913 16.971077250</div><div>Ca 2.310866877 4.660576710 14.098806526</div><div>Ca -2.451132853 4.903542976 14.098806526</div><div>Ca 0.140281971 8.906072582 14.098806526</div><div>Ca 2.255591196 7.274544273 23.580668210</div><div>Ca -2.095847834 7.551227891 23.580668210</div><div>Ca 5.234389003 6.003646648 20.876147849</div><div>Ca -0.159743362 3.644429339 23.580668210</div><div>Ca 2.284660648 7.158736109 19.453727925</div><div>Ca -2.010089749 7.634306858 19.453727925</div><div>Ca 2.847270796 1.531290526 20.876147849</div><div>Ca 7.914003916 1.700163578 20.876147849</div><div>Ca 5.446966042 6.855206053 17.256717865</div><div>Ca -0.274570900 3.677158537 19.453727925</div><div>Ca 8.545187474 1.090286760 17.256717865</div><div>Ca 2.003510199 1.289607939 17.256717865</div><div>Ca 5.527114981 0.602063923 25.986106046</div><div>Ca 3.089733067 4.147446807 25.986106046</div><div>Ca 7.378815667 4.485590021 25.986106046</div><div>Ca 5.331893237 3.078363839 23.486848359</div><div>Ca 5.331893237 3.078363839 16.141586285</div><div>Ca 0.000000000 0.000000000 29.996211114</div><div>Ca -3.021031691 7.738949784 27.123901314</div><div>Ca 2.880744389 7.981916050 27.123901314</div><div>Ca 0.140271307 2.749344904 27.123901314</div><div>Ca 2.255585864 1.117807360 36.605802074</div><div>Ca 8.567933308 1.394490978 36.605802074</div><div>Ca -0.097504234 9.082010487 33.901242637</div><div>Ca 5.172144543 6.722802413 36.605802074</div><div>Ca 2.284665980 1.001999196 32.478822713</div><div>Ca 8.653691393 1.477569945 32.478822713</div><div>Ca -2.484611777 4.609654365 33.901242637</div><div>Ca 2.582116011 4.778536652 33.901242637</div><div>Ca 5.446971374 0.698469140 30.281812653</div><div>Ca 5.057322337 6.755522375 32.478822713</div><div>Ca 3.213294237 4.168650599 30.281812653</div><div>Ca 7.335398104 4.367981013 30.281812653</div><div>Ca 0.195227076 3.680436997 39.011239910</div><div>Ca -2.242149506 7.225810646 39.011239910</div><div>Ca 2.046922431 7.563953860 39.011239910</div><div>Ca -0.000005332 6.156736913 36.511943147</div><div>Ca -0.000005332 6.156736913 29.166681073</div><div>P 5.331887905 9.235100752 0.101947519</div><div>P 8.155629080 1.170964600 5.205536438</div><div>P 2.268158455 1.586636485 5.205536438</div><div>P 5.571876180 6.477499667 5.205536438</div><div>P -0.148205156 3.254504916 11.641281284</div><div>P 2.587501218 7.479508099 11.641281284</div><div>P -2.439312057 7.736197724 11.641281284</div><div>P -0.000005332 6.156736913 6.487089821</div><div>P 3.112206974 4.551270058 2.814947225</div><div>P -0.165731072 9.654716025 2.814947225</div><div>P -2.946475903 4.264215421 2.814947225</div><div>P 8.274103629 1.268561145 9.328999019</div><div>P 2.293452932 1.435236243 9.328999019</div><div>P 5.428123150 6.531294129 9.328999019</div><div>P 5.331893237 3.078363839 13.127042307</div><div>P 2.823741175 4.249337674 18.230631226</div><div>P 7.600051692 4.665000324 18.230631226</div><div>P 5.571870848 0.320762754 18.230631226</div><div>P 5.183688081 6.332868754 24.666415147</div><div>P 2.587506550 1.322771186 24.666415147</div><div>P 8.224469085 1.579460811 24.666415147</div><div>P 10.663775810 0.000000000 19.512223684</div><div>P -2.219675599 7.629633897 15.840042014</div><div>P -0.165731072 3.497988347 15.840042014</div><div>P 2.385406670 7.342579260 15.840042014</div><div>P 2.942205061 4.346934219 22.354093808</div><div>P -3.038445637 4.513609317 22.354093808</div><div>P 0.096224581 9.609667203 22.354093808</div><div>P -0.000005332 6.156736913 26.152176171</div><div>P -2.508141398 7.327701513 31.255726014</div><div>P 2.268158455 7.743364162 31.255726014</div><div>P 0.239982943 3.399135828 31.255726014</div><div>P 5.183693413 0.176131842 37.691509936</div><div>P 7.919394455 4.401144260 37.691509936</div><div>P 2.892575848 4.657824650 37.691509936</div><div>P 5.331893237 3.078363839 32.537318473</div><div>P 8.444100211 1.472906219 28.865175877</div><div>P 5.166151501 6.576352186 28.865175877</div><div>P 2.385412002 1.185842347 28.865175877</div><div>P -2.389677513 7.425298057 35.379188596</div><div>P 2.293447600 7.591973156 35.379188596</div><div>P 0.096229913 3.452930290 35.379188596</div><div>O 5.331893237 3.078363839 11.607832807</div><div>O 3.711964385 2.230904818 5.219017425</div><div>O 6.875773371 2.099203047 5.219017425</div><div>O 5.407925958 4.904992887 5.219017425</div><div>O -3.082033821 5.401499608 1.776168827</div><div>O 0.886964885 9.203470532 1.776168827</div><div>O 2.195068936 3.865231363 1.776168827</div><div>O -1.381044278 3.742395288 12.465809684</div><div>O 1.235329113 3.826443940 12.073649738</div><div>O 2.781400653 6.167883679 12.465809684</div><div>O -2.635744139 6.252052388 12.073649738</div><div>O -0.450507205 3.520097178 10.153019440</div><div>O -1.400356376 8.559922536 12.465809684</div><div>O 1.400431022 8.391695940 12.073649738</div><div>O 6.750468673 4.442988501 8.481103576</div><div>O 2.099905401 3.032723971 8.824497518</div><div>O 2.508647927 7.084901479 10.153019440</div><div>O -2.058140723 7.865202847 10.153019440</div><div>O 6.908351206 5.900167344 8.824497518</div><div>O 3.440795230 3.624592343 8.481103576</div><div>O 1.429889703 2.547678009 6.100673947</div><div>O -0.818316828 4.919962985 6.969240237</div><div>O 9.338540403 2.071054459 5.636576331</div><div>O 1.480238720 6.066426863 6.969240237</div><div>O 6.987407108 0.302209437 8.824497518</div><div>O -0.661905896 7.483802421 6.969240237</div><div>O 5.804383815 1.167529142 8.481103576</div><div>O 1.563256215 1.603804537 3.791830311</div><div>O 6.823296930 6.722940940 6.100673947</div><div>O 4.200919834 7.051885994 5.636576331</div><div>O -0.000005332 6.156736913 4.937557870</div><div>O -2.364281730 4.810240753 4.173205468</div><div>O 2.348238080 4.782452335 4.173205468</div><div>O 7.742477082 -0.035518197 6.100673947</div><div>O 2.456203478 0.112160299 5.636576331</div><div>O -1.710954842 3.257192330 2.295284499</div><div>O 5.939205933 7.079378889 3.791830311</div><div>O 5.977595526 10.535153590 0.709138970</div><div>O -0.445356601 4.066205626 2.065482522</div><div>O 0.016043651 8.877508416 4.173205468</div><div>O -1.587772235 7.587688069 2.065482522</div><div>O 3.366554023 6.124774229 2.295284499</div><div>O 8.493217563 0.551908091 3.791830311</div><div>O -1.655599181 9.088234944 2.295284499</div><div>O 2.033128836 6.816307809 2.065482522</div><div>O 6.134912879 8.025875129 0.709138970</div><div>O 5.237257558 5.771328453 10.699058010</div><div>O -3.826743936 8.442941515 11.949390209</div><div>O 3.893285897 8.327687457 11.949390209</div><div>O 3.883155310 9.144273536 0.709138970</div><div>O -0.066541961 1.699572532 11.949390209</div><div>O 8.375942688 2.400156510 8.274082512</div><div>O 7.711376180 1.813838433 10.699058010</div><div>O 3.047029977 1.649933865 10.699058010</div><div>O 4.397207955 6.053700894 8.274082512</div><div>O 3.222513071 0.781243348 8.274082512</div><div>O -0.000005332 6.156736913 24.632927595</div><div>O 9.043846959 5.309268657 18.244112213</div><div>O 1.543890798 5.177566885 18.244112213</div><div>O 5.407925958 -1.251734791 18.244112213</div><div>O 2.249854084 8.479872682 14.801263615</div><div>O 0.886970217 3.046733619 14.801263615</div><div>O -3.136824301 6.943595202 14.801263615</div><div>O 3.950843627 6.820768362 25.490943547</div><div>O 6.567217018 6.904817014 25.098783601</div><div>O 2.781395321 0.011146767 25.490943547</div><div>O 8.028026339 0.095315475 25.098783601</div><div>O 4.881375368 6.598461017 23.178114228</div><div>O 9.263424766 2.403185623 25.490943547</div><div>O 1.400420358 2.234968263 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19.125768736</div><div>O 7.788086051 3.190524138 18.661671119</div><div>O 3.620933063 6.335565404 15.320379287</div><div>O 5.939195269 0.922651211 16.816964175</div><div>O 5.977590194 4.378416677 13.734233758</div><div>O 4.886536636 7.144569465 15.090577310</div><div>O 0.016038319 2.720771503 17.198339332</div><div>O -1.587777567 1.430951156 15.090577310</div><div>O -1.965339214 9.203138068 15.320379287</div><div>O 3.161329658 3.630281165 16.816964175</div><div>O -1.655593850 2.931498032 15.320379287</div><div>O -3.298759069 9.894680883 15.090577310</div><div>O 6.134912879 1.869147452 13.734233758</div><div>O -0.094630347 8.849701527 23.724191873</div><div>O 6.837026542 2.286204602 24.974484997</div><div>O 3.893285897 2.170959779 24.974484997</div><div>O 3.883160642 2.987536623 13.734233758</div><div>O 5.265351276 4.777936371 24.974484997</div><div>O 3.044054783 5.478529584 21.299177301</div><div>O 2.379493607 4.892202272 23.724191873</div><div>O -2.284863260 4.728297704 23.724191873</div><div>O -0.934685282 9.132064733 21.299177301</div><div>O -2.109369502 3.859607187 21.299177301</div><div>O 5.331887905 9.235100752 -1.417301056</div><div>O 3.711959054 8.387641731 31.269246076</div><div>O -3.788002439 8.255930724 31.269246076</div><div>O 0.076043385 1.826629048 31.269246076</div><div>O 2.249859416 2.323135770 27.826397479</div><div>O 6.218852790 6.125097458 27.826397479</div><div>O 7.526951509 0.786867524 27.826397479</div><div>O 3.950848959 0.664031449 38.516038336</div><div>O 6.567211686 0.748080101 38.123878390</div><div>O 8.113283226 3.089519841 38.516038336</div><div>O 2.696138434 3.173688549 38.123878390</div><div>O 4.881380700 0.441724104 36.203248092</div><div>O 3.931531529 5.481549462 38.516038336</div><div>O 6.732313595 5.313332102 38.123878390</div><div>O 1.418591432 1.364615427 34.531332228</div><div>O 2.099905401 9.189451649 34.874687095</div><div>O 7.840546496 4.006528405 36.203248092</div><div>O 3.273752514 4.786839008 36.203248092</div><div>O 1.576457969 2.821803505 34.874687095</div><div>O 3.440805894 9.781320021 34.531332228</div><div>O 1.429889703 8.704405687 32.150863524</div><div>O 4.513565745 1.841599146 33.019468889</div><div>O -1.325235407 8.227782137 31.686765907</div><div>O 6.812121293 2.988063024 33.019468889</div><div>O -3.676363370 6.458946350 34.874687095</div><div>O 4.669976677 4.405438582 33.019468889</div><div>O -4.859381331 7.324256820 34.531332228</div><div>O 1.563250883 7.760541450 29.842058963</div><div>O 1.491403693 3.644577101 32.150863524</div><div>O -1.130962739 3.973522155 31.686765907</div><div>O 5.331893237 3.078363839 30.987786522</div><div>O 2.967611506 1.731876914 30.223434120</div><div>O 7.680120653 1.704088496 30.223434120</div><div>O -2.921293396 6.121218715 32.150863524</div><div>O 2.456198146 6.268897211 31.686765907</div><div>O 3.620927731 0.178828491 28.345513151</div><div>O 0.607312696 4.001015050 29.842058963</div><div>O 0.645702289 7.456789751 26.759328546</div><div>O 4.886531304 0.987832552 28.115711173</div><div>O 5.347931556 5.799135342 30.223434120</div><div>O 3.744110338 4.509324230 28.115711173</div><div>O 8.698441928 3.046401155 28.345513151</div><div>O -2.170563579 6.708645004 29.842058963</div><div>O 3.676294055 6.009871106 28.345513151</div><div>O 7.365022073 3.737943970 28.115711173</div><div>O 0.803030305 4.947511291 26.759328546</div><div>O -0.094625015 2.692964614 36.749286662</div><div>O 1.505143969 5.364568441 37.999579786</div><div>O 9.225168471 5.249323618 37.999579786</div><div>O -1.448732595 6.065900462 26.759328546</div><div>O 5.265351276 -1.378791307 37.999579786</div><div>O -2.287838454 8.556893423 34.324272089</div><div>O -2.952399630 7.970566111 36.749286662</div><div>O 3.047024645 7.806670778 36.749286662</div><div>O -0.934679950 2.975327820 34.324272089</div><div>O 3.222518403 6.937980261 34.324272089</div><div>K_POINTS {automatic} </div><div>3 3 2 0 0 0</div></span><br></div></div></body></html>