I am trying to do structure optimization for clusters of Ca3(PO4)2Here is my
Input file but it gives me errors !?
&controlcalculation = 'relax',restart_mode='from_scratch',prefix='POSNER',
pseudo_dir =
'/home/fedaa/pslibrary/pbe/PSEUDOPOTENTIALS',outdir='/home/fedaa/molecules/POSNER'
nstep=100 /&systemibrav= 0, celldm(1) = 1.44 ,nat= 39, ntyp= 3, ecutwfc =
29.39944706, occupation = 'smearing',smearing='mp'/&electronsmixing_mode =
'plain'mixing_beta = 0.25conv_thr = 1.0d-8/&ionsion_dynamics =
'bfgs'/&cellcell_dynamics='bfgs'/ATOMIC_SPECIES Ca 40.077999
Ca.pbe-spn-kjpaw_psl.1.0.0.UPF P 30.973801 P.pbe-nl-kjpaw_psl.1.0.0.UPF O
15.999400 O.pbe-nl-kjpaw_psl.1.0.0.UPFATOMIC_POSITIONS {angstrom} Ca
5.331893237 3.078363839 3.945982462Ca 7.642749451
1.582212871 1.073672662Ca 2.880749721 1.825179137
1.073672662Ca 5.472164544 5.827708743 1.073672662Ca
7.587479101 4.196171199 10.555573422Ca 3.236045403
4.472864052 10.555573422Ca -0.097498902 2.925273574
7.851053061Ca 5.172139211 0.566065501 10.555573422Ca
7.616548553 4.080363035 6.428594062Ca 3.321803488
4.555943019 6.428594062Ca 2.847276128 7.688027439
7.851053061Ca -2.749777226 7.856900491 7.851053061Ca
0.115078137 3.776832979 4.231584001Ca 5.057311674
0.598794698 6.428594062Ca -2.118593668 7.247023672
4.231584001Ca 2.003515531 7.446344852 4.231584001Ca
5.527120313 6.758800836 12.961011258Ca 8.421620972
1.069073733 12.961011258Ca 2.046922431 1.407226182
12.961011258Ca 0.000000000 0.000000000 10.461753571Ca
0.000000000 0.000000000 3.116452421Ca -0.000005332
6.156736913 16.971077250Ca 2.310866877 4.660576710
14.098806526Ca -2.451132853 4.903542976 14.098806526Ca
0.140281971 8.906072582 14.098806526Ca 2.255591196
7.274544273 23.580668210Ca -2.095847834 7.551227891
23.580668210Ca 5.234389003 6.003646648 20.876147849Ca
-0.159743362 3.644429339 23.580668210Ca 2.284660648
7.158736109 19.453727925Ca -2.010089749 7.634306858
19.453727925Ca 2.847270796 1.531290526 20.876147849Ca
7.914003916 1.700163578 20.876147849Ca 5.446966042
6.855206053 17.256717865Ca -0.274570900 3.677158537
19.453727925Ca 8.545187474 1.090286760 17.256717865Ca
2.003510199 1.289607939 17.256717865Ca 5.527114981
0.602063923 25.986106046Ca 3.089733067 4.147446807
25.986106046Ca 7.378815667 4.485590021 25.986106046Ca
5.331893237 3.078363839 23.486848359Ca 5.331893237
3.078363839 16.141586285Ca 0.000000000 0.000000000
29.996211114Ca -3.021031691 7.738949784 27.123901314Ca
2.880744389 7.981916050 27.123901314Ca 0.140271307
2.749344904 27.123901314Ca 2.255585864 1.117807360
36.605802074Ca 8.567933308 1.394490978 36.605802074Ca
-0.097504234 9.082010487 33.901242637Ca 5.172144543
6.722802413 36.605802074Ca 2.284665980 1.001999196
32.478822713Ca 8.653691393 1.477569945 32.478822713Ca
-2.484611777 4.609654365 33.901242637Ca 2.582116011
4.778536652 33.901242637Ca 5.446971374 0.698469140
30.281812653Ca 5.057322337 6.755522375 32.478822713Ca
3.213294237 4.168650599 30.281812653Ca 7.335398104
4.367981013 30.281812653Ca 0.195227076 3.680436997
39.011239910Ca -2.242149506 7.225810646 39.011239910Ca
2.046922431 7.563953860 39.011239910Ca -0.000005332
6.156736913 36.511943147Ca -0.000005332 6.156736913
29.166681073P 5.331887905 9.235100752 0.101947519P
8.155629080 1.170964600 5.205536438P 2.268158455
1.586636485 5.205536438P 5.571876180 6.477499667
5.205536438P -0.148205156 3.254504916 11.641281284P
2.587501218 7.479508099 11.641281284P -2.439312057
7.736197724 11.641281284P -0.000005332 6.156736913
6.487089821P 3.112206974 4.551270058 2.814947225P
-0.165731072 9.654716025 2.814947225P -2.946475903
4.264215421 2.814947225P 8.274103629 1.268561145
9.328999019P 2.293452932 1.435236243 9.328999019P
5.428123150 6.531294129 9.328999019P 5.331893237
3.078363839 13.127042307P 2.823741175 4.249337674
18.230631226P 7.600051692 4.665000324 18.230631226P
5.571870848 0.320762754 18.230631226P 5.183688081
6.332868754 24.666415147P 2.587506550 1.322771186
24.666415147P 8.224469085 1.579460811 24.666415147P
10.663775810 0.000000000 19.512223684P -2.219675599
7.629633897 15.840042014P -0.165731072 3.497988347
15.840042014P 2.385406670 7.342579260 15.840042014P
2.942205061 4.346934219 22.354093808P -3.038445637
4.513609317 22.354093808P 0.096224581 9.609667203
22.354093808P -0.000005332 6.156736913 26.152176171P
-2.508141398 7.327701513 31.255726014P 2.268158455
7.743364162 31.255726014P 0.239982943 3.399135828
31.255726014P 5.183693413 0.176131842 37.691509936P
7.919394455 4.401144260 37.691509936P 2.892575848
4.657824650 37.691509936P 5.331893237 3.078363839
32.537318473P 8.444100211 1.472906219 28.865175877P
5.166151501 6.576352186 28.865175877P 2.385412002
1.185842347 28.865175877P -2.389677513 7.425298057
35.379188596P 2.293447600 7.591973156 35.379188596P
0.096229913 3.452930290 35.379188596O 5.331893237
3.078363839 11.607832807O 3.711964385 2.230904818
5.219017425O 6.875773371 2.099203047 5.219017425O
5.407925958 4.904992887 5.219017425O -3.082033821
5.401499608 1.776168827O 0.886964885 9.203470532
1.776168827O 2.195068936 3.865231363 1.776168827O
-1.381044278 3.742395288 12.465809684O 1.235329113
3.826443940 12.073649738O 2.781400653 6.167883679
12.465809684O -2.635744139 6.252052388 12.073649738O
-0.450507205 3.520097178 10.153019440O -1.400356376
8.559922536 12.465809684O 1.400431022 8.391695940
12.073649738O 6.750468673 4.442988501 8.481103576O
2.099905401 3.032723971 8.824497518O 2.508647927
7.084901479 10.153019440O -2.058140723 7.865202847
10.153019440O 6.908351206 5.900167344 8.824497518O
3.440795230 3.624592343 8.481103576O 1.429889703
2.547678009 6.100673947O -0.818316828 4.919962985
6.969240237O 9.338540403 2.071054459 5.636576331O
1.480238720 6.066426863 6.969240237O 6.987407108
0.302209437 8.824497518O -0.661905896 7.483802421
6.969240237O 5.804383815 1.167529142 8.481103576O
1.563256215 1.603804537 3.791830311O 6.823296930
6.722940940 6.100673947O 4.200919834 7.051885994
5.636576331O -0.000005332 6.156736913 4.937557870O
-2.364281730 4.810240753 4.173205468O 2.348238080
4.782452335 4.173205468O 7.742477082 -0.035518197
6.100673947O 2.456203478 0.112160299 5.636576331O
-1.710954842 3.257192330 2.295284499O 5.939205933
7.079378889 3.791830311O 5.977595526 10.535153590
0.709138970O -0.445356601 4.066205626 2.065482522O
0.016043651 8.877508416 4.173205468O -1.587772235
7.587688069 2.065482522O 3.366554023 6.124774229
2.295284499O 8.493217563 0.551908091 3.791830311O
-1.655599181 9.088234944 2.295284499O 2.033128836
6.816307809 2.065482522O 6.134912879 8.025875129
0.709138970O 5.237257558 5.771328453 10.699058010O
-3.826743936 8.442941515 11.949390209O 3.893285897
8.327687457 11.949390209O 3.883155310 9.144273536
0.709138970O -0.066541961 1.699572532 11.949390209O
8.375942688 2.400156510 8.274082512O 7.711376180
1.813838433 10.699058010O 3.047029977 1.649933865
10.699058010O 4.397207955 6.053700894 8.274082512O
3.222513071 0.781243348 8.274082512O -0.000005332
6.156736913 24.632927595O 9.043846959 5.309268657
18.244112213O 1.543890798 5.177566885 18.244112213O
5.407925958 -1.251734791 18.244112213O 2.249854084
8.479872682 14.801263615O 0.886970217 3.046733619
14.801263615O -3.136824301 6.943595202 14.801263615O
3.950843627 6.820768362 25.490943547O 6.567217018
6.904817014 25.098783601O 2.781395321 0.011146767
25.490943547O 8.028026339 0.095315475 25.098783601O
4.881375368 6.598461017 23.178114228O 9.263424766
2.403185623 25.490943547O 1.400420358 2.234968263
25.098783601O 1.418586100 7.521352340 21.506237440O
-3.231987836 6.111087810 21.849592307O 2.508653259
0.928164566 23.178114228O 8.605635087 1.708475169
23.178114228O 1.576452637 8.978540418 21.849592307O
-1.891087343 6.702956182 21.506237440O 6.761782940
5.626041848 19.125768736O 9.845448318 -1.236764693
19.994374100O 4.006657830 5.149418298 18.661671119O
12.144003866 -0.090300815 19.994374100O 1.655519203
3.380582511 21.849592307O 10.001859250 1.327074743
19.994374100O 0.472501242 4.245892981 21.506237440O
6.895138788 4.682168376 16.816964175O 6.823291598
0.566204027 19.125768736O 4.200919834 0.895158316
18.661671119O 10.663775810 0.000000000 17.962691733O
2.967611506 7.888604592 17.198339332O -2.983649825
7.860825409 17.198339332O 2.410589177 3.042854876
19.125768736O 7.788086051 3.190524138 18.661671119O
3.620933063 6.335565404 15.320379287O 5.939195269
0.922651211 16.816964175O 5.977590194 4.378416677
13.734233758O 4.886536636 7.144569465 15.090577310O
0.016038319 2.720771503 17.198339332O -1.587777567
1.430951156 15.090577310O -1.965339214 9.203138068
15.320379287O 3.161329658 3.630281165 16.816964175O
-1.655593850 2.931498032 15.320379287O -3.298759069
9.894680883 15.090577310O 6.134912879 1.869147452
13.734233758O -0.094630347 8.849701527 23.724191873O
6.837026542 2.286204602 24.974484997O 3.893285897
2.170959779 24.974484997O 3.883160642 2.987536623
13.734233758O 5.265351276 4.777936371 24.974484997O
3.044054783 5.478529584 21.299177301O 2.379493607
4.892202272 23.724191873O -2.284863260 4.728297704
23.724191873O -0.934685282 9.132064733 21.299177301O
-2.109369502 3.859607187 21.299177301O 5.331887905
9.235100752 -1.417301056O 3.711959054 8.387641731
31.269246076O -3.788002439 8.255930724 31.269246076O
0.076043385 1.826629048 31.269246076O 2.249859416
2.323135770 27.826397479O 6.218852790 6.125097458
27.826397479O 7.526951509 0.786867524 27.826397479O
3.950848959 0.664031449 38.516038336O 6.567211686
0.748080101 38.123878390O 8.113283226 3.089519841
38.516038336O 2.696138434 3.173688549 38.123878390O
4.881380700 0.441724104 36.203248092O 3.931531529
5.481549462 38.516038336O 6.732313595 5.313332102
38.123878390O 1.418591432 1.364615427 34.531332228O
2.099905401 9.189451649 34.874687095O 7.840546496
4.006528405 36.203248092O 3.273752514 4.786839008
36.203248092O 1.576457969 2.821803505 34.874687095O
3.440805894 9.781320021 34.531332228O 1.429889703
8.704405687 32.150863524O 4.513565745 1.841599146
33.019468889O -1.325235407 8.227782137 31.686765907O
6.812121293 2.988063024 33.019468889O -3.676363370
6.458946350 34.874687095O 4.669976677 4.405438582
33.019468889O -4.859381331 7.324256820 34.531332228O
1.563250883 7.760541450 29.842058963O 1.491403693
3.644577101 32.150863524O -1.130962739 3.973522155
31.686765907O 5.331893237 3.078363839 30.987786522O
2.967611506 1.731876914 30.223434120O 7.680120653
1.704088496 30.223434120O -2.921293396 6.121218715
32.150863524O 2.456198146 6.268897211 31.686765907O
3.620927731 0.178828491 28.345513151O 0.607312696
4.001015050 29.842058963O 0.645702289 7.456789751
26.759328546O 4.886531304 0.987832552 28.115711173O
5.347931556 5.799135342 30.223434120O 3.744110338
4.509324230 28.115711173O 8.698441928 3.046401155
28.345513151O -2.170563579 6.708645004 29.842058963O
3.676294055 6.009871106 28.345513151O 7.365022073
3.737943970 28.115711173O 0.803030305 4.947511291
26.759328546O -0.094625015 2.692964614 36.749286662O
1.505143969 5.364568441 37.999579786O 9.225168471
5.249323618 37.999579786O -1.448732595 6.065900462
26.759328546O 5.265351276 -1.378791307 37.999579786O
-2.287838454 8.556893423 34.324272089O -2.952399630
7.970566111 36.749286662O 3.047024645 7.806670778
36.749286662O -0.934679950 2.975327820 34.324272089O
3.222518403 6.937980261 34.324272089K_POINTS {automatic} 3 3 2 0 0 0
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