[QE-users] structural optimization
Matthieu Fortin-Deschênes
matthieu.fortin-deschenes at polymtl.ca
Wed Aug 29 02:14:03 CEST 2018
What errors?
These 3 seem wrong to me:
ibrav= 0,
celldm(1) = 1.44 ,
nat= 39,
Matthieu
Fedaa Nada <fedaaali26 at yahoo.com> a écrit :
> 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 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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 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{automatic} 3 3 2 0
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