[QE-users] structural optimization
Fedaa Nada
fedaaali26 at yahoo.com
Wed Aug 29 01:44:38 CEST 2018
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 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