Example: PIM: Multipole Method N2 on silver cluster Ag1415¶
#! /bin/sh
# == Expert option ==
# This example demonstrates how to do a single point calculation with the
# Polarizability Interaction Model (PIM), for a large metal cluster.
$ADFBIN/adf <<eor
TITLE PIM Cell Multipole Method Test, N2 on Ag1415
ATOMS
N -0.000006 -0.000060 2.302488
N 0.000019 0.000041 3.408628
END
BASIS
type TZP
core none
END
SYMMETRY NOSYM
BeckeGrid
Quality good
End
XC
GGA Becke Perdew
END
DIMQM
PIM
ALGORITHM MULTI
:: This is used to efficiently calculate the volume of the nanoparticle
MULTIPLIER 0.683 0.517 1.1301
END
DIMPAR
Ag
rad 1.4445
SUBEND
XYZ
1415
Ag 0.00000000 0.00000000 -17.21195420
Ag 2.88900000 0.00000000 -17.21195420
Ag 5.77800000 0.00000000 -17.21195420
Ag 8.66700000 0.00000000 -17.21195420
Ag 11.55600000 0.00000000 -17.21195420
Ag 14.44500000 0.00000000 -17.21195420
Ag 17.33400000 0.00000000 -17.21195420
Ag 20.22300000 0.00000000 -17.21195420
Ag 1.29138300 2.58276600 -17.21195420
Ag 4.18038300 2.58276600 -17.21195420
Ag 7.06938300 2.58276600 -17.21195420
Ag 9.95838300 2.58276600 -17.21195420
Ag 12.84738300 2.58276600 -17.21195420
Ag 15.73638300 2.58276600 -17.21195420
Ag 18.62538300 2.58276600 -17.21195420
Ag 2.58276600 5.16553200 -17.21195420
Ag 5.47176600 5.16553200 -17.21195420
Ag 8.36076600 5.16553200 -17.21195420
Ag 11.24976600 5.16553200 -17.21195420
Ag 14.13876600 5.16553200 -17.21195420
Ag 17.02776600 5.16553200 -17.21195420
Ag 3.87414900 7.74829800 -17.21195420
Ag 6.76314900 7.74829800 -17.21195420
Ag 9.65214900 7.74829800 -17.21195420
Ag 12.54114900 7.74829800 -17.21195420
Ag 15.43014900 7.74829800 -17.21195420
Ag 5.16553200 10.33106400 -17.21195420
Ag 8.05453200 10.33106400 -17.21195420
Ag 10.94353200 10.33106400 -17.21195420
Ag 13.83253200 10.33106400 -17.21195420
Ag 6.45691500 12.91383000 -17.21195420
Ag 9.34591500 12.91383000 -17.21195420
Ag 12.23491500 12.91383000 -17.21195420
Ag 7.74829800 15.49659600 -17.21195420
Ag 10.63729800 15.49659600 -17.21195420
Ag 9.03968100 18.07936200 -17.21195420
Ag 1.29716100 0.80314200 -14.75919320
Ag 4.18616100 0.80314200 -14.75919320
Ag 7.07516100 0.80314200 -14.75919320
Ag 9.96416100 0.80314200 -14.75919320
Ag 12.85316100 0.80314200 -14.75919320
Ag 15.74216100 0.80314200 -14.75919320
Ag 18.63116100 0.80314200 -14.75919320
Ag 2.58854400 3.38590800 -14.75919320
Ag 5.47754400 3.38590800 -14.75919320
Ag 8.36654400 3.38590800 -14.75919320
Ag 11.25554400 3.38590800 -14.75919320
Ag 14.14454400 3.38590800 -14.75919320
Ag 17.03354400 3.38590800 -14.75919320
Ag 3.87992700 5.96867400 -14.75919320
Ag 6.76892700 5.96867400 -14.75919320
Ag 9.65792700 5.96867400 -14.75919320
Ag 12.54692700 5.96867400 -14.75919320
Ag 15.43592700 5.96867400 -14.75919320
Ag 5.17131000 8.55144000 -14.75919320
Ag 8.06031000 8.55144000 -14.75919320
Ag 10.94931000 8.55144000 -14.75919320
Ag 13.83831000 8.55144000 -14.75919320
Ag 6.46269300 11.13420600 -14.75919320
Ag 9.35169300 11.13420600 -14.75919320
Ag 12.24069300 11.13420600 -14.75919320
Ag 7.75407600 13.71697200 -14.75919320
Ag 10.64307600 13.71697200 -14.75919320
Ag 9.04545900 16.29973800 -14.75919320
Ag 2.59432200 1.60628400 -12.30643220
Ag 5.48332200 1.60628400 -12.30643220
Ag 8.37232200 1.60628400 -12.30643220
Ag 11.26132200 1.60628400 -12.30643220
Ag 14.15032200 1.60628400 -12.30643220
Ag 17.03932200 1.60628400 -12.30643220
Ag 3.88570500 4.18905000 -12.30643220
Ag 6.77470500 4.18905000 -12.30643220
Ag 9.66370500 4.18905000 -12.30643220
Ag 12.55270500 4.18905000 -12.30643220
Ag 15.44170500 4.18905000 -12.30643220
Ag 5.17708800 6.77181600 -12.30643220
Ag 8.06608800 6.77181600 -12.30643220
Ag 10.95508800 6.77181600 -12.30643220
Ag 13.84408800 6.77181600 -12.30643220
Ag 6.46847100 9.35458200 -12.30643220
Ag 9.35747100 9.35458200 -12.30643220
Ag 12.24647100 9.35458200 -12.30643220
Ag 7.75985400 11.93734800 -12.30643220
Ag 10.64885400 11.93734800 -12.30643220
Ag 9.05123700 14.52011400 -12.30643220
Ag 3.89148300 2.40942600 -9.85367120
Ag 6.78048300 2.40942600 -9.85367120
Ag 9.66948300 2.40942600 -9.85367120
Ag 12.55848300 2.40942600 -9.85367120
Ag 15.44748300 2.40942600 -9.85367120
Ag 5.18286600 4.99219200 -9.85367120
Ag 8.07186600 4.99219200 -9.85367120
Ag 10.96086600 4.99219200 -9.85367120
Ag 13.84986600 4.99219200 -9.85367120
Ag 6.47424900 7.57495800 -9.85367120
Ag 9.36324900 7.57495800 -9.85367120
Ag 12.25224900 7.57495800 -9.85367120
Ag 7.76563200 10.15772400 -9.85367120
Ag 10.65463200 10.15772400 -9.85367120
Ag 9.05701500 12.74049000 -9.85367120
Ag 5.18864400 3.21256800 -7.40091020
Ag 8.07764400 3.21256800 -7.40091020
Ag 10.96664400 3.21256800 -7.40091020
Ag 13.85564400 3.21256800 -7.40091020
Ag 6.48002700 5.79533400 -7.40091020
Ag 9.36902700 5.79533400 -7.40091020
Ag 12.25802700 5.79533400 -7.40091020
Ag 7.77141000 8.37810000 -7.40091020
Ag 10.66041000 8.37810000 -7.40091020
Ag 9.06279300 10.96086600 -7.40091020
Ag 6.48580500 4.01571000 -4.94814920
Ag 9.37480500 4.01571000 -4.94814920
Ag 12.26380500 4.01571000 -4.94814920
Ag 7.77718800 6.59847600 -4.94814920
Ag 10.66618800 6.59847600 -4.94814920
Ag 9.06857100 9.18124200 -4.94814920
Ag 7.78296600 4.81885200 -2.49538820
Ag 10.67196600 4.81885200 -2.49538820
Ag 9.07434900 7.40161800 -2.49538820
Ag 9.08012700 5.62199400 -0.04262720
Ag -1.28560500 2.09163600 -15.69234020
Ag 0.01155600 2.89188900 -13.23957920
Ag 1.30871700 3.69214200 -10.78681820
Ag 2.60587800 4.49239500 -8.33405720
Ag 3.90303900 5.29264800 -5.88129620
Ag 5.20020000 6.09290100 -3.42853520
Ag 6.49736100 6.89315400 -0.97577420
Ag 0.00577800 4.67440200 -15.69234020
Ag 1.30293900 5.47465500 -13.23957920
Ag 2.60010000 6.27490800 -10.78681820
Ag 3.89726100 7.07516100 -8.33405720
Ag 5.19442200 7.87541400 -5.88129620
Ag 6.49158300 8.67566700 -3.42853520
Ag 1.29716100 7.25716800 -15.69234020
Ag 2.59432200 8.05742100 -13.23957920
Ag 3.89148300 8.85767400 -10.78681820
Ag 5.18864400 9.65792700 -8.33405720
Ag 6.48580500 10.45818000 -5.88129620
Ag 2.58854400 9.83993400 -15.69234020
Ag 3.88570500 10.64018700 -13.23957920
Ag 5.18286600 11.44044000 -10.78681820
Ag 6.48002700 12.24069300 -8.33405720
Ag 3.87992700 12.42270000 -15.69234020
Ag 5.17708800 13.22295300 -13.23957920
Ag 6.47424900 14.02320600 -10.78681820
Ag 5.17131000 15.00546600 -15.69234020
Ag 6.46847100 15.80571900 -13.23957920
Ag 6.46269300 17.58823200 -15.69234020
Ag -2.57121000 4.18327200 -14.17272620
Ag -1.27404900 4.98352500 -11.71996520
Ag 0.02311200 5.78377800 -9.26720420
Ag 1.32027300 6.58403100 -6.81444320
Ag 2.61743400 7.38428400 -4.36168220
Ag 3.91459500 8.18453700 -1.90892120
Ag -1.27982700 6.76603800 -14.17272620
Ag 0.01733400 7.56629100 -11.71996520
Ag 1.31449500 8.36654400 -9.26720420
Ag 2.61165600 9.16679700 -6.81444320
Ag 3.90881700 9.96705000 -4.36168220
Ag 0.01155600 9.34880400 -14.17272620
Ag 1.30871700 10.14905700 -11.71996520
Ag 2.60587800 10.94931000 -9.26720420
Ag 3.90303900 11.74956300 -6.81444320
Ag 1.30293900 11.93157000 -14.17272620
Ag 2.60010000 12.73182300 -11.71996520
Ag 3.89726100 13.53207600 -9.26720420
Ag 2.59432200 14.51433600 -14.17272620
Ag 3.89148300 15.31458900 -11.71996520
Ag 3.88570500 17.09710200 -14.17272620
Ag -3.85681500 6.27490800 -12.65311220
Ag -2.55965400 7.07516100 -10.20035120
Ag -1.26249300 7.87541400 -7.74759020
Ag 0.03466800 8.67566700 -5.29482920
Ag 1.33182900 9.47592000 -2.84206820
Ag -2.56543200 8.85767400 -12.65311220
Ag -1.26827100 9.65792700 -10.20035120
Ag 0.02889000 10.45818000 -7.74759020
Ag 1.32605100 11.25843300 -5.29482920
Ag -1.27404900 11.44044000 -12.65311220
Ag 0.02311200 12.24069300 -10.20035120
Ag 1.32027300 13.04094600 -7.74759020
Ag 0.01733400 14.02320600 -12.65311220
Ag 1.31449500 14.82345900 -10.20035120
Ag 1.30871700 16.60597200 -12.65311220
Ag -5.14242000 8.36654400 -11.13349820
Ag -3.84525900 9.16679700 -8.68073720
Ag -2.54809800 9.96705000 -6.22797620
Ag -1.25093700 10.76730300 -3.77521520
Ag -3.85103700 10.94931000 -11.13349820
Ag -2.55387600 11.74956300 -8.68073720
Ag -1.25671500 12.54981600 -6.22797620
Ag -2.55965400 13.53207600 -11.13349820
Ag -1.26249300 14.33232900 -8.68073720
Ag -1.26827100 16.11484200 -11.13349820
Ag -6.42802500 10.45818000 -9.61388420
Ag -5.13086400 11.25843300 -7.16112320
Ag -3.83370300 12.05868600 -4.70836220
Ag -5.13664200 13.04094600 -9.61388420
Ag -3.83948100 13.84119900 -7.16112320
Ag -3.84525900 15.62371200 -9.61388420
Ag -7.71363000 12.54981600 -8.09427020
Ag -6.41646900 13.35006900 -5.64150920
Ag -6.42224700 15.13258200 -8.09427020
Ag -8.99923500 14.64145200 -6.57465620
Ag 1.29138300 0.79811860 -19.66831060
Ag 4.18038300 0.79811860 -19.66831060
Ag 7.06938300 0.79811860 -19.66831060
Ag 9.95838300 0.79811860 -19.66831060
Ag 12.84738300 0.79811860 -19.66831060
Ag 15.73638300 0.79811860 -19.66831060
Ag 18.62538300 0.79811860 -19.66831060
Ag 2.58276600 1.59623720 -22.12466710
Ag 5.47176600 1.59623720 -22.12466710
Ag 8.36076600 1.59623720 -22.12466710
Ag 11.24976600 1.59623720 -22.12466710
Ag 14.13876600 1.59623720 -22.12466710
Ag 17.02776600 1.59623720 -22.12466710
Ag 3.87414900 2.39435580 -24.58102350
Ag 6.76314900 2.39435580 -24.58102350
Ag 9.65214900 2.39435580 -24.58102350
Ag 12.54114900 2.39435580 -24.58102350
Ag 15.43014900 2.39435580 -24.58102350
Ag 5.16553200 3.19247430 -27.03737990
Ag 8.05453200 3.19247430 -27.03737990
Ag 10.94353200 3.19247430 -27.03737990
Ag 13.83253200 3.19247430 -27.03737990
Ag 6.45691500 3.99059290 -29.49373640
Ag 9.34591500 3.99059290 -29.49373640
Ag 12.23491500 3.99059290 -29.49373640
Ag 7.74829800 4.78871150 -31.95009280
Ag 10.63729800 4.78871150 -31.95009280
Ag 9.03968100 5.58683010 -34.40644920
Ag 2.58854400 3.37901740 -19.67419920
Ag 5.47754400 3.37901740 -19.67419920
Ag 8.36654400 3.37901740 -19.67419920
Ag 11.25554400 3.37901740 -19.67419920
Ag 14.14454400 3.37901740 -19.67419920
Ag 17.03354400 3.37901740 -19.67419920
Ag 3.87992700 4.17713600 -22.13055570
Ag 6.76892700 4.17713600 -22.13055570
Ag 9.65792700 4.17713600 -22.13055570
Ag 12.54692700 4.17713600 -22.13055570
Ag 15.43592700 4.17713600 -22.13055570
Ag 5.17131000 4.97525460 -24.58691210
Ag 8.06031000 4.97525460 -24.58691210
Ag 10.94931000 4.97525460 -24.58691210
Ag 13.83831000 4.97525460 -24.58691210
Ag 6.46269300 5.77337320 -27.04326850
Ag 9.35169300 5.77337320 -27.04326850
Ag 12.24069300 5.77337320 -27.04326850
Ag 7.75407600 6.57149180 -29.49962500
Ag 10.64307600 6.57149180 -29.49962500
Ag 9.04545900 7.36961040 -31.95598140
Ag 3.88570500 5.95991630 -19.68008780
Ag 6.77470500 5.95991630 -19.68008780
Ag 9.66370500 5.95991630 -19.68008780
Ag 12.55270500 5.95991630 -19.68008780
Ag 15.44170500 5.95991630 -19.68008780
Ag 5.17708800 6.75803490 -22.13644430
Ag 8.06608800 6.75803490 -22.13644430
Ag 10.95508800 6.75803490 -22.13644430
Ag 13.84408800 6.75803490 -22.13644430
Ag 6.46847100 7.55615350 -24.59280070
Ag 9.35747100 7.55615350 -24.59280070
Ag 12.24647100 7.55615350 -24.59280070
Ag 7.75985400 8.35427210 -27.04915710
Ag 10.64885400 8.35427210 -27.04915710
Ag 9.05123700 9.15239070 -29.50551360
Ag 5.18286600 8.54081520 -19.68597640
Ag 8.07186600 8.54081520 -19.68597640
Ag 10.96086600 8.54081520 -19.68597640
Ag 13.84986600 8.54081520 -19.68597640
Ag 6.47424900 9.33893370 -22.14233290
Ag 9.36324900 9.33893370 -22.14233290
Ag 12.25224900 9.33893370 -22.14233290
Ag 7.76563200 10.13705230 -24.59868930
Ag 10.65463200 10.13705230 -24.59868930
Ag 9.05701500 10.93517090 -27.05504570
Ag 6.48002700 11.12171400 -19.69186500
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Ag 12.25802700 11.12171400 -19.69186500
Ag 7.77141000 11.91983260 -22.14822150
Ag 10.66041000 11.91983260 -22.14822150
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Ag 0.01155600 4.67159600 -18.73477270
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Ag 3.90303900 12.41161430 -18.74419570
Ag 5.20020000 14.99162040 -18.74733670
Ag 6.49736100 17.57162650 -18.75047770
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Ag 6.49158300 15.78973900 -21.20369310
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Ag 3.89148300 8.84783930 -23.65062660
Ag 5.18864400 11.42784540 -23.65376760
Ag 6.48580500 14.00785150 -23.65690860
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Ag 3.88570500 7.06595170 -26.10384200
Ag 5.18286600 9.64595780 -26.10698300
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Ag 2.60010000 9.15754160 -27.62351950
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Ag 0.03466800 14.01478790 -21.78040970
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Ag -2.56543200 7.07288820 -24.22734310
Ag -1.26827100 9.65289430 -24.23048410
Ag 0.02889000 12.23290040 -24.23362510
Ag 1.32605100 14.81290650 -24.23676610
Ag -1.27404900 7.87100680 -26.68369960
Ag 0.02311200 10.45101290 -26.68684060
Ag 1.32027300 13.03101900 -26.68998160
Ag 0.01733400 8.66912540 -29.14005600
Ag 1.31449500 11.24913150 -29.14319700
Ag 1.30871700 9.46724390 -31.59641240
Ag -5.14242000 8.36635950 -23.29066420
Ag -3.84525900 10.94636560 -23.29380520
Ag -2.54809800 13.52637170 -23.29694620
Ag -1.25093700 16.10637780 -23.30008720
Ag -3.85103700 9.16447810 -25.74702060
Ag -2.55387600 11.74448420 -25.75016160
Ag -1.25671500 14.32449030 -25.75330260
Ag -2.55965400 9.96259660 -28.20337710
Ag -1.26249300 12.54260270 -28.20651810
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Ag -6.42802500 10.45794930 -24.81034170
Ag -5.13086400 13.03795540 -24.81348270
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Ag 9.95838300 -2.08950160 -18.73006600
Ag 12.84738300 -2.08950160 -18.73006600
Ag 15.73638300 -2.08950160 -18.73006600
Ag 18.62538300 -2.08950160 -18.73006600
Ag 2.58276600 -4.17900320 -20.24817770
Ag 5.47176600 -4.17900320 -20.24817770
Ag 8.36076600 -4.17900320 -20.24817770
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SUBEND
END
eor