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lammps/couple/lammps_quest/si_111.in
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setup data
title
Si 1x1x1 unit cell
functional
PBE
dimensions of system (0=cluster ... 3=bulk)
3
primitive lattice vectors
10.261212 0.000000 0.000000
0.000000 10.261212 0.000000
0.000000 0.000000 10.261212
grid dimensions
10 10 10
atom types
1
type number, label:
1 Si_pbe
notes5
Originally constructed by Peter A. Schultz, 12Apr01
potential generated by new Hamann program PUNSLDX
Cite use with: D.R. Hamann, unpublished.
Potential: "standard" setting out to l=2
Basis: amended Jun05 for better (2d/1d not 1d/1d) d-function
effective nuclear charge (s2p2 to 10.0)
4.00000000d+00
pseudopotentials: Lmax, and effective gaussian range
2 0.86000000d+00
functional type used in generating potential:
PBE
radial mesh: number of points for local and non-local pot integrals
80 67
mesh points for nuclear potential; ham2dh
0.02500000 0.02696978 0.02909477 0.03138719 0.03386023 0.03652812
0.03940622 0.04251109 0.04586060 0.04947402 0.05337215 0.05757741
0.06211402 0.06700807 0.07228773 0.07798338 0.08412779 0.09075634
0.09790716 0.10562140 0.11394345 0.12292121 0.13260635 0.14305458
0.15432605 0.16648562 0.17960325 0.19375443 0.20902061 0.22548964
0.24325628 0.26242278 0.28309943 0.30540522 0.32946852 0.35542780
0.38343245 0.41364362 0.44623518 0.48139466 0.51932441 0.56024270
0.60438500 0.65200533 0.70337773 0.75879783 0.81858456 0.88308197
0.95266121 1.02772271 1.10869840 1.19605428 1.29029305 1.39195702
1.50163124 1.61994684 1.74758469 1.88527930 2.03382306 2.19407079
2.36694466 2.55343950 2.75462852 2.97166951 3.20581145 3.45840177
3.73089402 4.02485632 4.34198031 4.68409093 5.05315693 5.45130215
5.88081777 6.34417553 6.84404189 7.38329340 7.96503329 8.59260927
9.26963282 10.00000000
radwts: weights for radial points
0.00189603 0.00204542 0.00220659 0.00238045 0.00256800 0.00277034
0.00298862 0.00322410 0.00347813 0.00375218 0.00404781 0.00436675
0.00471081 0.00508198 0.00548240 0.00591436 0.00638036 0.00688308
0.00742541 0.00801047 0.00864162 0.00932251 0.01005704 0.01084945
0.01170429 0.01262649 0.01362135 0.01469459 0.01585240 0.01710143
0.01844888 0.01990249 0.02147064 0.02316234 0.02498733 0.02695611
0.02908002 0.03137128 0.03384307 0.03650961 0.03938625 0.04248955
0.04583736 0.04944895 0.05334510 0.05754823 0.06208254 0.06697411
0.07225109 0.07794385 0.08408515 0.09071034 0.09785753 0.10556786
0.11388570 0.12285891 0.13253914 0.14298208 0.15424783 0.16640123
0.17951222 0.19365623 0.20891467 0.22537535 0.24313298 0.26228977
0.28295594 0.30525043 0.32930153 0.35524766 0.38323811 0.41343397
0.44600900 0.48115067 0.51906119 0.55995874 0.60407867 0.65167486
0.70302122 0.75841323
non-local potential: l,potential*integration weight
0 0.62022930 0.62128855 0.62243016 0.62366033 0.62498568 0.62641328
0.62795061 0.62960563 0.63138673 0.63330275 0.63536294 0.63757692
0.63995464 0.64250630 0.64524218 0.64817253 0.65130735 0.65465605
0.65822713 0.66202767 0.66606269 0.67033437 0.67484108 0.67957602
0.68452576 0.68966817 0.69497006 0.70038419 0.70584566 0.71126756
0.71653578 0.72150290 0.72598113 0.72973436 0.73246932 0.73382636
0.73337030 0.73058243 0.72485505 0.71549107 0.70171167 0.68267654
0.65752236 0.62542611 0.58570073 0.53792896 0.48213811 0.41900888
0.35009536 0.27800640 0.20646172 0.14009458 0.08384960 0.04186877
0.01596164 0.00423035 0.00115036 0.00066636 0.00047879 0.00029939
0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111
0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
non-local potential: l,potential*integration weight
1 0.59551624 0.59463303 0.59368033 0.59265268 0.59154422 0.59034862
0.58905906 0.58766819 0.58616811 0.58455033 0.58280567 0.58092430
0.57889565 0.57670833 0.57435015 0.57180802 0.56906791 0.56611482
0.56293268 0.55950435 0.55581158 0.55183493 0.54755377 0.54294628
0.53798942 0.53265896 0.52692951 0.52077458 0.51416671 0.50707751
0.49947790 0.49133817 0.48262822 0.47331766 0.46337588 0.45277197
0.44147437 0.42945016 0.41666374 0.40307468 0.38863443 0.37328165
0.35693601 0.33949042 0.32080256 0.30068740 0.27891443 0.25521609
0.22931791 0.20100526 0.17024474 0.13737521 0.10336405 0.07007167
0.04035673 0.01767907 0.00470635 0.00076638 0.00047880 0.00029939
0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111
0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
non-local potential: l,potential*integration weight
2 0.56305372 0.55961728 0.55591134 0.55191498 0.54760572 0.54295941
0.53795013 0.53255008 0.52672947 0.52045641 0.51369682 0.50641433
0.49857022 0.49012333 0.48103004 0.47124429 0.46071759 0.44939919
0.43723624 0.42417413 0.41015690 0.39512792 0.37903070 0.36181001
0.34341340 0.32379300 0.30290805 0.28072780 0.25723539 0.23243242
0.20634465 0.17902876 0.15058041 0.12114359 0.09092117 0.06018665
0.02929636 -0.00129833 -0.03104046 -0.05926034 -0.08517498 -0.10789810
-0.12646610 -0.13988656 -0.14721657 -0.14767751 -0.14080976 -0.12666296
-0.10600305 -0.08049270 -0.05276798 -0.02629475 -0.00486427 0.00837657
0.01228139 0.00892332 0.00342796 0.00074936 0.00047880 0.00029939
0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111
0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
number of radial functions **** Si PBE Ham-II basis 20Feb01-PAS ****
5
angular momentum, number of alphas
0 4
alphas - s - 4s/2/4s407 (bulk Si dzp Eopt+reopt c1)
0.10460000d+00 0.27226300d+00 1.30050800d+00 2.60103000d+00
wave function coefficients
0.20995300d+00 0.55978200d+00 -0.99128200d+00 0.33487100d+00
angular momentum, number of alphas
1 3
alphas - p - 3p/2/3p492 (bulk Si dzp Eopt + reopt c1)
0.09424100d+00 0.31767900d+00 1.56114500d+00
wave function coefficients
0.06761600d+00 0.31821200d+00 -0.06638300d+00
angular momentum, number of alphas
0 1
alphas - s - second zeta s polarization
0.10460000d+00
wave function coefficients
1.00000000d+00
angular momentum, number of alphas
1 1
alphas - p - second zeta p polarization
0.09424100d+00
wave function coefficients
1.00000000d+00
angular momentum, number of alphas
2 2
alphas - d - angular polarization (dzp Eopt)
0.32000000d+00 1.40000000d+00
wave function coefficients
0.31557000d+00 1.00000000d+00
shell occupancies for this silicon, Si: s(2.00)p(2.00)
2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000
end atom file
number of atoms in unit cell
8
atom, type, position vector
1 1 0.0000000000 0.0000000000 0.0000000000
2 1 5.1306060590 5.1306060590 0.0000000000
3 1 5.1306060590 0.0000000000 5.1306060590
4 1 0.0000000000 5.1306060590 5.1306060590
5 1 2.5653030295 2.5653030295 2.5653030295
6 1 7.6959090885 7.6959090885 2.5653030295
7 1 7.6959090885 2.5653030295 7.6959090885
8 1 2.5653030295 7.6959090885 7.6959090885
kgrid
0 0 0
end setup phase data
run phase input data
end of run phase data
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