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Cite use with: D.R. Hamann, unpublished.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