do setup do iters do force no relax 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constructed by Peter A. Schultz, 12Apr01 potential generated by new Hamann program PUNSLDX Cite use with: D.R. Hamann, unpublished.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