*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-14658.8308952240914 (Hartree) NormRD=215395.6160714202560 SCF= 2 Eeigen=-12535.2895690992136 (Hartree) NormRD=219374.1532760160917 SCF= 3 Eeigen=-12310.2533781618113 (Hartree) NormRD=206197.9892120645090 SCF= 4 Eeigen=-12322.7253231830327 (Hartree) NormRD=199132.0782062288781 SCF= 5 Eeigen=-12638.0008782668792 (Hartree) NormRD=93524.1197965961328 SCF= 6 Eeigen=-12222.2253337249695 (Hartree) NormRD=41004.4031317423214 SCF= 7 Eeigen=-11497.0269371472314 (Hartree) NormRD=20131.3564770773773 SCF= 8 Eeigen=-11374.3408971065710 (Hartree) NormRD=9446.5445646388307 SCF= 9 Eeigen=-11317.2111658174526 (Hartree) NormRD=4446.1643735156631 SCF= 10 Eeigen=-11294.9889522076573 (Hartree) NormRD=2099.9240860447658 SCF= 11 Eeigen=-11289.0813127939473 (Hartree) NormRD=995.3968292807463 SCF= 12 Eeigen=-11289.6372036340308 (Hartree) NormRD=473.5132126703524 SCF= 13 Eeigen=-11292.0197506633249 (Hartree) NormRD=225.9908317592146 SCF= 14 Eeigen=-11294.2918857947152 (Hartree) NormRD=108.1836973934936 SCF= 15 Eeigen=-11295.8658348488516 (Hartree) NormRD= 51.9256963521905 SCF= 16 Eeigen=-11296.7665739893037 (Hartree) NormRD= 24.9832970353441 SCF= 17 Eeigen=-11297.1987723570528 (Hartree) NormRD= 12.0447617464870 SCF= 18 Eeigen=-11297.3570977084619 (Hartree) NormRD= 5.8173058698481 SCF= 19 Eeigen=-11297.3724290505452 (Hartree) NormRD= 2.8142827242410 SCF= 20 Eeigen=-11297.3238157939159 (Hartree) NormRD= 1.3630849345189 SCF= 21 Eeigen=-11297.2514395670842 (Hartree) NormRD= 0.6609375759068 SCF= 22 Eeigen=-11297.1770278843615 (Hartree) NormRD= 0.3207785222427 SCF= 23 Eeigen=-11297.1100572032301 (Hartree) NormRD= 0.1558085312410 SCF= 24 Eeigen=-11297.0537335992449 (Hartree) NormRD= 0.0757290186861 SCF= 25 Eeigen=-11297.0083414645505 (Hartree) NormRD= 0.0368273456109 SCF= 26 Eeigen=-11296.9729144755474 (Hartree) NormRD= 0.0179173340711 SCF= 27 Eeigen=-11296.9457732367100 (Hartree) NormRD= 0.0087203889519 SCF= 28 Eeigen=-11296.9252944399086 (Hartree) NormRD= 0.0042454819891 SCF= 29 Eeigen=-11296.9098997575966 (Hartree) NormRD= 0.0020673899323 SCF= 30 Eeigen=-11296.8986075406774 (Hartree) NormRD= 0.0010069318553 SCF= 31 Eeigen=-11296.8903431562721 (Hartree) NormRD= 0.0004905028146 SCF= 32 Eeigen=-11296.8843289580709 (Hartree) NormRD= 0.0002389633578 SCF= 33 Eeigen=-11296.8799759040685 (Hartree) NormRD= 0.0001164278008 SCF= 34 Eeigen=-11296.8768399872952 (Hartree) NormRD= 0.0000567292405 SCF= 35 Eeigen=-11296.8745900618505 (Hartree) NormRD= 0.0000276422422 SCF= 36 Eeigen=-11296.8729815071929 (Hartree) NormRD= 0.0000134694002 SCF= 37 Eeigen=-11296.8718350512208 (Hartree) NormRD= 0.0000065633551 SCF= 38 Eeigen=-11296.8710201782214 (Hartree) NormRD= 0.0000031981681 SCF= 39 Eeigen=-11296.8704423947202 (Hartree) NormRD= 0.0000015583693 SCF= 40 Eeigen=-11296.8700336108559 (Hartree) NormRD= 0.0000007593291 SCF= 41 Eeigen=-11296.8697449615502 (Hartree) NormRD= 0.0000003699795 SCF= 42 Eeigen=-11296.8695415030415 (Hartree) NormRD= 0.0000001802649 SCF= 43 Eeigen=-11296.8693983236881 (Hartree) NormRD= 0.0000000878272 SCF= 44 Eeigen=-11296.8692977132450 (Hartree) NormRD= 0.0000000427888 SCF= 45 Eeigen=-11296.8692271111358 (Hartree) NormRD= 0.0000000208456 SCF= 46 Eeigen=-11296.8691776289961 (Hartree) NormRD= 0.0000000101550 SCF= 47 Eeigen=-11296.8691429890696 (Hartree) NormRD= 0.0000000049468 SCF= 48 Eeigen=-11296.8691187655804 (Hartree) NormRD= 0.0000000024097 SCF= 49 Eeigen=-11296.8691018433365 (Hartree) NormRD= 0.0000000011737 SCF= 50 Eeigen=-11296.8690900327238 (Hartree) NormRD= 0.0000000005717 SCF= 51 Eeigen=-11296.8690817972256 (Hartree) NormRD= 0.0000000002784 SCF= 52 Eeigen=-11296.8690785169765 (Hartree) NormRD= 0.0000000001906 SCF= 53 Eeigen=-11296.8690777622596 (Hartree) NormRD= 0.0000000001727 SCF= 54 Eeigen=-11296.8690776254080 (Hartree) NormRD= 0.0000000001695 SCF= 55 Eeigen=-11296.8690776019848 (Hartree) NormRD= 0.0000000001690 SCF= 56 Eeigen=-11296.8690775871855 (Hartree) NormRD= 0.0000000001686 SCF= 57 Eeigen=-11296.8690775722698 (Hartree) NormRD= 0.0000000001683 SCF= 58 Eeigen=-11296.8690775573759 (Hartree) NormRD= 0.0000000001680 SCF= 59 Eeigen=-11296.8690775426239 (Hartree) NormRD= 0.0000000001676 SCF= 60 Eeigen=-11296.8690775277846 (Hartree) NormRD= 0.0000000001673 SCF= 61 Eeigen=-11296.8690775129398 (Hartree) NormRD= 0.0000000001670 SCF= 62 Eeigen=-11296.8690774981606 (Hartree) NormRD= 0.0000000001666 SCF= 63 Eeigen=-11296.8690774833885 (Hartree) NormRD= 0.0000000001663 SCF= 64 Eeigen=-11296.8690774686074 (Hartree) NormRD= 0.0000000001659 SCF= 65 Eeigen=-11296.8690774539064 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2857.2441540270584 n= 2 l= 0 -502.5932568272584 n= 2 l= 1 -438.5011992618759 n= 3 l= 0 -118.0341476919937 n= 3 l= 1 -99.3362780523576 n= 3 l= 2 -77.8511617650596 n= 4 l= 0 -25.2820472030333 n= 4 l= 1 -19.1189135933091 n= 4 l= 2 -11.2827300101613 n= 4 l= 3 -2.5341815690999 n= 5 l= 0 -3.6935195008602 n= 5 l= 1 -2.0646433778566 n= 5 l= 2 -0.2252715512584 n= 6 l= 0 -0.2037175601685 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11296.8690774539064 Ekin = 20480.6654415186931 EHart = 7179.9426492992943 Exc = -344.9056488513583 Eec = -45679.5399755323597 Etot = Ekin + EHart + Exc + Eec Etot = -18363.8375335657292 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.69190118309465 l mu 0 1 -0.24985482122285 l mu 0 2 0.21919874601022 l mu 0 3 0.85653207842673 l mu 0 4 1.74551818598694 l mu 1 0 -2.06194003387740 l mu 1 1 0.00321233436423 l mu 1 2 0.44266721802158 l mu 1 3 1.16909574172729 l mu 1 4 2.15990238969140 l mu 2 0 -0.22278640673785 l mu 2 1 0.25425355004906 l mu 2 2 0.80894173864460 l mu 2 3 1.62780065055926 l mu 2 4 2.69650033722385 l mu 3 0 0.37748111524862 l mu 3 1 0.85779607723740 l mu 3 2 1.49967498998434 l mu 3 3 2.33631020915866 l mu 3 4 3.38733507917561 l mu 4 0 0.60386051144730 l mu 4 1 1.26178322925678 l mu 4 2 2.10147510532313 l mu 4 3 3.12460880144417 l mu 4 4 4.34428689526544 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5