*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 6.00000 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=-19592.6716217341891 (Hartree) NormRD=343482.4633232587366 SCF= 2 Eeigen=-16321.1363908959702 (Hartree) NormRD=355400.4485981542384 SCF= 3 Eeigen=-15602.9895973933708 (Hartree) NormRD=327538.8662250742782 SCF= 4 Eeigen=-15610.7701167653740 (Hartree) NormRD=318911.8415253941785 SCF= 5 Eeigen=-16019.8092026913910 (Hartree) NormRD=149727.0995124032197 SCF= 6 Eeigen=-15416.3867042427046 (Hartree) NormRD=68340.0948939199297 SCF= 7 Eeigen=-15060.2059897118033 (Hartree) NormRD=32383.3667320383829 SCF= 8 Eeigen=-14820.6892749672024 (Hartree) NormRD=15330.0327222737651 SCF= 9 Eeigen=-14698.6626062278829 (Hartree) NormRD=7270.0726118376651 SCF= 10 Eeigen=-14642.7275072436987 (Hartree) NormRD=3454.7362833748830 SCF= 11 Eeigen=-14620.4231094649949 (Hartree) NormRD=1645.4154447776655 SCF= 12 Eeigen=-14613.3934886419102 (Hartree) NormRD=785.5867763257963 SCF= 13 Eeigen=-14612.3686986557004 (Hartree) NormRD=376.0169769267522 SCF= 14 Eeigen=-14613.1904056140138 (Hartree) NormRD=180.4193200538138 SCF= 15 Eeigen=-14614.2440263553617 (Hartree) NormRD= 86.7680542305912 SCF= 16 Eeigen=-14615.0396675830634 (Hartree) NormRD= 41.8146394702210 SCF= 17 Eeigen=-14615.5212053171836 (Hartree) NormRD= 20.1883972358158 SCF= 18 Eeigen=-14615.7615463684469 (Hartree) NormRD= 9.7633668258272 SCF= 19 Eeigen=-14615.8466112070873 (Hartree) NormRD= 4.7279942227119 SCF= 20 Eeigen=-14615.8449744244845 (Hartree) NormRD= 2.2922936895158 SCF= 21 Eeigen=-14615.7999017954535 (Hartree) NormRD= 1.1125202905697 SCF= 22 Eeigen=-14615.7395048362687 (Hartree) NormRD= 0.5404084998180 SCF= 23 Eeigen=-14615.6776953767567 (Hartree) NormRD= 0.2626969106347 SCF= 24 Eeigen=-14615.6216751247739 (Hartree) NormRD= 0.1277776836816 SCF= 25 Eeigen=-14615.5741089888070 (Hartree) NormRD= 0.0621882132016 SCF= 26 Eeigen=-14615.5356885145502 (Hartree) NormRD= 0.0302772789666 SCF= 27 Eeigen=-14615.5048900206493 (Hartree) NormRD= 0.0147460173288 SCF= 28 Eeigen=-14615.4811565725140 (Hartree) NormRD= 0.0071838291837 SCF= 29 Eeigen=-14615.4631097277652 (Hartree) NormRD= 0.0035005501554 SCF= 30 Eeigen=-14615.4495372753572 (Hartree) NormRD= 0.0017060613468 SCF= 31 Eeigen=-14615.4394246512729 (Hartree) NormRD= 0.0008315973379 SCF= 32 Eeigen=-14615.4319488745605 (Hartree) NormRD= 0.0004053931587 SCF= 33 Eeigen=-14615.4264589709728 (Hartree) NormRD= 0.0001976385812 SCF= 34 Eeigen=-14615.4224501189910 (Hartree) NormRD= 0.0000963580844 SCF= 35 Eeigen=-14615.4195369048466 (Hartree) NormRD= 0.0000469803869 SCF= 36 Eeigen=-14615.4174287242568 (Hartree) NormRD= 0.0000229060078 SCF= 37 Eeigen=-14615.4159086624295 (Hartree) NormRD= 0.0000111681255 SCF= 38 Eeigen=-14615.4148161463308 (Hartree) NormRD= 0.0000054450769 SCF= 39 Eeigen=-14615.4140331304425 (Hartree) NormRD= 0.0000026547056 SCF= 40 Eeigen=-14615.4134733374995 (Hartree) NormRD= 0.0000012942372 SCF= 41 Eeigen=-14615.4130740225846 (Hartree) NormRD= 0.0000006309483 SCF= 42 Eeigen=-14615.4127897497765 (Hartree) NormRD= 0.0000003075771 SCF= 43 Eeigen=-14615.4125877393672 (Hartree) NormRD= 0.0000001499314 SCF= 44 Eeigen=-14615.4124444197696 (Hartree) NormRD= 0.0000000730817 SCF= 45 Eeigen=-14615.4123428889816 (Hartree) NormRD= 0.0000000356206 SCF= 46 Eeigen=-14615.4122710587744 (Hartree) NormRD= 0.0000000173608 SCF= 47 Eeigen=-14615.4122203031820 (Hartree) NormRD= 0.0000000084608 SCF= 48 Eeigen=-14615.4121844791080 (Hartree) NormRD= 0.0000000041232 SCF= 49 Eeigen=-14615.4121592199026 (Hartree) NormRD= 0.0000000020092 SCF= 50 Eeigen=-14615.4121414267120 (Hartree) NormRD= 0.0000000009790 SCF= 51 Eeigen=-14615.4121289037994 (Hartree) NormRD= 0.0000000004770 SCF= 52 Eeigen=-14615.4121202816441 (Hartree) NormRD= 0.0000000002367 SCF= 53 Eeigen=-14615.4121173657459 (Hartree) NormRD= 0.0000000001746 SCF= 54 Eeigen=-14615.4121167716494 (Hartree) NormRD= 0.0000000001631 SCF= 55 Eeigen=-14615.4121166713048 (Hartree) NormRD= 0.0000000001612 SCF= 56 Eeigen=-14615.4121166541008 (Hartree) NormRD= 0.0000000001609 SCF= 57 Eeigen=-14615.4121166368659 (Hartree) NormRD= 0.0000000001606 SCF= 58 Eeigen=-14615.4121166196946 (Hartree) NormRD= 0.0000000001603 SCF= 59 Eeigen=-14615.4121166025143 (Hartree) NormRD= 0.0000000001599 SCF= 60 Eeigen=-14615.4121165853376 (Hartree) NormRD= 0.0000000001596 SCF= 61 Eeigen=-14615.4121165681954 (Hartree) NormRD= 0.0000000001593 SCF= 62 Eeigen=-14615.4121165510551 (Hartree) NormRD= 0.0000000001590 SCF= 63 Eeigen=-14615.4121165339620 (Hartree) NormRD= 0.0000000001587 SCF= 64 Eeigen=-14615.4121165169126 (Hartree) NormRD= 0.0000000001583 SCF= 65 Eeigen=-14615.4121164998069 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3578.6938052520663 n= 2 l= 0 -652.6186220284849 n= 2 l= 1 -559.0837836094370 n= 3 l= 0 -160.0722859703347 n= 3 l= 1 -133.5235074053513 n= 3 l= 2 -106.1334340012542 n= 4 l= 0 -38.0448212519729 n= 4 l= 1 -29.2928573244562 n= 4 l= 2 -19.0806270757236 n= 4 l= 3 -7.8875590493825 n= 5 l= 0 -7.2692269051411 n= 5 l= 1 -4.6835025095548 n= 5 l= 2 -1.6828650909535 n= 6 l= 0 -0.7670232231090 n= 6 l= 1 -0.2639256290204 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14615.4121164998069 Ekin = 26820.5846602039055 EHart = 8976.8477714181408 Exc = -408.5715546212134 Eec = -58847.1634984869452 Etot = Ekin + EHart + Exc + Eec Etot = -23458.3026214861129 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.76544647064932 l mu 0 1 0.16398151042143 l mu 0 2 1.01469848583080 l mu 0 3 2.23473162082813 l mu 0 4 3.72152740216213 l mu 1 0 -0.26212308337775 l mu 1 1 0.38784852326562 l mu 1 2 1.30474578186795 l mu 1 3 2.48536854386274 l mu 1 4 3.83340262073469 l mu 2 0 -1.67792668638837 l mu 2 1 0.19458883100018 l mu 2 2 0.83549425635723 l mu 2 3 1.88573902100695 l mu 2 4 3.29728426415703 l mu 3 0 0.40436332915482 l mu 3 1 0.82353835950816 l mu 3 2 1.61209495975835 l mu 3 3 2.77341502107466 l mu 3 4 4.27980349661572 l mu 4 0 0.78693553541833 l mu 4 1 1.63377158978380 l mu 4 2 2.76082050847261 l mu 4 3 4.22308873584421 l mu 4 4 6.02405874026979 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5