*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.303 grid.num 14000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 8.00000 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=-31183.4532311758376 (Hartree) NormRD=710600.0145253089722 SCF= 2 Eeigen=-24762.7780797568885 (Hartree) NormRD=695714.8552185787121 SCF= 3 Eeigen=-22188.5234477434169 (Hartree) NormRD=586831.2627668489004 SCF= 4 Eeigen=-21920.4913948842186 (Hartree) NormRD=275163.0811144388281 SCF= 5 Eeigen=-21493.4150240979507 (Hartree) NormRD=129230.6346477137558 SCF= 6 Eeigen=-21302.2005344695572 (Hartree) NormRD=60986.3283575216410 SCF= 7 Eeigen=-21188.2988137125249 (Hartree) NormRD=28895.6771922839980 SCF= 8 Eeigen=-21134.7335913594070 (Hartree) NormRD=13740.3273450903180 SCF= 9 Eeigen=-21119.7188043705719 (Hartree) NormRD=6555.1587980160266 SCF= 10 Eeigen=-21123.7413378626079 (Hartree) NormRD=3136.9475028601755 SCF= 11 Eeigen=-21133.2042846264012 (Hartree) NormRD=1505.5561761658892 SCF= 12 Eeigen=-21141.2601820981654 (Hartree) NormRD=724.5110860941635 SCF= 13 Eeigen=-21146.2488935151196 (Hartree) NormRD=349.4527859525242 SCF= 14 Eeigen=-21148.8444231570465 (Hartree) NormRD=168.8716198594422 SCF= 15 Eeigen=-21150.0302852250352 (Hartree) NormRD= 81.7314991716959 SCF= 16 Eeigen=-21150.4870950470176 (Hartree) NormRD= 39.6079652114395 SCF= 17 Eeigen=-21150.5985531473088 (Hartree) NormRD= 19.2139459076444 SCF= 18 Eeigen=-21150.5620563098601 (Hartree) NormRD= 9.3288663260163 SCF= 19 Eeigen=-21150.4756224540797 (Hartree) NormRD= 4.5326329319560 SCF= 20 Eeigen=-21150.3809449620167 (Hartree) NormRD= 2.2036325143528 SCF= 21 Eeigen=-21150.2967870385037 (Hartree) NormRD= 1.0718956074113 SCF= 22 Eeigen=-21150.2275584754098 (Hartree) NormRD= 0.5216146637893 SCF= 23 Eeigen=-21150.1738932427106 (Hartree) NormRD= 0.2539264313153 SCF= 24 Eeigen=-21150.1331900708028 (Hartree) NormRD= 0.1236509672956 SCF= 25 Eeigen=-21150.1029458048906 (Hartree) NormRD= 0.0602276546195 SCF= 26 Eeigen=-21150.0807645665227 (Hartree) NormRD= 0.0293415686445 SCF= 27 Eeigen=-21150.0646410883128 (Hartree) NormRD= 0.0142969119609 SCF= 28 Eeigen=-21150.0530200314679 (Hartree) NormRD= 0.0069671906582 SCF= 29 Eeigen=-21150.0446654081425 (Hartree) NormRD= 0.0033955981394 SCF= 30 Eeigen=-21150.0387073319034 (Hartree) NormRD= 0.0016550333422 SCF= 31 Eeigen=-21150.0344670521954 (Hartree) NormRD= 0.0008067128007 SCF= 32 Eeigen=-21150.0314591601491 (Hartree) NormRD= 0.0003932275111 SCF= 33 Eeigen=-21150.0293348846280 (Hartree) NormRD= 0.0001916791448 SCF= 34 Eeigen=-21150.0278353698086 (Hartree) NormRD= 0.0000934340068 SCF= 35 Eeigen=-21150.0267802332892 (Hartree) NormRD= 0.0000455437900 SCF= 36 Eeigen=-21150.0260223024707 (Hartree) NormRD= 0.0000221993443 SCF= 37 Eeigen=-21150.0255025266742 (Hartree) NormRD= 0.0000108202774 SCF= 38 Eeigen=-21150.0251392435202 (Hartree) NormRD= 0.0000052737367 SCF= 39 Eeigen=-21150.0248858531741 (Hartree) NormRD= 0.0000025702631 SCF= 40 Eeigen=-21150.0247095095510 (Hartree) NormRD= 0.0000012526036 SCF= 41 Eeigen=-21150.0245870560357 (Hartree) NormRD= 0.0000006104144 SCF= 42 Eeigen=-21150.0245022115814 (Hartree) NormRD= 0.0000002974451 SCF= 43 Eeigen=-21150.0244607864079 (Hartree) NormRD= 0.0000001449405 SCF= 44 Eeigen=-21150.0244213086298 (Hartree) NormRD= 0.0000000706181 SCF= 45 Eeigen=-21150.0243941780209 (Hartree) NormRD= 0.0000000344045 SCF= 46 Eeigen=-21150.0243756102391 (Hartree) NormRD= 0.0000000167605 SCF= 47 Eeigen=-21150.0243629184624 (Hartree) NormRD= 0.0000000081645 SCF= 48 Eeigen=-21150.0243542581811 (Hartree) NormRD= 0.0000000039769 SCF= 49 Eeigen=-21150.0243483618979 (Hartree) NormRD= 0.0000000019370 SCF= 50 Eeigen=-21150.0243443583349 (Hartree) NormRD= 0.0000000009434 SCF= 51 Eeigen=-21150.0243416475641 (Hartree) NormRD= 0.0000000004594 SCF= 52 Eeigen=-21150.0243399218307 (Hartree) NormRD= 0.0000000002348 SCF= 53 Eeigen=-21150.0243393741912 (Hartree) NormRD= 0.0000000001773 SCF= 54 Eeigen=-21150.0243392640077 (Hartree) NormRD= 0.0000000001666 SCF= 55 Eeigen=-21150.0243392451302 (Hartree) NormRD= 0.0000000001648 SCF= 56 Eeigen=-21150.0243392417360 (Hartree) NormRD= 0.0000000001645 SCF= 57 Eeigen=-21150.0243392381817 (Hartree) NormRD= 0.0000000001641 SCF= 58 Eeigen=-21150.0243392347838 (Hartree) NormRD= 0.0000000001638 SCF= 59 Eeigen=-21150.0243392312732 (Hartree) NormRD= 0.0000000001635 SCF= 60 Eeigen=-21150.0243392279772 (Hartree) NormRD= 0.0000000001631 SCF= 61 Eeigen=-21150.0243392243538 (Hartree) NormRD= 0.0000000001628 SCF= 62 Eeigen=-21150.0243392211305 (Hartree) NormRD= 0.0000000001625 SCF= 63 Eeigen=-21150.0243392175107 (Hartree) NormRD= 0.0000000001622 SCF= 64 Eeigen=-21150.0243392140910 (Hartree) NormRD= 0.0000000001618 SCF= 65 Eeigen=-21150.0243392106422 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4964.6901791943947 n= 2 l= 0 -956.8617407215183 n= 2 l= 1 -793.3130652077336 n= 3 l= 0 -247.5091929060013 n= 3 l= 1 -202.3610424022962 n= 3 l= 2 -162.2344421012705 n= 4 l= 0 -65.4957398904839 n= 4 l= 1 -50.5717524569003 n= 4 l= 2 -35.3750010833623 n= 4 l= 3 -19.8183600920627 n= 5 l= 0 -14.8816218143696 n= 5 l= 1 -10.0240092284217 n= 5 l= 2 -4.8489132271004 n= 5 l= 3 -0.1588140185053 n= 6 l= 0 -2.0275743231903 n= 6 l= 1 -0.9038462982004 n= 7 l= 0 -0.1311941698208 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21150.0243392106422 Ekin = 39762.9889643321440 EHart = 12478.4679040736646 Exc = -524.1687882440924 Eec = -85173.7022966805089 Etot = Ekin + EHart + Exc + Eec Etot = -33456.4142165187950 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.02674974681020 l mu 0 1 -0.13644792774793 l mu 0 2 0.22073075014347 l mu 0 3 0.76689343455084 l mu 0 4 1.51571401581833 l mu 1 0 -0.90246658253475 l mu 1 1 0.01571585768211 l mu 1 2 0.40128675780867 l mu 1 3 1.00728817845486 l mu 1 4 1.81189771230603 l mu 2 0 -0.01131341966296 l mu 2 1 0.25290775181766 l mu 2 2 0.72624501716246 l mu 2 3 1.40028507009383 l mu 2 4 2.26092505914314 l mu 3 0 -0.15259035519647 l mu 3 1 0.25953656997450 l mu 3 2 0.66714888464318 l mu 3 3 1.24935907153949 l mu 3 4 2.01700228205405 l mu 4 0 0.42529657394025 l mu 4 1 0.91548011275810 l mu 4 2 1.54289772681126 l mu 4 3 2.31445131522610 l mu 4 4 3.24873146711989 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5