*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9389.7073150786018 (Hartree) NormRD=117671.0717560664343 SCF= 2 Eeigen=-8810.9393852293106 (Hartree) NormRD=109895.3970500752621 SCF= 3 Eeigen=-8807.3977874714910 (Hartree) NormRD=106370.3104060016194 SCF= 4 Eeigen=-8992.0884243834971 (Hartree) NormRD=35689.7491469961969 SCF= 5 Eeigen=-8275.3961113841015 (Hartree) NormRD=11221.6439805727732 SCF= 6 Eeigen=-8072.5294335856734 (Hartree) NormRD=3796.6650397302674 SCF= 7 Eeigen=-8034.4785676795645 (Hartree) NormRD=1289.9312056906672 SCF= 8 Eeigen=-8032.5352687391787 (Hartree) NormRD=442.2371315663712 SCF= 9 Eeigen=-8028.3341427789292 (Hartree) NormRD=153.1731092778448 SCF= 10 Eeigen=-8027.3121720366726 (Hartree) NormRD= 53.4287023499966 SCF= 11 Eeigen=-8025.5850029881058 (Hartree) NormRD= 18.7362084982595 SCF= 12 Eeigen=-8025.2472898473516 (Hartree) NormRD= 6.5961234179177 SCF= 13 Eeigen=-8024.5078360762291 (Hartree) NormRD= 2.3282861367270 SCF= 14 Eeigen=-8024.4807518787302 (Hartree) NormRD= 0.8238394317826 SCF= 15 Eeigen=-8024.1515743073332 (Hartree) NormRD= 0.2918844705107 SCF= 16 Eeigen=-8024.2021149025832 (Hartree) NormRD= 0.1036133485169 SCF= 17 Eeigen=-8024.0438094236242 (Hartree) NormRD= 0.0367917136785 SCF= 18 Eeigen=-8024.0961254414524 (Hartree) NormRD= 0.0130892856323 SCF= 19 Eeigen=-8024.0148979927135 (Hartree) NormRD= 0.0046531483102 SCF= 20 Eeigen=-8024.0540007849550 (Hartree) NormRD= 0.0016583928056 SCF= 21 Eeigen=-8024.0101484049019 (Hartree) NormRD= 0.0005898273981 SCF= 22 Eeigen=-8024.0363014866134 (Hartree) NormRD= 0.0002106315297 SCF= 23 Eeigen=-8024.0116662356295 (Hartree) NormRD= 0.0000749131310 SCF= 24 Eeigen=-8024.0282319156959 (Hartree) NormRD= 0.0000268342075 SCF= 25 Eeigen=-8024.0140351653772 (Hartree) NormRD= 0.0000095439533 SCF= 26 Eeigen=-8024.0242566953257 (Hartree) NormRD= 0.0000034394036 SCF= 27 Eeigen=-8024.0159323406542 (Hartree) NormRD= 0.0000012251318 SCF= 28 Eeigen=-8024.0221511224436 (Hartree) NormRD= 0.0000004474001 SCF= 29 Eeigen=-8024.0172231896049 (Hartree) NormRD= 0.0000001609691 SCF= 30 Eeigen=-8024.0211600645735 (Hartree) NormRD= 0.0000000612662 SCF= 31 Eeigen=-8024.0179437093802 (Hartree) NormRD= 0.0000000228879 SCF= 32 Eeigen=-8024.0204053578527 (Hartree) NormRD= 0.0000000092957 SCF= 33 Eeigen=-8024.0184815905031 (Hartree) NormRD= 0.0000000037275 SCF= 34 Eeigen=-8024.0199648012003 (Hartree) NormRD= 0.0000000016890 SCF= 35 Eeigen=-8024.0188196019526 (Hartree) NormRD= 0.0000000007620 SCF= 36 Eeigen=-8024.0196979817210 (Hartree) NormRD= 0.0000000003950 SCF= 37 Eeigen=-8024.0191795879527 (Hartree) NormRD= 0.0000000000858 SCF= 38 Eeigen=-8024.0192515755061 (Hartree) NormRD= 0.0000000000478 SCF= 39 Eeigen=-8024.0192544549000 (Hartree) NormRD= 0.0000000000463 SCF= 40 Eeigen=-8024.0192547210427 (Hartree) NormRD= 0.0000000000462 SCF= 41 Eeigen=-8024.0192549860130 (Hartree) NormRD= 0.0000000000461 SCF= 42 Eeigen=-8024.0192552497701 (Hartree) NormRD= 0.0000000000459 SCF= 43 Eeigen=-8024.0192555123695 (Hartree) NormRD= 0.0000000000458 SCF= 44 Eeigen=-8024.0192557738219 (Hartree) NormRD= 0.0000000000457 SCF= 45 Eeigen=-8024.0192560341411 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2097.0465780827508 n= 2 l= 0 -352.6828295358580 n= 2 l= 1 -313.1483952338668 n= 3 l= 0 -79.0013754138711 n= 3 l= 1 -67.0011069307280 n= 3 l= 2 -51.2895882105729 n= 4 l= 0 -15.5420664847114 n= 4 l= 1 -11.5859487837735 n= 4 l= 2 -6.0962849742963 n= 4 l= 3 -0.1025273092185 n= 5 l= 0 -1.8975653213293 n= 5 l= 1 -0.9819312774747 n= 6 l= 0 -0.1425367213638 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8024.0192560341411 Ekin = 14186.0119975459074 EHart = 5131.2919508344903 Exc = -270.0617943289952 Eec = -32114.2076054768186 Etot = Ekin + EHart + Exc + Eec Etot = -13066.9654514254162 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.89640383267553 l mu 0 1 -0.14561036914478 l mu 0 2 0.09059151658269 l mu 0 3 0.40689663508418 l mu 0 4 0.85573040990379 l mu 1 0 -0.97985673459523 l mu 1 1 -0.03140455992458 l mu 1 2 0.18741828134371 l mu 1 3 0.53517448285294 l mu 1 4 1.01181033715162 l mu 2 0 -0.03560549072883 l mu 2 1 0.12584945417539 l mu 2 2 0.39503618610529 l mu 2 3 0.78859471170469 l mu 2 4 1.30063859081824 l mu 3 0 -0.08586894365817 l mu 3 1 0.16132507975086 l mu 3 2 0.41327426051701 l mu 3 3 0.77441178179289 l mu 3 4 1.24968088510173 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5