*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 61 max.ocupied.N 6 total.electron 61.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 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 1.50000 local.origin.ratio 4.00000 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 11.00000 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=-6781.4738116680592 (Hartree) NormRD=66392.4187282600469 SCF= 2 Eeigen=-6742.1164037295684 (Hartree) NormRD=67048.9066044450010 SCF= 3 Eeigen=-6742.9347950659912 (Hartree) NormRD=66906.3568981377466 SCF= 4 Eeigen=-6969.2292914804520 (Hartree) NormRD=22822.9540508549508 SCF= 5 Eeigen=-7029.2826432868360 (Hartree) NormRD=7288.8143339020744 SCF= 6 Eeigen=-6599.1423310082837 (Hartree) NormRD=2554.9002073107067 SCF= 7 Eeigen=-6249.7640674215745 (Hartree) NormRD=809.8518299136944 SCF= 8 Eeigen=-6248.0203838370053 (Hartree) NormRD=282.8423605729498 SCF= 9 Eeigen=-6216.3167702066694 (Hartree) NormRD=100.3132468156347 SCF= 10 Eeigen=-6214.5901293205370 (Hartree) NormRD= 34.9894089751563 SCF= 11 Eeigen=-6195.1897033519244 (Hartree) NormRD= 12.4547632340560 SCF= 12 Eeigen=-6195.7345765196142 (Hartree) NormRD= 4.3118751430612 SCF= 13 Eeigen=-6191.5008280570619 (Hartree) NormRD= 1.5101611431735 SCF= 14 Eeigen=-6191.2833522782057 (Hartree) NormRD= 0.5399606070013 SCF= 15 Eeigen=-6190.5017352054219 (Hartree) NormRD= 0.1909040773788 SCF= 16 Eeigen=-6190.3448454233940 (Hartree) NormRD= 0.0674903133395 SCF= 17 Eeigen=-6190.1820614128019 (Hartree) NormRD= 0.0238856800553 SCF= 18 Eeigen=-6190.1254857183485 (Hartree) NormRD= 0.0084565565128 SCF= 19 Eeigen=-6190.0866059168593 (Hartree) NormRD= 0.0029960918339 SCF= 20 Eeigen=-6190.0694011937239 (Hartree) NormRD= 0.0010619955488 SCF= 21 Eeigen=-6190.0592928175602 (Hartree) NormRD= 0.0003766374978 SCF= 22 Eeigen=-6190.0543244726214 (Hartree) NormRD= 0.0001336345625 SCF= 23 Eeigen=-6190.0515885735012 (Hartree) NormRD= 0.0000474352644 SCF= 24 Eeigen=-6190.0501896938604 (Hartree) NormRD= 0.0000168441245 SCF= 25 Eeigen=-6190.0494441616274 (Hartree) NormRD= 0.0000059833606 SCF= 26 Eeigen=-6190.0490613715583 (Hartree) NormRD= 0.0000021260526 SCF= 27 Eeigen=-6190.0488634691410 (Hartree) NormRD= 0.0000007556482 SCF= 28 Eeigen=-6190.0487642471307 (Hartree) NormRD= 0.0000002686380 SCF= 29 Eeigen=-6190.0487154562634 (Hartree) NormRD= 0.0000000955221 SCF= 30 Eeigen=-6190.0486926140657 (Hartree) NormRD= 0.0000000339716 SCF= 31 Eeigen=-6190.0486826442639 (Hartree) NormRD= 0.0000000120835 SCF= 32 Eeigen=-6190.0486789053921 (Hartree) NormRD= 0.0000000042986 SCF= 33 Eeigen=-6190.0486780019528 (Hartree) NormRD= 0.0000000015293 SCF= 34 Eeigen=-6190.0486782719554 (Hartree) NormRD= 0.0000000005442 SCF= 35 Eeigen=-6190.0486789268807 (Hartree) NormRD= 0.0000000001936 SCF= 36 Eeigen=-6190.0486793046803 (Hartree) NormRD= 0.0000000001179 SCF= 37 Eeigen=-6190.0486793724667 (Hartree) NormRD= 0.0000000001081 SCF= 38 Eeigen=-6190.0486793803184 (Hartree) NormRD= 0.0000000001070 SCF= 39 Eeigen=-6190.0486793819082 (Hartree) NormRD= 0.0000000001068 SCF= 40 Eeigen=-6190.0486793834798 (Hartree) NormRD= 0.0000000001066 SCF= 41 Eeigen=-6190.0486793850541 (Hartree) NormRD= 0.0000000001064 SCF= 42 Eeigen=-6190.0486793866039 (Hartree) NormRD= 0.0000000001062 SCF= 43 Eeigen=-6190.0486793881710 (Hartree) NormRD= 0.0000000001060 SCF= 44 Eeigen=-6190.0486793897580 (Hartree) NormRD= 0.0000000001058 SCF= 45 Eeigen=-6190.0486793913406 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1648.0142301849373 n= 2 l= 0 -268.1957336578336 n= 2 l= 1 -240.1572552457318 n= 3 l= 0 -58.4630384236490 n= 3 l= 1 -49.6936703998915 n= 3 l= 2 -37.2129838961868 n= 4 l= 0 -11.5956656966418 n= 4 l= 1 -8.7151421439526 n= 4 l= 2 -4.5241021178376 n= 4 l= 3 -0.0714462458803 n= 5 l= 0 -1.5350418998679 n= 5 l= 1 -0.8419058621180 n= 6 l= 0 -0.1326631928366 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6190.0486793913406 Ekin = 10692.4109689857523 EHart = 3893.0239615353594 Exc = -222.0765230385066 Eec = -24373.8523918221617 Etot = Ekin + EHart + Exc + Eec Etot = -10010.4939843395568 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.53314957821530 l mu 0 1 -0.13325025809050 l mu 0 2 0.07009239772170 l mu 0 3 0.33437548508077 l mu 0 4 0.71050492437560 l mu 1 0 -0.83981333813131 l mu 1 1 -0.03881254548905 l mu 1 2 0.14571339842334 l mu 1 3 0.43372087463233 l mu 1 4 0.82919210061434 l mu 2 0 -0.07030747451215 l mu 2 1 0.08742599078448 l mu 2 2 0.30970407258126 l mu 2 3 0.63638396714225 l mu 2 4 1.06165411961759 l mu 3 0 -0.06033235247820 l mu 3 1 0.12522913800205 l mu 3 2 0.32829108275745 l mu 3 3 0.62094529595138 l mu 3 4 1.00523687216221 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5