*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.485 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2462.3421596261364 (Hartree) NormRD=8834.1698829482411 SCF= 2 Eeigen=-2179.4611555939859 (Hartree) NormRD=8597.1847996602828 SCF= 3 Eeigen=-2170.2571342741935 (Hartree) NormRD=7924.7575322974499 SCF= 4 Eeigen=-2092.6621204927842 (Hartree) NormRD=1903.9926308900622 SCF= 5 Eeigen=-1946.4069165530132 (Hartree) NormRD=228.0975777689620 SCF= 6 Eeigen=-1835.6369896217727 (Hartree) NormRD= 16.9299541491347 SCF= 7 Eeigen=-1873.4642961494612 (Hartree) NormRD= 1.1305892773619 SCF= 8 Eeigen=-1850.2367240099693 (Hartree) NormRD= 0.1881511567390 SCF= 9 Eeigen=-1863.9961343533275 (Hartree) NormRD= 0.0649092752287 SCF= 10 Eeigen=-1855.2487045868115 (Hartree) NormRD= 0.0235803869672 SCF= 11 Eeigen=-1860.6235052783361 (Hartree) NormRD= 0.0090279231512 SCF= 12 Eeigen=-1857.2600253942310 (Hartree) NormRD= 0.0034542502105 SCF= 13 Eeigen=-1859.3436411449179 (Hartree) NormRD= 0.0013310008666 SCF= 14 Eeigen=-1858.0449094472406 (Hartree) NormRD= 0.0005143677562 SCF= 15 Eeigen=-1858.8521667469420 (Hartree) NormRD= 0.0001989860473 SCF= 16 Eeigen=-1858.3494884195775 (Hartree) NormRD= 0.0000768511165 SCF= 17 Eeigen=-1858.6617907465497 (Hartree) NormRD= 0.0000297668083 SCF= 18 Eeigen=-1858.4672906087999 (Hartree) NormRD= 0.0000115631005 SCF= 19 Eeigen=-1858.5884619701451 (Hartree) NormRD= 0.0000044891545 SCF= 20 Eeigen=-1858.5129455782253 (Hartree) NormRD= 0.0000017432629 SCF= 21 Eeigen=-1858.5600033793273 (Hartree) NormRD= 0.0000006769660 SCF= 22 Eeigen=-1858.5306736456921 (Hartree) NormRD= 0.0000002977341 SCF= 23 Eeigen=-1858.5503977900371 (Hartree) NormRD= 0.0000001321920 SCF= 24 Eeigen=-1858.5375073455257 (Hartree) NormRD= 0.0000000512647 SCF= 25 Eeigen=-1858.5455168607978 (Hartree) NormRD= 0.0000000251550 SCF= 26 Eeigen=-1858.5397170408889 (Hartree) NormRD= 0.0000000109932 SCF= 27 Eeigen=-1858.5433381175380 (Hartree) NormRD= 0.0000000040726 SCF= 28 Eeigen=-1858.5410707369817 (Hartree) NormRD= 0.0000000015823 SCF= 29 Eeigen=-1858.5424858028471 (Hartree) NormRD= 0.0000000006137 SCF= 30 Eeigen=-1858.5415945324194 (Hartree) NormRD= 0.0000000002399 SCF= 31 Eeigen=-1858.5419351923872 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -573.0166517000507 n= 2 l= 0 -78.4167341526649 n= 2 l= 1 -69.4907722766028 n= 3 l= 0 -12.1193078187477 n= 3 l= 1 -9.3851589957655 n= 3 l= 2 -4.9957156246071 n= 4 l= 0 -1.5881612225604 n= 4 l= 1 -0.9309977268181 n= 4 l= 2 -0.1006543266827 n= 5 l= 0 -0.1459192816425 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1858.5419351923872 Ekin = 3190.1818512011732 EHart = 1315.3846851305734 Exc = -80.6178303330723 Eec = -7577.1062451825819 Etot = Ekin + EHart + Exc + Eec Etot = -3152.1575391839074 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.58706096994321 l mu 0 1 -0.14881444474567 l mu 0 2 0.08375404625768 l mu 0 3 0.40742653978388 l mu 0 4 0.86010421385555 l mu 1 0 -0.92877622085093 l mu 1 1 -0.04632448352828 l mu 1 2 0.16866165553437 l mu 1 3 0.52010335177495 l mu 1 4 0.99649272426001 l mu 2 0 -0.09941340672832 l mu 2 1 0.09237421025728 l mu 2 2 0.35392491835090 l mu 2 3 0.74125803296533 l mu 2 4 1.24492969413561 l mu 3 0 0.14228657255824 l mu 3 1 0.37299342370465 l mu 3 2 0.70098847270201 l mu 3 3 1.12916180860690 l mu 3 4 1.67019502109417 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5