*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 0.04000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1802.8561030655421 (Hartree) NormRD=4832.5044521308619 SCF= 2 Eeigen=-1720.5276116904988 (Hartree) NormRD=5285.1417491274351 SCF= 3 Eeigen=-1720.5919621255746 (Hartree) NormRD=5274.1770935347686 SCF= 4 Eeigen=-1700.2855198375778 (Hartree) NormRD=1257.5704647122752 SCF= 5 Eeigen=-1402.2082902222892 (Hartree) NormRD=185.5689497630412 SCF= 6 Eeigen=-1449.3061959554291 (Hartree) NormRD= 32.0679978207609 SCF= 7 Eeigen=-1412.0293731183663 (Hartree) NormRD= 4.3691649471001 SCF= 8 Eeigen=-1421.9026932549314 (Hartree) NormRD= 0.7197193311145 SCF= 9 Eeigen=-1416.9888355221274 (Hartree) NormRD= 0.1010070938299 SCF= 10 Eeigen=-1418.3995203485522 (Hartree) NormRD= 0.0168766399004 SCF= 11 Eeigen=-1417.6857102105428 (Hartree) NormRD= 0.0023994911089 SCF= 12 Eeigen=-1417.8790900850522 (Hartree) NormRD= 0.0004022421959 SCF= 13 Eeigen=-1417.7751440587697 (Hartree) NormRD= 0.0000576637328 SCF= 14 Eeigen=-1417.8019151579776 (Hartree) NormRD= 0.0000096486417 SCF= 15 Eeigen=-1417.7867015559145 (Hartree) NormRD= 0.0000013911658 SCF= 16 Eeigen=-1417.7904454809657 (Hartree) NormRD= 0.0000002317327 SCF= 17 Eeigen=-1417.7882265121521 (Hartree) NormRD= 0.0000000335863 SCF= 18 Eeigen=-1417.7887520396673 (Hartree) NormRD= 0.0000000055665 SCF= 19 Eeigen=-1417.7884292905408 (Hartree) NormRD= 0.0000000008108 SCF= 20 Eeigen=-1417.7885033258854 (Hartree) NormRD= 0.0000000001337 SCF= 21 Eeigen=-1417.7884653665305 (Hartree) NormRD= 0.0000000000327 SCF= 22 Eeigen=-1417.7884653267324 (Hartree) NormRD= 0.0000000000285 SCF= 23 Eeigen=-1417.7884653242286 (Hartree) NormRD= 0.0000000000284 SCF= 24 Eeigen=-1417.7884653230346 (Hartree) NormRD= 0.0000000000283 SCF= 25 Eeigen=-1417.7884653218332 (Hartree) NormRD= 0.0000000000283 SCF= 26 Eeigen=-1417.7884653206327 (Hartree) NormRD= 0.0000000000282 SCF= 27 Eeigen=-1417.7884653194101 (Hartree) NormRD= 0.0000000000282 SCF= 28 Eeigen=-1417.7884653181964 (Hartree) NormRD= 0.0000000000281 SCF= 29 Eeigen=-1417.7884653169642 (Hartree) NormRD= 0.0000000000281 SCF= 30 Eeigen=-1417.7884653157346 (Hartree) NormRD= 0.0000000000280 SCF= 31 Eeigen=-1417.7884653144913 (Hartree) NormRD= 0.0000000000279 SCF= 32 Eeigen=-1417.7884653132451 (Hartree) NormRD= 0.0000000000279 SCF= 33 Eeigen=-1417.7884653119902 (Hartree) NormRD= 0.0000000000278 SCF= 34 Eeigen=-1417.7884653107349 (Hartree) NormRD= 0.0000000000278 SCF= 35 Eeigen=-1417.7884653094684 (Hartree) NormRD= 0.0000000000277 SCF= 36 Eeigen=-1417.7884653081969 (Hartree) NormRD= 0.0000000000277 SCF= 37 Eeigen=-1417.7884653069177 (Hartree) NormRD= 0.0000000000276 SCF= 38 Eeigen=-1417.7884653056310 (Hartree) NormRD= 0.0000000000276 SCF= 39 Eeigen=-1417.7884653043407 (Hartree) NormRD= 0.0000000000275 SCF= 40 Eeigen=-1417.7884653030396 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -458.7389105391958 n= 2 l= 0 -58.9723393120174 n= 2 l= 1 -51.9341279755232 n= 3 l= 0 -7.7945849704682 n= 3 l= 1 -5.6122104655250 n= 3 l= 2 -1.9315774006575 n= 4 l= 0 -0.6272482812150 n= 4 l= 1 -0.2321236110955 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1417.7884653030396 Ekin = 2476.8974818351448 EHart = 1038.2668186094782 Exc = -84.7198056582599 Eec = -5858.9810904161777 Etot = Ekin + EHart + Exc + Eec Etot = -2428.5365956298147 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.62499283584104 l mu 0 1 0.12410835014091 l mu 0 2 0.78492201044674 l mu 0 3 1.75491911963401 l mu 0 4 2.96956858480686 l mu 1 0 -0.22977268624237 l mu 1 1 0.27611941474697 l mu 1 2 0.97863179098993 l mu 1 3 1.94537645363214 l mu 1 4 3.07402153531784 l mu 2 0 -1.93357220125940 l mu 2 1 0.19828449843769 l mu 2 2 0.69844474148708 l mu 2 3 1.53580024223234 l mu 2 4 2.69581212632103 l mu 3 0 0.44720887578245 l mu 3 1 1.03882310021447 l mu 3 2 1.85147221869552 l mu 3 3 2.90057345935682 l mu 3 4 4.19309859478689 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5