*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 10000 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 0.70000 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 3.70000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 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 6.00000 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=-2106.8088160869452 (Hartree) NormRD=6647.2967767356840 SCF= 2 Eeigen=-1963.9165951054961 (Hartree) NormRD=6698.6353228521966 SCF= 3 Eeigen=-1964.0079986214091 (Hartree) NormRD=6684.6551897062900 SCF= 4 Eeigen=-1950.3159502259430 (Hartree) NormRD=1554.9386064226669 SCF= 5 Eeigen=-1606.0466605745155 (Hartree) NormRD=251.5466763477224 SCF= 6 Eeigen=-1681.2240285663711 (Hartree) NormRD= 21.0693652009765 SCF= 7 Eeigen=-1618.6729877967791 (Hartree) NormRD= 2.0973918994933 SCF= 8 Eeigen=-1644.7767426291718 (Hartree) NormRD= 0.3926074338445 SCF= 9 Eeigen=-1630.1541476982893 (Hartree) NormRD= 0.0712959314654 SCF= 10 Eeigen=-1637.1703499767118 (Hartree) NormRD= 0.0185729869092 SCF= 11 Eeigen=-1633.4460613156680 (Hartree) NormRD= 0.0044484641497 SCF= 12 Eeigen=-1635.3079261219657 (Hartree) NormRD= 0.0011889900509 SCF= 13 Eeigen=-1634.3433294460413 (Hartree) NormRD= 0.0003032108150 SCF= 14 Eeigen=-1634.8322678657048 (Hartree) NormRD= 0.0000797162475 SCF= 15 Eeigen=-1634.5816046316556 (Hartree) NormRD= 0.0000206527208 SCF= 16 Eeigen=-1634.7093238083614 (Hartree) NormRD= 0.0000054387062 SCF= 17 Eeigen=-1634.6437988372825 (Hartree) NormRD= 0.0000014269138 SCF= 18 Eeigen=-1634.6773019622069 (Hartree) NormRD= 0.0000003750113 SCF= 19 Eeigen=-1634.6600751691374 (Hartree) NormRD= 0.0000001165106 SCF= 20 Eeigen=-1634.6701443986408 (Hartree) NormRD= 0.0000000397764 SCF= 21 Eeigen=-1634.6644217964010 (Hartree) NormRD= 0.0000000109041 SCF= 22 Eeigen=-1634.6672440911882 (Hartree) NormRD= 0.0000000042209 SCF= 23 Eeigen=-1634.6653489478133 (Hartree) NormRD= 0.0000000014046 SCF= 24 Eeigen=-1634.6663376652125 (Hartree) NormRD= 0.0000000003135 SCF= 25 Eeigen=-1634.6658304444595 (Hartree) NormRD= 0.0000000000877 SCF= 26 Eeigen=-1634.6659119864778 (Hartree) NormRD= 0.0000000000201 SCF= 27 Eeigen=-1634.6659124296061 (Hartree) NormRD= 0.0000000000187 SCF= 28 Eeigen=-1634.6659124511227 (Hartree) NormRD= 0.0000000000187 SCF= 29 Eeigen=-1634.6659124725677 (Hartree) NormRD= 0.0000000000186 SCF= 30 Eeigen=-1634.6659124939308 (Hartree) NormRD= 0.0000000000185 SCF= 31 Eeigen=-1634.6659125152289 (Hartree) NormRD= 0.0000000000185 SCF= 32 Eeigen=-1634.6659125364552 (Hartree) NormRD= 0.0000000000184 SCF= 33 Eeigen=-1634.6659125576118 (Hartree) NormRD= 0.0000000000183 SCF= 34 Eeigen=-1634.6659125786912 (Hartree) NormRD= 0.0000000000183 SCF= 35 Eeigen=-1634.6659125997098 (Hartree) NormRD= 0.0000000000182 SCF= 36 Eeigen=-1634.6659126206500 (Hartree) NormRD= 0.0000000000182 SCF= 37 Eeigen=-1634.6659126415268 (Hartree) NormRD= 0.0000000000181 SCF= 38 Eeigen=-1634.6659126623210 (Hartree) NormRD= 0.0000000000180 SCF= 39 Eeigen=-1634.6659126830482 (Hartree) NormRD= 0.0000000000180 SCF= 40 Eeigen=-1634.6659127037130 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -519.3529941855622 n= 2 l= 0 -68.4141002420949 n= 2 l= 1 -60.5646229144326 n= 3 l= 0 -9.6481591394519 n= 3 l= 1 -7.1676623010146 n= 3 l= 2 -2.9749828497194 n= 4 l= 0 -0.8395253481813 n= 4 l= 1 -0.3354691805425 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1634.6659127037130 Ekin = 2851.6760902270457 EHart = 1184.0997924342109 Exc = -93.1490470696466 Eec = -6731.1174330727135 Etot = Ekin + EHart + Exc + Eec Etot = -2788.4905974811036 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.83800353738914 l mu 0 1 0.13924254497550 l mu 0 2 0.90471004173297 l mu 0 3 2.04501193205576 l mu 0 4 3.49397046358088 l mu 1 0 -0.33344422959705 l mu 1 1 0.30731068086860 l mu 1 2 1.13066697853496 l mu 1 3 2.31041313310599 l mu 1 4 3.80488293134330 l mu 2 0 0.21220291560677 l mu 2 1 0.71294516360185 l mu 2 2 1.54847777275126 l mu 2 3 2.62163028155035 l mu 2 4 3.93187035428425 l mu 3 0 0.53989519544941 l mu 3 1 1.22158889551265 l mu 3 2 2.14927631330672 l mu 3 3 3.36003150011100 l mu 3 4 4.87420987559036 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5