*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr6.0 Log.print OFF <<< Calculation type >>> eq.type sch 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 -7.000 grid.xmax 2.079 grid.num 7000 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 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 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=-2100.2563325663355 (Hartree) NormRD=6292.7324219455722 SCF= 2 Eeigen=-1931.5708954649647 (Hartree) NormRD=6242.6549085428042 SCF= 3 Eeigen=-1928.1489725848696 (Hartree) NormRD=4755.4839873789233 SCF= 4 Eeigen=-1890.4759570067140 (Hartree) NormRD=907.2411420685027 SCF= 5 Eeigen=-1698.1890737992503 (Hartree) NormRD=122.9364026576599 SCF= 6 Eeigen=-1582.3393989779402 (Hartree) NormRD= 10.5560113190937 SCF= 7 Eeigen=-1641.3495506195845 (Hartree) NormRD= 4.2193470992554 SCF= 8 Eeigen=-1588.4105314694525 (Hartree) NormRD= 1.3705610651612 SCF= 9 Eeigen=-1624.1321918890471 (Hartree) NormRD= 0.6837610462882 SCF= 10 Eeigen=-1597.8387225970969 (Hartree) NormRD= 0.3421081554523 SCF= 11 Eeigen=-1616.3734307198690 (Hartree) NormRD= 0.1742199465908 SCF= 12 Eeigen=-1602.9428367418384 (Hartree) NormRD= 0.0890712857400 SCF= 13 Eeigen=-1612.4888334299601 (Hartree) NormRD= 0.0456436643588 SCF= 14 Eeigen=-1605.6091707668593 (Hartree) NormRD= 0.0234170974094 SCF= 15 Eeigen=-1610.5182998338460 (Hartree) NormRD= 0.0120140679166 SCF= 16 Eeigen=-1606.9906775020252 (Hartree) NormRD= 0.0061678279065 SCF= 17 Eeigen=-1609.5132161020360 (Hartree) NormRD= 0.0031684782851 SCF= 18 Eeigen=-1607.7023243287892 (Hartree) NormRD= 0.0016275253954 SCF= 19 Eeigen=-1608.9987490060364 (Hartree) NormRD= 0.0008356947559 SCF= 20 Eeigen=-1608.0689099319593 (Hartree) NormRD= 0.0004293006423 SCF= 21 Eeigen=-1608.7350203012970 (Hartree) NormRD= 0.0002202846055 SCF= 22 Eeigen=-1608.2577731735785 (Hartree) NormRD= 0.0001127370804 SCF= 23 Eeigen=-1608.5991251533087 (Hartree) NormRD= 0.0000578082211 SCF= 24 Eeigen=-1608.3543360863589 (Hartree) NormRD= 0.0000296617643 SCF= 25 Eeigen=-1608.5296194547552 (Hartree) NormRD= 0.0000151649974 SCF= 26 Eeigen=-1608.4042755584396 (Hartree) NormRD= 0.0000077285561 SCF= 27 Eeigen=-1608.4939126487131 (Hartree) NormRD= 0.0000039952998 SCF= 28 Eeigen=-1608.4294649268459 (Hartree) NormRD= 0.0000020696312 SCF= 29 Eeigen=-1608.4758008557487 (Hartree) NormRD= 0.0000010706114 SCF= 30 Eeigen=-1608.4424810246846 (Hartree) NormRD= 0.0000005537306 SCF= 31 Eeigen=-1608.4664400825166 (Hartree) NormRD= 0.0000002449060 SCF= 32 Eeigen=-1608.4509815377210 (Hartree) NormRD= 0.0000001164417 SCF= 33 Eeigen=-1608.4618809978645 (Hartree) NormRD= 0.0000000603895 SCF= 34 Eeigen=-1608.4540224557963 (Hartree) NormRD= 0.0000000309531 SCF= 35 Eeigen=-1608.4596754739541 (Hartree) NormRD= 0.0000000219767 SCF= 36 Eeigen=-1608.4545769478409 (Hartree) NormRD= 0.0000000134097 SCF= 37 Eeigen=-1608.4582528268288 (Hartree) NormRD= 0.0000000067515 SCF= 38 Eeigen=-1608.4556023101682 (Hartree) NormRD= 0.0000000035088 SCF= 39 Eeigen=-1608.4575072316393 (Hartree) NormRD= 0.0000000018111 SCF= 40 Eeigen=-1608.4561370873794 (Hartree) NormRD= 0.0000000009366 SCF= 41 Eeigen=-1608.4571222928789 (Hartree) NormRD= 0.0000000020741 SCF= 42 Eeigen=-1608.4567453767263 (Hartree) NormRD= 0.0000000005815 SCF= 43 Eeigen=-1608.4565026641085 (Hartree) NormRD= 0.0000000001167 SCF= 44 Eeigen=-1608.4564667153281 (Hartree) NormRD= 0.0000000000667 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -510.0801503383069 n= 2 l= 0 -66.3147416094741 n= 2 l= 1 -60.0660570461813 n= 3 l= 0 -9.2988107149471 n= 3 l= 1 -7.0996567769157 n= 3 l= 2 -3.0438256030616 n= 4 l= 0 -0.8063856039000 n= 4 l= 1 -0.3372918688123 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1608.4564667153281 Ekin = 2739.3447937884284 EHart = 1173.9341148070316 Exc = -91.9112895622619 Eec = -6573.8932700081969 Etot = Ekin + EHart + Exc + Eec Etot = -2752.5256509749988 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.80563220618602 l mu 0 1 0.14253061267349 l mu 0 2 0.89202256720178 l mu 0 3 1.96039126871775 l mu 0 4 3.26482981876229 l mu 1 0 -0.33602076871254 l mu 1 1 0.30646502605905 l mu 1 2 1.12132000080144 l mu 1 3 2.26933289171410 l mu 1 4 3.70852629597582 l mu 2 0 0.20277662915403 l mu 2 1 0.71455121646042 l mu 2 2 1.63262404258690 l mu 2 3 2.92581195880929 l mu 2 4 4.55307579715541 l mu 3 0 0.54095788396850 l mu 3 1 1.24388425437672 l mu 3 2 2.25439519679548 l mu 3 3 3.62619789763559 l mu 3 4 5.35925367558867 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5