*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.50000 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 0.10000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-625.4059767696625 (Hartree) NormRD= 2.2432551984287 SCF= 2 Eeigen=-624.6193612480354 (Hartree) NormRD= 2.0884449240157 SCF= 3 Eeigen=-624.4167400015946 (Hartree) NormRD= 2.0229861863088 SCF= 4 Eeigen=-622.3539628874230 (Hartree) NormRD= 1.5712406769953 SCF= 5 Eeigen=-663.8620374323966 (Hartree) NormRD= 4.4923128827771 SCF= 6 Eeigen=-644.1288619500472 (Hartree) NormRD= 1.3802403304673 SCF= 7 Eeigen=-626.9270109802019 (Hartree) NormRD= 0.1120595802600 SCF= 8 Eeigen=-620.4640342256765 (Hartree) NormRD= 0.0311681649584 SCF= 9 Eeigen=-619.4693218394366 (Hartree) NormRD= 0.0100232369999 SCF= 10 Eeigen=-619.8582267157061 (Hartree) NormRD= 0.0012466041439 SCF= 11 Eeigen=-618.7786430559055 (Hartree) NormRD= 0.0028308832626 SCF= 12 Eeigen=-619.3302853161316 (Hartree) NormRD= 0.0000450039534 SCF= 13 Eeigen=-619.3908205884522 (Hartree) NormRD= 0.0000054231792 SCF= 14 Eeigen=-619.3965563865376 (Hartree) NormRD= 0.0000024906499 SCF= 15 Eeigen=-619.3929681538793 (Hartree) NormRD= 0.0000005262637 SCF= 16 Eeigen=-619.3910649331319 (Hartree) NormRD= 0.0000000568397 SCF= 17 Eeigen=-619.3905679801326 (Hartree) NormRD= 0.0000000041961 SCF= 18 Eeigen=-619.3903814295307 (Hartree) NormRD= 0.0000000002525 SCF= 19 Eeigen=-619.3905591386351 (Hartree) NormRD= 0.0000000001141 SCF= 20 Eeigen=-619.3904697950542 (Hartree) NormRD= 0.0000000000135 SCF= 21 Eeigen=-619.3904673428503 (Hartree) NormRD= 0.0000000000121 SCF= 22 Eeigen=-619.3904672458229 (Hartree) NormRD= 0.0000000000121 SCF= 23 Eeigen=-619.3904671491709 (Hartree) NormRD= 0.0000000000120 SCF= 24 Eeigen=-619.3904670528819 (Hartree) NormRD= 0.0000000000120 SCF= 25 Eeigen=-619.3904669569633 (Hartree) NormRD= 0.0000000000119 SCF= 26 Eeigen=-619.3904668614188 (Hartree) NormRD= 0.0000000000119 SCF= 27 Eeigen=-619.3904667662325 (Hartree) NormRD= 0.0000000000118 SCF= 28 Eeigen=-619.3904666714437 (Hartree) NormRD= 0.0000000000118 SCF= 29 Eeigen=-619.3904665769589 (Hartree) NormRD= 0.0000000000117 SCF= 30 Eeigen=-619.3904664828699 (Hartree) NormRD= 0.0000000000117 SCF= 31 Eeigen=-619.3904663891428 (Hartree) NormRD= 0.0000000000116 SCF= 32 Eeigen=-619.3904662957718 (Hartree) NormRD= 0.0000000000116 SCF= 33 Eeigen=-619.3904662027517 (Hartree) NormRD= 0.0000000000115 SCF= 34 Eeigen=-619.3904661101002 (Hartree) NormRD= 0.0000000000115 SCF= 35 Eeigen=-619.3904660177999 (Hartree) NormRD= 0.0000000000114 SCF= 36 Eeigen=-619.3904659258559 (Hartree) NormRD= 0.0000000000114 SCF= 37 Eeigen=-619.3904658342614 (Hartree) NormRD= 0.0000000000113 SCF= 38 Eeigen=-619.3904657430221 (Hartree) NormRD= 0.0000000000113 SCF= 39 Eeigen=-619.3904656521240 (Hartree) NormRD= 0.0000000000112 SCF= 40 Eeigen=-619.3904655615894 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.4605098192702 n= 2 l= 0 -24.4445961600764 n= 2 l= 1 -20.5964509543815 n= 3 l= 0 -2.6900675158522 n= 3 l= 1 -1.6620321605199 n= 3 l= 2 -0.1011118684746 n= 4 l= 0 -0.1436605394102 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -619.3904655615894 Ekin = 1056.5338427766224 EHart = 444.4507324970708 Exc = -46.5608692803909 Eec = -2503.2040756709321 Etot = Ekin + EHart + Exc + Eec Etot = -1048.7803696776298 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.68831740985839 l mu 0 1 -0.15516344224869 l mu 0 2 0.17406031786891 l mu 0 3 0.65689607230305 l mu 0 4 1.33387863941730 l mu 1 0 -1.65725013965560 l mu 1 1 -0.01189186593510 l mu 1 2 0.30205269169253 l mu 1 3 0.81973599099387 l mu 1 4 1.53339139238718 l mu 2 0 -0.09775447705836 l mu 2 1 0.16950177804623 l mu 2 2 0.55098897101447 l mu 2 3 1.12294407079680 l mu 2 4 1.88633646675250 l mu 3 0 0.28947891842172 l mu 3 1 0.70185277222767 l mu 3 2 1.26383068086031 l mu 3 3 1.97399704004975 l mu 3 4 2.83675347477643 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5