*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si5.5R Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 14.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 10.00000 log.deri.RadF.calc OFF log.deri.MinE -4.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-165.8268363044916 (Hartree) NormRD= 0.0596186690616 SCF= 2 Eeigen=-165.7530761659176 (Hartree) NormRD= 0.0453690712131 SCF= 3 Eeigen=-165.7378000712846 (Hartree) NormRD= 0.0449621085198 SCF= 4 Eeigen=-164.0442629343390 (Hartree) NormRD= 0.0115308804000 SCF= 5 Eeigen=-163.1591152365072 (Hartree) NormRD= 0.0015054707375 SCF= 6 Eeigen=-162.9275767242779 (Hartree) NormRD= 0.0001162304036 SCF= 7 Eeigen=-162.8698094317792 (Hartree) NormRD= 0.0000048465739 SCF= 8 Eeigen=-162.8581910246436 (Hartree) NormRD= 0.0000001742860 SCF= 9 Eeigen=-162.8558966122841 (Hartree) NormRD= 0.0000000066990 SCF= 10 Eeigen=-162.8554359627248 (Hartree) NormRD= 0.0000000002915 SCF= 11 Eeigen=-162.8553939631100 (Hartree) NormRD= 0.0000000000124 SCF= 12 Eeigen=-162.8553891845669 (Hartree) NormRD= 0.0000000000074 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.4354740497217 n= 2 l= 0 -5.1326037402797 n= 2 l= 1 -3.5466760283399 n= 3 l= 0 -0.3937470106216 n= 3 l= 1 -0.1276106964002 n= 3 l= 2 0.2138171428199 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.8553891845669 Ekin = 289.0736495910196 EHart = 131.7998614429475 Exc = -19.5871645500814 Eec = -689.6496974804240 Etot = Ekin + EHart + Exc + Eec Etot = -288.3633509965383 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.39235336644544 l mu 0 1 0.33986598066897 l mu 0 2 1.34864144999441 l mu 0 3 2.67003696906065 l mu 0 4 4.19462686336811 l mu 1 0 -0.12578130824080 l mu 1 1 0.51834110716505 l mu 1 2 1.52497610606001 l mu 1 3 2.82113465662050 l mu 1 4 4.41192398893640 l mu 2 0 0.21622789842288 l mu 2 1 0.81490777670382 l mu 2 2 1.79932738079907 l mu 2 3 3.15252053589202 l mu 2 4 4.87344115538812 l mu 3 0 0.60677948844401 l mu 3 1 1.50439959376145 l mu 3 2 2.79606090675457 l mu 3 3 4.49553066969699 l mu 3 4 6.58383100282411 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5