*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga5.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 8000 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 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.90000 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 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-1138.6619639822516 (Hartree) NormRD= 2.8293638979518 SCF= 2 Eeigen=-1111.4403632220069 (Hartree) NormRD= 0.0061366801632 SCF= 3 Eeigen=-1111.4368109767224 (Hartree) NormRD= 0.0061151976194 SCF= 4 Eeigen=-1110.4524979582366 (Hartree) NormRD= 0.0026997793382 SCF= 5 Eeigen=-1109.3305254989687 (Hartree) NormRD= 0.0004520864441 SCF= 6 Eeigen=-1108.8176737198326 (Hartree) NormRD= 0.0000565983490 SCF= 7 Eeigen=-1108.6102726156521 (Hartree) NormRD= 0.0000049275459 SCF= 8 Eeigen=-1108.5923536892069 (Hartree) NormRD= 0.0000020867849 SCF= 9 Eeigen=-1108.5505502338215 (Hartree) NormRD= 0.0000026603519 SCF= 10 Eeigen=-1108.5706636821631 (Hartree) NormRD= 0.0000000110025 SCF= 11 Eeigen=-1108.5695911431519 (Hartree) NormRD= 0.0000000031923 SCF= 12 Eeigen=-1108.5699781939231 (Hartree) NormRD= 0.0000000025375 SCF= 13 Eeigen=-1108.5683374461178 (Hartree) NormRD= 0.0000000042002 SCF= 14 Eeigen=-1108.5690248228079 (Hartree) NormRD= 0.0000000000601 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -370.1628539823593 n= 2 l= 0 -45.1237666336516 n= 2 l= 1 -40.0231949178499 n= 3 l= 0 -5.1327425173612 n= 3 l= 1 -3.4908901620340 n= 3 l= 2 -0.6206337120407 n= 4 l= 0 -0.2352634100250 n= 4 l= 1 0.0310758636968 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1108.5690248228079 Ekin = 1915.6759948244755 EHart = 837.9634038883198 Exc = -72.0722902160490 Eec = -4604.7217911100624 Etot = Ekin + EHart + Exc + Eec Etot = -1923.1546826133160 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23432202091716 l mu 0 1 0.62096875787576 l mu 0 2 1.92118282872064 l mu 0 3 3.53023384780910 l mu 0 4 5.39344695738084 l mu 1 0 0.03310722294955 l mu 1 1 0.87259085903734 l mu 1 2 2.21353130331175 l mu 1 3 3.93914402203220 l mu 1 4 6.05069889904953 l mu 2 0 0.39379283416754 l mu 2 1 1.34625427887838 l mu 2 2 2.86963280081562 l mu 2 3 4.88281109841532 l mu 2 4 7.29490972978549 l mu 3 0 0.78938195421518 l mu 3 1 1.93435040191341 l mu 3 2 3.59952132337604 l mu 3 3 5.78414938322277 l mu 3 4 8.42221654407412 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5