*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 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 0.70000 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 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< 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=-1145.9845571531673 (Hartree) NormRD= 10.4972463717639 SCF= 2 Eeigen=-1130.7659663212576 (Hartree) NormRD= 16.2725804232122 SCF= 3 Eeigen=-1130.7545271580279 (Hartree) NormRD= 16.2388264991176 SCF= 4 Eeigen=-1125.1195724158422 (Hartree) NormRD= 4.0890125786068 SCF= 5 Eeigen=-1125.1641430827192 (Hartree) NormRD= 0.4830127099551 SCF= 6 Eeigen=-1123.1144171843000 (Hartree) NormRD= 0.0427428695866 SCF= 7 Eeigen=-1124.8029303576329 (Hartree) NormRD= 0.0104027634709 SCF= 8 Eeigen=-1122.7318788250975 (Hartree) NormRD= 0.0076862463328 SCF= 9 Eeigen=-1124.9293164889111 (Hartree) NormRD= 0.0090250796301 SCF= 10 Eeigen=-1123.8223719474281 (Hartree) NormRD= 0.0000284574081 SCF= 11 Eeigen=-1123.7699589696488 (Hartree) NormRD= 0.0000044749187 SCF= 12 Eeigen=-1123.7671935082085 (Hartree) NormRD= 0.0000016725456 SCF= 13 Eeigen=-1123.7671379904505 (Hartree) NormRD= 0.0000002428010 SCF= 14 Eeigen=-1123.7665207469279 (Hartree) NormRD= 0.0000000209351 SCF= 15 Eeigen=-1123.7670085999569 (Hartree) NormRD= 0.0000000022963 SCF= 16 Eeigen=-1123.7664462138034 (Hartree) NormRD= 0.0000000007133 SCF= 17 Eeigen=-1123.7670554189049 (Hartree) NormRD= 0.0000000007071 SCF= 18 Eeigen=-1123.7665793684050 (Hartree) NormRD= 0.0000000001697 SCF= 19 Eeigen=-1123.7667452892872 (Hartree) NormRD= 0.0000000000019 SCF= 20 Eeigen=-1123.7667437091236 (Hartree) NormRD= 0.0000000000016 SCF= 21 Eeigen=-1123.7667436874642 (Hartree) NormRD= 0.0000000000016 SCF= 22 Eeigen=-1123.7667436658714 (Hartree) NormRD= 0.0000000000016 SCF= 23 Eeigen=-1123.7667436443462 (Hartree) NormRD= 0.0000000000016 SCF= 24 Eeigen=-1123.7667436228853 (Hartree) NormRD= 0.0000000000016 SCF= 25 Eeigen=-1123.7667436014840 (Hartree) NormRD= 0.0000000000015 SCF= 26 Eeigen=-1123.7667435801482 (Hartree) NormRD= 0.0000000000015 SCF= 27 Eeigen=-1123.7667435588785 (Hartree) NormRD= 0.0000000000015 SCF= 28 Eeigen=-1123.7667435376684 (Hartree) NormRD= 0.0000000000015 SCF= 29 Eeigen=-1123.7667435165272 (Hartree) NormRD= 0.0000000000015 SCF= 30 Eeigen=-1123.7667434954433 (Hartree) NormRD= 0.0000000000015 SCF= 31 Eeigen=-1123.7667434744239 (Hartree) NormRD= 0.0000000000015 SCF= 32 Eeigen=-1123.7667434534710 (Hartree) NormRD= 0.0000000000015 SCF= 33 Eeigen=-1123.7667434325742 (Hartree) NormRD= 0.0000000000015 SCF= 34 Eeigen=-1123.7667434117466 (Hartree) NormRD= 0.0000000000015 SCF= 35 Eeigen=-1123.7667433909778 (Hartree) NormRD= 0.0000000000015 SCF= 36 Eeigen=-1123.7667433702695 (Hartree) NormRD= 0.0000000000015 SCF= 37 Eeigen=-1123.7667433496251 (Hartree) NormRD= 0.0000000000015 SCF= 38 Eeigen=-1123.7667433290433 (Hartree) NormRD= 0.0000000000015 SCF= 39 Eeigen=-1123.7667433085176 (Hartree) NormRD= 0.0000000000015 SCF= 40 Eeigen=-1123.7667432880551 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -375.2072961860777 n= 2 l= 0 -46.2556828405691 n= 2 l= 1 -40.3104536888655 n= 3 l= 0 -5.3441482965163 n= 3 l= 1 -3.5664963012361 n= 3 l= 2 -0.6322041921449 n= 4 l= 0 -0.2772136674346 n= 4 l= 1 -0.0143194448020 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1123.7667432880551 Ekin = 1974.4248947003039 EHart = 842.3440675442893 Exc = -72.7704637087096 Eec = -4686.5001318405102 Etot = Ekin + EHart + Exc + Eec Etot = -1942.5016333046267 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.27618728655592 l mu 0 1 0.43098642489038 l mu 0 2 1.49416694907916 l mu 0 3 2.91006692209694 l mu 0 4 4.55745200566428 l mu 1 0 -0.01253417572702 l mu 1 1 0.65371735017171 l mu 1 2 1.72586913892496 l mu 1 3 3.08560970600917 l mu 1 4 4.72136315448374 l mu 2 0 -0.61980736353318 l mu 2 1 0.35057681259319 l mu 2 2 1.17135353220808 l mu 2 3 2.44828998944665 l mu 2 4 4.16808165489226 l mu 3 0 0.63790217800891 l mu 3 1 1.51371553206807 l mu 3 2 2.70090247053342 l mu 3 3 4.21006753688015 l mu 3 4 6.05502189755845 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5