*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 11000 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 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 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=-3511.0457950780938 (Hartree) NormRD=15082.4412712956273 SCF= 2 Eeigen=-2978.8634377671515 (Hartree) NormRD=14277.0967436581486 SCF= 3 Eeigen=-2960.2631082144567 (Hartree) NormRD=13870.7907396477676 SCF= 4 Eeigen=-2974.2297175096082 (Hartree) NormRD=4715.5091308655383 SCF= 5 Eeigen=-2708.6070627777372 (Hartree) NormRD=1458.9363706272111 SCF= 6 Eeigen=-2620.6754903100286 (Hartree) NormRD=499.0358028462612 SCF= 7 Eeigen=-2589.1456726571605 (Hartree) NormRD=170.8832669851267 SCF= 8 Eeigen=-2578.9968358313627 (Hartree) NormRD= 58.6750320068101 SCF= 9 Eeigen=-2575.3484379487249 (Hartree) NormRD= 20.2417674314619 SCF= 10 Eeigen=-2573.4125323012813 (Hartree) NormRD= 7.0223872294050 SCF= 11 Eeigen=-2572.1533121322259 (Hartree) NormRD= 2.4478625570901 SCF= 12 Eeigen=-2571.3327236543646 (Hartree) NormRD= 0.8564508707742 SCF= 13 Eeigen=-2570.8140133134671 (Hartree) NormRD= 0.3005059808268 SCF= 14 Eeigen=-2570.4931170691216 (Hartree) NormRD= 0.1056897280449 SCF= 15 Eeigen=-2570.2982106751119 (Hartree) NormRD= 0.0372442798262 SCF= 16 Eeigen=-2570.1809263937630 (Hartree) NormRD= 0.0131464704652 SCF= 17 Eeigen=-2570.1105319610360 (Hartree) NormRD= 0.0046465479053 SCF= 18 Eeigen=-2570.0687679621196 (Hartree) NormRD= 0.0016441595137 SCF= 19 Eeigen=-2570.0440622730939 (Hartree) NormRD= 0.0005823280532 SCF= 20 Eeigen=-2570.0294023581159 (Hartree) NormRD= 0.0002064095035 SCF= 21 Eeigen=-2570.0207753110494 (Hartree) NormRD= 0.0000732100636 SCF= 22 Eeigen=-2570.0156830228943 (Hartree) NormRD= 0.0000259798720 SCF= 23 Eeigen=-2570.0126829807937 (Hartree) NormRD= 0.0000092232424 SCF= 24 Eeigen=-2570.0109171378385 (Hartree) NormRD= 0.0000032754593 SCF= 25 Eeigen=-2570.0098788213077 (Hartree) NormRD= 0.0000011635104 SCF= 26 Eeigen=-2570.0092689120743 (Hartree) NormRD= 0.0000004133809 SCF= 27 Eeigen=-2570.0089110299300 (Hartree) NormRD= 0.0000001468929 SCF= 28 Eeigen=-2570.0087000442750 (Hartree) NormRD= 0.0000000521988 SCF= 29 Eeigen=-2570.0085783496879 (Hartree) NormRD= 0.0000000185511 SCF= 30 Eeigen=-2570.0085065129333 (Hartree) NormRD= 0.0000000065930 SCF= 31 Eeigen=-2570.0084646455412 (Hartree) NormRD= 0.0000000023432 SCF= 32 Eeigen=-2570.0084402312400 (Hartree) NormRD= 0.0000000008328 SCF= 33 Eeigen=-2570.0084260201602 (Hartree) NormRD= 0.0000000002959 SCF= 34 Eeigen=-2570.0084191424944 (Hartree) NormRD= 0.0000000001304 SCF= 35 Eeigen=-2570.0084178187685 (Hartree) NormRD= 0.0000000001057 SCF= 36 Eeigen=-2570.0084176641021 (Hartree) NormRD= 0.0000000001030 SCF= 37 Eeigen=-2570.0084176479741 (Hartree) NormRD= 0.0000000001027 SCF= 38 Eeigen=-2570.0084176361233 (Hartree) NormRD= 0.0000000001025 SCF= 39 Eeigen=-2570.0084176242758 (Hartree) NormRD= 0.0000000001023 SCF= 40 Eeigen=-2570.0084176124483 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.1708259410839 n= 2 l= 0 -109.1188984096445 n= 2 l= 1 -97.7808840877055 n= 3 l= 0 -18.8686148700236 n= 3 l= 1 -15.1712863918119 n= 3 l= 2 -9.0427265254835 n= 4 l= 0 -2.5657705212468 n= 4 l= 1 -1.5550990135890 n= 4 l= 2 -0.1570460332620 n= 5 l= 0 -0.1470397154059 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2570.0084176124483 Ekin = 4424.2814986446074 EHart = 1753.4077063142249 Exc = -124.1885805248606 Eec = -10336.4713972419595 Etot = Ekin + EHart + Exc + Eec Etot = -4282.9707728079875 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.56364624459745 l mu 0 1 -0.14967309190383 l mu 0 2 0.24265709329742 l mu 0 3 0.84125852143174 l mu 0 4 1.67436333251361 l mu 1 0 -1.55203556903240 l mu 1 1 -0.00154466357665 l mu 1 2 0.38589569866810 l mu 1 3 1.01988785558210 l mu 1 4 1.88331998393379 l mu 2 0 -0.15501996025823 l mu 2 1 0.20992291975164 l mu 2 2 0.68261100652035 l mu 2 3 1.37590348906203 l mu 2 4 2.28006248094611 l mu 3 0 0.31611608176006 l mu 3 1 0.73466822299614 l mu 3 2 1.27410837576700 l mu 3 3 1.96824666846478 l mu 3 4 2.85855665653077 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5