*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-568.8586993552664 (Hartree) NormRD= 1.7838767929532 SCF= 2 Eeigen=-568.1730855790912 (Hartree) NormRD= 1.6443010708764 SCF= 3 Eeigen=-568.0492947373094 (Hartree) NormRD= 1.5991901286503 SCF= 4 Eeigen=-565.6470783074225 (Hartree) NormRD= 0.3641180028042 SCF= 5 Eeigen=-564.2512468196780 (Hartree) NormRD= 0.1543538418504 SCF= 6 Eeigen=-563.4201132996635 (Hartree) NormRD= 0.0320156841911 SCF= 7 Eeigen=-563.2983642244548 (Hartree) NormRD= 0.0071441639930 SCF= 8 Eeigen=-563.1942779124630 (Hartree) NormRD= 0.0016064695285 SCF= 9 Eeigen=-563.1636814007404 (Hartree) NormRD= 0.0003712805735 SCF= 10 Eeigen=-563.1476096295394 (Hartree) NormRD= 0.0000867347970 SCF= 11 Eeigen=-563.1415600574001 (Hartree) NormRD= 0.0000205141985 SCF= 12 Eeigen=-563.1387915020784 (Hartree) NormRD= 0.0000048872144 SCF= 13 Eeigen=-563.1376486542923 (Hartree) NormRD= 0.0000011717050 SCF= 14 Eeigen=-563.1371444503781 (Hartree) NormRD= 0.0000002821526 SCF= 15 Eeigen=-563.1369285958358 (Hartree) NormRD= 0.0000000681869 SCF= 16 Eeigen=-563.1368339516723 (Hartree) NormRD= 0.0000000165230 SCF= 17 Eeigen=-563.1367927462018 (Hartree) NormRD= 0.0000000040126 SCF= 18 Eeigen=-563.1367746344266 (Hartree) NormRD= 0.0000000009761 SCF= 19 Eeigen=-563.1367666774198 (Hartree) NormRD= 0.0000000002378 SCF= 20 Eeigen=-563.1367632506639 (Hartree) NormRD= 0.0000000000609 SCF= 21 Eeigen=-563.1367628800566 (Hartree) NormRD= 0.0000000000474 SCF= 22 Eeigen=-563.1367628604220 (Hartree) NormRD= 0.0000000000467 SCF= 23 Eeigen=-563.1367628576639 (Hartree) NormRD= 0.0000000000466 SCF= 24 Eeigen=-563.1367628549092 (Hartree) NormRD= 0.0000000000466 SCF= 25 Eeigen=-563.1367628521645 (Hartree) NormRD= 0.0000000000465 SCF= 26 Eeigen=-563.1367628494094 (Hartree) NormRD= 0.0000000000464 SCF= 27 Eeigen=-563.1367628466626 (Hartree) NormRD= 0.0000000000463 SCF= 28 Eeigen=-563.1367628439234 (Hartree) NormRD= 0.0000000000462 SCF= 29 Eeigen=-563.1367628411795 (Hartree) NormRD= 0.0000000000461 SCF= 30 Eeigen=-563.1367628384464 (Hartree) NormRD= 0.0000000000460 SCF= 31 Eeigen=-563.1367628357150 (Hartree) NormRD= 0.0000000000459 SCF= 32 Eeigen=-563.1367628329817 (Hartree) NormRD= 0.0000000000458 SCF= 33 Eeigen=-563.1367628302561 (Hartree) NormRD= 0.0000000000457 SCF= 34 Eeigen=-563.1367628275372 (Hartree) NormRD= 0.0000000000456 SCF= 35 Eeigen=-563.1367628248116 (Hartree) NormRD= 0.0000000000455 SCF= 36 Eeigen=-563.1367628220888 (Hartree) NormRD= 0.0000000000454 SCF= 37 Eeigen=-563.1367628193825 (Hartree) NormRD= 0.0000000000453 SCF= 38 Eeigen=-563.1367628166701 (Hartree) NormRD= 0.0000000000453 SCF= 39 Eeigen=-563.1367628139578 (Hartree) NormRD= 0.0000000000452 SCF= 40 Eeigen=-563.1367628112542 (Hartree) NormRD= 0.0000000000451 SCF= 41 Eeigen=-563.1367628085493 (Hartree) NormRD= 0.0000000000450 SCF= 42 Eeigen=-563.1367628058515 (Hartree) NormRD= 0.0000000000449 SCF= 43 Eeigen=-563.1367628031563 (Hartree) NormRD= 0.0000000000448 SCF= 44 Eeigen=-563.1367628004627 (Hartree) NormRD= 0.0000000000447 SCF= 45 Eeigen=-563.1367627977691 (Hartree) NormRD= 0.0000000000446 SCF= 46 Eeigen=-563.1367627950800 (Hartree) NormRD= 0.0000000000445 SCF= 47 Eeigen=-563.1367627923794 (Hartree) NormRD= 0.0000000000444 SCF= 48 Eeigen=-563.1367627897171 (Hartree) NormRD= 0.0000000000443 SCF= 49 Eeigen=-563.1367627870399 (Hartree) NormRD= 0.0000000000443 SCF= 50 Eeigen=-563.1367627843622 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.5175510564089 n= 2 l= 0 -22.0507438149612 n= 2 l= 1 -18.4525869417708 n= 3 l= 0 -2.5244021156333 n= 3 l= 1 -1.5811672867095 n= 3 l= 2 -0.1568954744172 n= 4 l= 0 -0.1390785081109 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -563.1367627843622 Ekin = 953.7764838942660 EHart = 398.1674948062017 Exc = -43.1933526208014 Eec = -2256.0896563362789 Etot = Ekin + EHart + Exc + Eec Etot = -947.3390302566127 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.52146392109642 l mu 0 1 -0.14000592096477 l mu 0 2 0.37795931139119 l mu 0 3 1.19620566233779 l mu 0 4 2.31927196777866 l mu 1 0 -1.57680934205379 l mu 1 1 0.01522754678149 l mu 1 2 0.53969165860485 l mu 1 3 1.38597239849134 l mu 1 4 2.52968288143816 l mu 2 0 -0.15427133738778 l mu 2 1 0.26325610684903 l mu 2 2 0.86013383455367 l mu 2 3 1.73980887942809 l mu 2 4 2.90194108071860 l mu 3 0 0.42537080518393 l mu 3 1 1.03404082871361 l mu 3 2 1.86289221037636 l mu 3 3 2.92473988924819 l mu 3 4 4.23364927730324 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5