*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8917.9912442358327 (Hartree) NormRD=108678.2244630459318 SCF= 2 Eeigen=-8492.8937559575534 (Hartree) NormRD=102685.6226263630961 SCF= 3 Eeigen=-8487.9003433188645 (Hartree) NormRD=98741.9882607412292 SCF= 4 Eeigen=-8634.5911117385713 (Hartree) NormRD=33232.6735410842521 SCF= 5 Eeigen=-8001.6538640258659 (Hartree) NormRD=10370.8705800972566 SCF= 6 Eeigen=-7792.6125148285710 (Hartree) NormRD=3512.6229832440417 SCF= 7 Eeigen=-7752.7245318833575 (Hartree) NormRD=1193.8859265147121 SCF= 8 Eeigen=-7753.1587113938886 (Hartree) NormRD=409.1485070287147 SCF= 9 Eeigen=-7749.8464533102861 (Hartree) NormRD=141.6826939187266 SCF= 10 Eeigen=-7748.9893483185015 (Hartree) NormRD= 49.4113113443297 SCF= 11 Eeigen=-7747.4177271636690 (Hartree) NormRD= 17.3257209972885 SCF= 12 Eeigen=-7746.9328892505455 (Hartree) NormRD= 6.0983475206851 SCF= 13 Eeigen=-7746.2343237330670 (Hartree) NormRD= 2.1528155199506 SCF= 14 Eeigen=-7746.0632447736680 (Hartree) NormRD= 0.7616252755933 SCF= 15 Eeigen=-7745.7728298797592 (Hartree) NormRD= 0.2698531434127 SCF= 16 Eeigen=-7745.7276391513451 (Hartree) NormRD= 0.0957627766210 SCF= 17 Eeigen=-7745.6086568480177 (Hartree) NormRD= 0.0340070108011 SCF= 18 Eeigen=-7745.6027964147524 (Hartree) NormRD= 0.0120915294328 SCF= 19 Eeigen=-7745.5536466839949 (Hartree) NormRD= 0.0042996835276 SCF= 20 Eeigen=-7745.5571020423204 (Hartree) NormRD= 0.0015307656711 SCF= 21 Eeigen=-7745.5363623606172 (Hartree) NormRD= 0.0005447313696 SCF= 22 Eeigen=-7745.5404185259476 (Hartree) NormRD= 0.0001941119789 SCF= 23 Eeigen=-7745.5314257271757 (Hartree) NormRD= 0.0000690966420 SCF= 24 Eeigen=-7745.5342792017300 (Hartree) NormRD= 0.0000246405702 SCF= 25 Eeigen=-7745.5302620647899 (Hartree) NormRD= 0.0000087708238 SCF= 26 Eeigen=-7745.5319745064580 (Hartree) NormRD= 0.0000031300904 SCF= 27 Eeigen=-7745.5301292051145 (Hartree) NormRD= 0.0000011137964 SCF= 28 Eeigen=-7745.5310823931113 (Hartree) NormRD= 0.0000003978481 SCF= 29 Eeigen=-7745.5302141188149 (Hartree) NormRD= 0.0000001414834 SCF= 30 Eeigen=-7745.5307230369872 (Hartree) NormRD= 0.0000000506028 SCF= 31 Eeigen=-7745.5303065829930 (Hartree) NormRD= 0.0000000179797 SCF= 32 Eeigen=-7745.5305716279418 (Hartree) NormRD= 0.0000000064432 SCF= 33 Eeigen=-7745.5303689900320 (Hartree) NormRD= 0.0000000022867 SCF= 34 Eeigen=-7745.5305049145200 (Hartree) NormRD= 0.0000000008220 SCF= 35 Eeigen=-7745.5304052957690 (Hartree) NormRD= 0.0000000002914 SCF= 36 Eeigen=-7745.5304620410488 (Hartree) NormRD= 0.0000000001304 SCF= 37 Eeigen=-7745.5304552735297 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-7745.5304547510459 (Hartree) NormRD= 0.0000000001034 SCF= 39 Eeigen=-7745.5304546985508 (Hartree) NormRD= 0.0000000001032 SCF= 40 Eeigen=-7745.5304546592060 (Hartree) NormRD= 0.0000000001029 SCF= 41 Eeigen=-7745.5304546199814 (Hartree) NormRD= 0.0000000001027 SCF= 42 Eeigen=-7745.5304545809240 (Hartree) NormRD= 0.0000000001025 SCF= 43 Eeigen=-7745.5304545420495 (Hartree) NormRD= 0.0000000001023 SCF= 44 Eeigen=-7745.5304545033705 (Hartree) NormRD= 0.0000000001021 SCF= 45 Eeigen=-7745.5304544648461 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2028.9555790589898 n= 2 l= 0 -339.7321853438444 n= 2 l= 1 -302.0829700180568 n= 3 l= 0 -75.8508312328275 n= 3 l= 1 -64.3724334142640 n= 3 l= 2 -49.1595904550931 n= 4 l= 0 -14.9374769144162 n= 4 l= 1 -11.1518160528300 n= 4 l= 2 -5.8601683553119 n= 4 l= 3 -0.0966216394723 n= 5 l= 0 -1.8366735585299 n= 5 l= 1 -0.9552617558650 n= 6 l= 0 -0.1348243316449 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7745.5304544648461 Ekin = 13644.3856226258777 EHart = 4938.9930706174182 Exc = -262.8387465788161 Eec = -30919.0920732937593 Etot = Ekin + EHart + Exc + Eec Etot = -12598.5521266292799 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.83543720211200 l mu 0 1 -0.13738395585037 l mu 0 2 0.14370392591250 l mu 0 3 0.55527148173868 l mu 0 4 1.12921247039022 l mu 1 0 -0.95316417763991 l mu 1 1 -0.01937029278748 l mu 1 2 0.26192715605519 l mu 1 3 0.70968751118681 l mu 1 4 1.31608609059281 l mu 2 0 -0.03367465442291 l mu 2 1 0.16543254541911 l mu 2 2 0.50979958086674 l mu 2 3 1.00823185528440 l mu 2 4 1.65249780596288 l mu 3 0 -0.08072063037409 l mu 3 1 0.19871140531968 l mu 3 2 0.51379066906818 l mu 3 3 0.96525554727085 l mu 3 4 1.56388225215436 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5