*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.40000 log.deri.MaxE 2.40000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.00000 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=-690.5530835313048 (Hartree) NormRD= 3.3521755737144 SCF= 2 Eeigen=-689.6629941617313 (Hartree) NormRD= 3.1374874442470 SCF= 3 Eeigen=-689.3546123751013 (Hartree) NormRD= 3.0305293178159 SCF= 4 Eeigen=-686.1121521525903 (Hartree) NormRD= 1.8614940603683 SCF= 5 Eeigen=-713.8139999046250 (Hartree) NormRD= 3.4669887713438 SCF= 6 Eeigen=-696.2003175705498 (Hartree) NormRD= 0.8075868159606 SCF= 7 Eeigen=-684.2731420955267 (Hartree) NormRD= 0.0760903568509 SCF= 8 Eeigen=-680.0551245777079 (Hartree) NormRD= 0.0203993305762 SCF= 9 Eeigen=-678.7103338016183 (Hartree) NormRD= 0.0064403560334 SCF= 10 Eeigen=-678.4714818139698 (Hartree) NormRD= 0.0004127026856 SCF= 11 Eeigen=-678.1698625123810 (Hartree) NormRD= 0.0000632216380 SCF= 12 Eeigen=-678.2580628880130 (Hartree) NormRD= 0.0000186992716 SCF= 13 Eeigen=-678.1506133317058 (Hartree) NormRD= 0.0000101273293 SCF= 14 Eeigen=-678.2223229383947 (Hartree) NormRD= 0.0000059155519 SCF= 15 Eeigen=-678.1642256996956 (Hartree) NormRD= 0.0000034753607 SCF= 16 Eeigen=-678.2080389638729 (Hartree) NormRD= 0.0000020560489 SCF= 17 Eeigen=-678.1741301598287 (Hartree) NormRD= 0.0000012130950 SCF= 18 Eeigen=-678.2001203499949 (Hartree) NormRD= 0.0000007167891 SCF= 19 Eeigen=-678.1801258450282 (Hartree) NormRD= 0.0000004402301 SCF= 20 Eeigen=-678.1957662629563 (Hartree) NormRD= 0.0000002595912 SCF= 21 Eeigen=-678.1837290401387 (Hartree) NormRD= 0.0000001484660 SCF= 22 Eeigen=-678.1928353646281 (Hartree) NormRD= 0.0000000877979 SCF= 23 Eeigen=-678.1858423234304 (Hartree) NormRD= 0.0000000518176 SCF= 24 Eeigen=-678.1912177122404 (Hartree) NormRD= 0.0000000306079 SCF= 25 Eeigen=-678.1870870539880 (Hartree) NormRD= 0.0000000180771 SCF= 26 Eeigen=-678.1902616324694 (Hartree) NormRD= 0.0000000106864 SCF= 27 Eeigen=-678.1878211287358 (Hartree) NormRD= 0.0000000063100 SCF= 28 Eeigen=-678.1896967548325 (Hartree) NormRD= 0.0000000045673 SCF= 29 Eeigen=-678.1881157151053 (Hartree) NormRD= 0.0000000026690 SCF= 30 Eeigen=-678.1893386082339 (Hartree) NormRD= 0.0000000015803 SCF= 31 Eeigen=-678.1884010579046 (Hartree) NormRD= 0.0000000009322 SCF= 32 Eeigen=-678.1891222435628 (Hartree) NormRD= 0.0000000005508 SCF= 33 Eeigen=-678.1886057359815 (Hartree) NormRD= 0.0000000002317 SCF= 34 Eeigen=-678.1887903024011 (Hartree) NormRD= 0.0000000000020 SCF= 35 Eeigen=-678.1887942362320 (Hartree) NormRD= 0.0000000000012 SCF= 36 Eeigen=-678.1887942735201 (Hartree) NormRD= 0.0000000000012 SCF= 37 Eeigen=-678.1887943107180 (Hartree) NormRD= 0.0000000000012 SCF= 38 Eeigen=-678.1887943478235 (Hartree) NormRD= 0.0000000000012 SCF= 39 Eeigen=-678.1887943848361 (Hartree) NormRD= 0.0000000000012 SCF= 40 Eeigen=-678.1887944217530 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.2812596968125 n= 2 l= 0 -27.0075421972292 n= 2 l= 1 -22.8970030373873 n= 3 l= 0 -2.8907641281424 n= 3 l= 1 -1.7678505290012 n= 3 l= 2 -0.0210780949894 n= 4 l= 0 0.1324247479466 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -678.1887944217530 Ekin = 1167.8152293864600 EHart = 493.8951957619319 Exc = -50.0507680330818 Eec = -2767.5547407555023 Etot = Ekin + EHart + Exc + Eec Etot = -1155.8950836401921 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.88903023008412 l mu 0 1 0.10524734575219 l mu 0 2 1.63429589641726 l mu 0 3 3.92619702006736 l mu 0 4 6.85921745202482 l mu 1 0 -1.76427021964220 l mu 1 1 0.41262525895938 l mu 1 2 2.07032939068477 l mu 1 3 4.56854053438367 l mu 1 4 7.81044719791498 l mu 2 0 -0.01648794074541 l mu 2 1 0.96834343989157 l mu 2 2 2.77316092677562 l mu 2 3 5.44289164368041 l mu 2 4 8.93057307323643 l mu 3 0 1.24091436087761 l mu 3 1 2.85956740390783 l mu 3 2 5.07990432896952 l mu 3 3 8.00796389124808 l mu 3 4 11.69621617249085 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5