*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 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 5.00000 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=-3972.8601294091427 (Hartree) NormRD=18130.3520470918556 SCF= 2 Eeigen=-3340.8278858359040 (Hartree) NormRD=17139.3063319085013 SCF= 3 Eeigen=-3294.7524205943673 (Hartree) NormRD=16927.5020793187323 SCF= 4 Eeigen=-3324.2106809211514 (Hartree) NormRD=5760.9618440413042 SCF= 5 Eeigen=-3063.9862400483607 (Hartree) NormRD=1764.1210886584222 SCF= 6 Eeigen=-2980.6502958761271 (Hartree) NormRD=617.1218434103982 SCF= 7 Eeigen=-2909.5481874771644 (Hartree) NormRD=213.6697403277464 SCF= 8 Eeigen=-2889.3651740043451 (Hartree) NormRD= 73.8312165148535 SCF= 9 Eeigen=-2881.5382245658298 (Hartree) NormRD= 25.5400768166403 SCF= 10 Eeigen=-2877.0342370537064 (Hartree) NormRD= 8.8650925233444 SCF= 11 Eeigen=-2874.3048424284730 (Hartree) NormRD= 3.0871639882724 SCF= 12 Eeigen=-2872.6607931993003 (Hartree) NormRD= 1.0782283774007 SCF= 13 Eeigen=-2871.6731623413384 (Hartree) NormRD= 0.3775175190255 SCF= 14 Eeigen=-2871.0808955585526 (Hartree) NormRD= 0.1325048367907 SCF= 15 Eeigen=-2870.7262713448599 (Hartree) NormRD= 0.0465919310158 SCF= 16 Eeigen=-2870.5139516622753 (Hartree) NormRD= 0.0164108744100 SCF= 17 Eeigen=-2870.3870907576634 (Hartree) NormRD= 0.0057890972926 SCF= 18 Eeigen=-2870.3113204444849 (Hartree) NormRD= 0.0020448395318 SCF= 19 Eeigen=-2870.2660869364204 (Hartree) NormRD= 0.0007230971233 SCF= 20 Eeigen=-2870.2390959386435 (Hartree) NormRD= 0.0002559475597 SCF= 21 Eeigen=-2870.2229974062247 (Hartree) NormRD= 0.0000906688157 SCF= 22 Eeigen=-2870.2133989770509 (Hartree) NormRD= 0.0000321411222 SCF= 23 Eeigen=-2870.2076776206377 (Hartree) NormRD= 0.0000114001343 SCF= 24 Eeigen=-2870.2042670094511 (Hartree) NormRD= 0.0000040453967 SCF= 25 Eeigen=-2870.2022363313595 (Hartree) NormRD= 0.0000014360726 SCF= 26 Eeigen=-2870.2010270586256 (Hartree) NormRD= 0.0000005099443 SCF= 27 Eeigen=-2870.2003071925169 (Hartree) NormRD= 0.0000001811244 SCF= 28 Eeigen=-2870.1998798617624 (Hartree) NormRD= 0.0000000643436 SCF= 29 Eeigen=-2870.1996249519843 (Hartree) NormRD= 0.0000000228601 SCF= 30 Eeigen=-2870.1994738634498 (Hartree) NormRD= 0.0000000081227 SCF= 31 Eeigen=-2870.1993822975801 (Hartree) NormRD= 0.0000000028863 SCF= 32 Eeigen=-2870.1993287755386 (Hartree) NormRD= 0.0000000010257 SCF= 33 Eeigen=-2870.1992969135890 (Hartree) NormRD= 0.0000000003645 SCF= 34 Eeigen=-2870.1992779841589 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2870.1992738860713 (Hartree) NormRD= 0.0000000000942 SCF= 36 Eeigen=-2870.1992734338528 (Hartree) NormRD= 0.0000000000906 SCF= 37 Eeigen=-2870.1992733920902 (Hartree) NormRD= 0.0000000000903 SCF= 38 Eeigen=-2870.1992733686420 (Hartree) NormRD= 0.0000000000901 SCF= 39 Eeigen=-2870.1992733452189 (Hartree) NormRD= 0.0000000000899 SCF= 40 Eeigen=-2870.1992733218235 (Hartree) NormRD= 0.0000000000898 SCF= 41 Eeigen=-2870.1992732984481 (Hartree) NormRD= 0.0000000000896 SCF= 42 Eeigen=-2870.1992732750791 (Hartree) NormRD= 0.0000000000894 SCF= 43 Eeigen=-2870.1992732517651 (Hartree) NormRD= 0.0000000000892 SCF= 44 Eeigen=-2870.1992732284693 (Hartree) NormRD= 0.0000000000890 SCF= 45 Eeigen=-2870.1992732052004 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.6731089593584 n= 2 l= 0 -122.4500170602320 n= 2 l= 1 -109.8890382712620 n= 3 l= 0 -21.7724388097836 n= 3 l= 1 -17.6683751633866 n= 3 l= 2 -10.9425491453575 n= 4 l= 0 -2.9300963226738 n= 4 l= 1 -1.7706992577360 n= 4 l= 2 -0.1385983895113 n= 5 l= 0 -0.0449961771312 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2870.1992732052004 Ekin = 4955.0068008258368 EHart = 1954.4297552875564 Exc = -134.1821181301857 Eec = -11556.1673939115444 Etot = Ekin + EHart + Exc + Eec Etot = -4780.9129559283374 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.92846489504544 l mu 0 1 -0.05371703350733 l mu 0 2 0.90353527087044 l mu 0 3 2.41673169396407 l mu 0 4 4.39280418854711 l mu 1 0 -1.76774255169905 l mu 1 1 0.18136126909888 l mu 1 2 1.20518982535640 l mu 1 3 2.79600621407516 l mu 1 4 4.87038706536422 l mu 2 0 -0.13630394300972 l mu 2 1 0.60741188640885 l mu 2 2 1.78583449807450 l mu 2 3 3.46980914567261 l mu 2 4 5.63715128612129 l mu 3 0 0.72803139459393 l mu 3 1 1.56536369826743 l mu 3 2 2.71378899810995 l mu 3 3 4.36402390532563 l mu 3 4 6.53608415277693 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5