*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.300 grid.num 12000 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 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5722.0292875844325 (Hartree) NormRD=48666.8588782333391 SCF= 2 Eeigen=-5635.5330868033006 (Hartree) NormRD=49390.4107813804076 SCF= 3 Eeigen=-5636.4914390161093 (Hartree) NormRD=49285.5630627703067 SCF= 4 Eeigen=-5833.9682038224100 (Hartree) NormRD=12612.4812839539409 SCF= 5 Eeigen=-5775.6529679607675 (Hartree) NormRD=2759.5640625704336 SCF= 6 Eeigen=-5298.2807346731379 (Hartree) NormRD=728.9217101173947 SCF= 7 Eeigen=-5027.7695136407574 (Hartree) NormRD=175.2914516048460 SCF= 8 Eeigen=-5203.4001203428243 (Hartree) NormRD= 32.5500520109682 SCF= 9 Eeigen=-5194.3278837994249 (Hartree) NormRD= 7.9268235827822 SCF= 10 Eeigen=-5193.9986216993102 (Hartree) NormRD= 1.9451166035164 SCF= 11 Eeigen=-5194.1252128792812 (Hartree) NormRD= 0.4767531440225 SCF= 12 Eeigen=-5194.0841265193449 (Hartree) NormRD= 0.1164546681352 SCF= 13 Eeigen=-5194.0379846898604 (Hartree) NormRD= 0.0283969001721 SCF= 14 Eeigen=-5194.0094026729375 (Hartree) NormRD= 0.0069197646224 SCF= 15 Eeigen=-5193.9941191964926 (Hartree) NormRD= 0.0016858781801 SCF= 16 Eeigen=-5193.9864447823102 (Hartree) NormRD= 0.0004107320716 SCF= 17 Eeigen=-5193.9826680110327 (Hartree) NormRD= 0.0001000706426 SCF= 18 Eeigen=-5193.9808340435802 (Hartree) NormRD= 0.0000243820831 SCF= 19 Eeigen=-5193.9799556142070 (Hartree) NormRD= 0.0000059408081 SCF= 20 Eeigen=-5193.9795391089110 (Hartree) NormRD= 0.0000014475119 SCF= 21 Eeigen=-5193.9793476926998 (Hartree) NormRD= 0.0000003526953 SCF= 22 Eeigen=-5193.9792568241464 (Hartree) NormRD= 0.0000000859318 SCF= 23 Eeigen=-5193.9792200290321 (Hartree) NormRD= 0.0000000209376 SCF= 24 Eeigen=-5193.9791968409399 (Hartree) NormRD= 0.0000000051001 SCF= 25 Eeigen=-5193.9791890346141 (Hartree) NormRD= 0.0000000012426 SCF= 26 Eeigen=-5193.9791854248733 (Hartree) NormRD= 0.0000000003027 SCF= 27 Eeigen=-5193.9791840423304 (Hartree) NormRD= 0.0000000000737 SCF= 28 Eeigen=-5193.9791838673973 (Hartree) NormRD= 0.0000000000529 SCF= 29 Eeigen=-5193.9791838572646 (Hartree) NormRD= 0.0000000000517 SCF= 30 Eeigen=-5193.9791838390511 (Hartree) NormRD= 0.0000000000516 SCF= 31 Eeigen=-5193.9791838394276 (Hartree) NormRD= 0.0000000000515 SCF= 32 Eeigen=-5193.9791838267756 (Hartree) NormRD= 0.0000000000514 SCF= 33 Eeigen=-5193.9791838086967 (Hartree) NormRD= 0.0000000000512 SCF= 34 Eeigen=-5193.9791837983566 (Hartree) NormRD= 0.0000000000511 SCF= 35 Eeigen=-5193.9791838176825 (Hartree) NormRD= 0.0000000000510 SCF= 36 Eeigen=-5193.9791838089195 (Hartree) NormRD= 0.0000000000509 SCF= 37 Eeigen=-5193.9791837953380 (Hartree) NormRD= 0.0000000000508 SCF= 38 Eeigen=-5193.9791838109913 (Hartree) NormRD= 0.0000000000507 SCF= 39 Eeigen=-5193.9791837927578 (Hartree) NormRD= 0.0000000000506 SCF= 40 Eeigen=-5193.9791838090678 (Hartree) NormRD= 0.0000000000505 SCF= 41 Eeigen=-5193.9791837987195 (Hartree) NormRD= 0.0000000000504 SCF= 42 Eeigen=-5193.9791838020546 (Hartree) NormRD= 0.0000000000503 SCF= 43 Eeigen=-5193.9791838015544 (Hartree) NormRD= 0.0000000000502 SCF= 44 Eeigen=-5193.9791838196552 (Hartree) NormRD= 0.0000000000501 SCF= 45 Eeigen=-5193.9791838148003 (Hartree) NormRD= 0.0000000000500 SCF= 46 Eeigen=-5193.9791838329402 (Hartree) NormRD= 0.0000000000499 SCF= 47 Eeigen=-5193.9791838246401 (Hartree) NormRD= 0.0000000000498 SCF= 48 Eeigen=-5193.9791838158990 (Hartree) NormRD= 0.0000000000497 SCF= 49 Eeigen=-5193.9791838335141 (Hartree) NormRD= 0.0000000000496 SCF= 50 Eeigen=-5193.9791838367228 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1395.1920866709193 -1395.1920866709193 n= 2 l= 0 -221.0171945700281 -221.0171945700281 n= 2 l= 1 -193.9449226330677 -208.5142719344828 n= 3 l= 0 -47.8210568787888 -47.8210568787888 n= 3 l= 1 -39.8162043316674 -42.7825475818342 n= 3 l= 2 -30.0492405216602 -30.6625382160197 n= 4 l= 0 -9.4939766266547 -9.4939766266547 n= 4 l= 1 -6.9667391820102 -7.5953218617399 n= 4 l= 2 -3.6292799989917 -3.7331140315994 n= 4 l= 3 -0.0415623294414 -0.0507843954609 n= 5 l= 0 -1.3412313367590 -1.3412313367590 n= 5 l= 1 -0.7383998506505 -0.8274680394708 n= 5 l= 2 -0.0914808911194 -0.0969961147516 n= 6 l= 0 -0.1300730004265 -0.1300730004265 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5193.9791838367228 Ekin = 8972.0256013423186 EHart = 3300.3000307798529 Exc = -152.7020750322502 Eec = -20572.8383129206413 Etot = Ekin + EHart + Exc + Eec Etot = -8453.2147558307206 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 264.0252113167 264.0252113167 L=0, dif of log deris for semi local = 44.4882796384 44.4882796384 L=1, dif of log deris for all electrons = 37.2679490963 29.7928344260 L=1, dif of log deris for semi local = 0.1089004788 0.0635112132 L=2, dif of log deris for all electrons = 32.4624777367 65.2245801635 L=2, dif of log deris for semi local = 3.3873648611 0.8217102211 L=3, dif of log deris for all electrons = 0.3433017598 0.5474522763 L=3, dif of log deris for semi local = 0.0134944963 0.0125270458 *********************************************************** ** Core electron densities for PCC ** ***********************************************************