*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 6000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.80000 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-564.1980194109195 (Hartree) NormRD= 0.0158292112068 SCF= 2 Eeigen=-563.5242126984116 (Hartree) NormRD= 0.0110628684831 SCF= 3 Eeigen=-563.5099283961671 (Hartree) NormRD= 0.0109048695589 SCF= 4 Eeigen=-562.5186704174051 (Hartree) NormRD= 0.0034355259210 SCF= 5 Eeigen=-561.9173060650884 (Hartree) NormRD= 0.0012856117560 SCF= 6 Eeigen=-561.8473913941903 (Hartree) NormRD= 0.0002713326866 SCF= 7 Eeigen=-562.0115693254903 (Hartree) NormRD= 0.0000112225620 SCF= 8 Eeigen=-561.9638210043638 (Hartree) NormRD= 0.0000052395358 SCF= 9 Eeigen=-562.0249950239941 (Hartree) NormRD= 0.0000030692591 SCF= 10 Eeigen=-561.9705097388755 (Hartree) NormRD= 0.0000030678198 SCF= 11 Eeigen=-562.0243288841029 (Hartree) NormRD= 0.0000028692136 SCF= 12 Eeigen=-561.9720617237198 (Hartree) NormRD= 0.0000027269638 SCF= 13 Eeigen=-562.0229668262992 (Hartree) NormRD= 0.0000025830763 SCF= 14 Eeigen=-561.9734098177262 (Hartree) NormRD= 0.0000024483745 SCF= 15 Eeigen=-562.0216527500191 (Hartree) NormRD= 0.0000023204068 SCF= 16 Eeigen=-561.9746714665039 (Hartree) NormRD= 0.0000021993891 SCF= 17 Eeigen=-562.0204098802091 (Hartree) NormRD= 0.0000020846734 SCF= 18 Eeigen=-561.9758803350853 (Hartree) NormRD= 0.0000019757466 SCF= 19 Eeigen=-562.0192288949079 (Hartree) NormRD= 0.0000018723456 SCF= 20 Eeigen=-561.9770304469972 (Hartree) NormRD= 0.0000017741655 SCF= 21 Eeigen=-562.0181057251040 (Hartree) NormRD= 0.0000016809733 SCF= 22 Eeigen=-561.9781244188753 (Hartree) NormRD= 0.0000015924964 SCF= 23 Eeigen=-562.0170374780450 (Hartree) NormRD= 0.0000015085227 SCF= 24 Eeigen=-561.9791649728182 (Hartree) NormRD= 0.0000014288070 SCF= 25 Eeigen=-562.0160214619219 (Hartree) NormRD= 0.0000013531566 SCF= 26 Eeigen=-561.9801547142636 (Hartree) NormRD= 0.0000012813510 SCF= 27 Eeigen=-562.0150551210826 (Hartree) NormRD= 0.0000012132148 SCF= 28 Eeigen=-561.9810961228965 (Hartree) NormRD= 0.0000011485500 SCF= 29 Eeigen=-562.0141360254523 (Hartree) NormRD= 0.0000010871970 SCF= 30 Eeigen=-561.9819915575983 (Hartree) NormRD= 0.0000010289776 SCF= 31 Eeigen=-562.0132618639394 (Hartree) NormRD= 0.0000009737472 SCF= 32 Eeigen=-561.9828432622843 (Hartree) NormRD= 0.0000010087273 SCF= 33 Eeigen=-561.9982473485693 (Hartree) NormRD= 0.0000000001019 SCF= 34 Eeigen=-561.9984695463229 (Hartree) NormRD= 0.0000000000786 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -195.4506972318300 n= 2 l= 0 -21.8982812519376 n= 2 l= 1 -18.5127711074838 n= 3 l= 0 -2.5800276803713 n= 3 l= 1 -1.6718360990387 n= 3 l= 2 -0.2480312673905 n= 4 l= 0 -0.2068585575669 n= 4 l= 1 -0.0818616191714 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -561.9984695463229 Ekin = 938.3704860345727 EHart = 394.6072809085481 Exc = -42.8597684472315 Eec = -2232.8663978002860 Etot = Ekin + EHart + Exc + Eec Etot = -942.7483993043968 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 3248.6071120519 L=0, dif of log deris for semi local = 5.1134800129 L=1, dif of log deris for all electrons = 0.0565969778 L=1, dif of log deris for semi local = 25.7379266784 L=2, dif of log deris for all electrons = 0.1671463513 L=2, dif of log deris for semi local = 0.0253425389