*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 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 3.90000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7703.7145479285209 (Hartree) NormRD=82831.8222145268082 SCF= 2 Eeigen=-7605.7668061251024 (Hartree) NormRD=82725.9046737619938 SCF= 3 Eeigen=-7871.3742842403908 (Hartree) NormRD=28019.9898090470379 SCF= 4 Eeigen=-7623.3003436239178 (Hartree) NormRD=9220.5555157724884 SCF= 5 Eeigen=-7032.4528588479579 (Hartree) NormRD=2962.2089082935458 SCF= 6 Eeigen=-7044.5731068908390 (Hartree) NormRD=1025.1898980454334 SCF= 7 Eeigen=-7009.8804261859568 (Hartree) NormRD=358.2857777264635 SCF= 8 Eeigen=-6997.5221328615371 (Hartree) NormRD=125.4920771656923 SCF= 9 Eeigen=-6990.2329531388705 (Hartree) NormRD= 44.0834945338723 SCF= 10 Eeigen=-6986.8066836335047 (Hartree) NormRD= 15.5199077129542 SCF= 11 Eeigen=-6985.1341557262040 (Hartree) NormRD= 5.4740004083340 SCF= 12 Eeigen=-6984.3437585840466 (Hartree) NormRD= 1.9339768702585 SCF= 13 Eeigen=-6983.9571863300207 (Hartree) NormRD= 0.6842489688209 SCF= 14 Eeigen=-6983.7612552746568 (Hartree) NormRD= 0.2423379747421 SCF= 15 Eeigen=-6983.6580160885524 (Hartree) NormRD= 0.0859144729211 SCF= 16 Eeigen=-6983.6012765818869 (Hartree) NormRD= 0.0304833982316 SCF= 17 Eeigen=-6983.5696078470419 (Hartree) NormRD= 0.0108234680510 SCF= 18 Eeigen=-6983.5514604086911 (Hartree) NormRD= 0.0038452703448 SCF= 19 Eeigen=-6983.5409822493193 (Hartree) NormRD= 0.0013667927977 SCF= 20 Eeigen=-6983.5348693816723 (Hartree) NormRD= 0.0004860230333 SCF= 21 Eeigen=-6983.5312700061977 (Hartree) NormRD= 0.0001728848840 SCF= 22 Eeigen=-6983.5291546706958 (Hartree) NormRD= 0.0000615142756 SCF= 23 Eeigen=-6983.5279157779323 (Hartree) NormRD= 0.0000218922276 SCF= 24 Eeigen=-6983.5271898865749 (Hartree) NormRD= 0.0000077925325 SCF= 25 Eeigen=-6983.5267661312646 (Hartree) NormRD= 0.0000027741162 SCF= 26 Eeigen=-6983.5265196755045 (Hartree) NormRD= 0.0000009876733 SCF= 27 Eeigen=-6983.5263770435322 (Hartree) NormRD= 0.0000003522169 SCF= 28 Eeigen=-6983.5266324616223 (Hartree) NormRD= 0.0000001255043 SCF= 29 Eeigen=-6983.5265055353575 (Hartree) NormRD= 0.0000000446638 SCF= 30 Eeigen=-6983.5264821905994 (Hartree) NormRD= 0.0000000159032 SCF= 31 Eeigen=-6983.5264626092594 (Hartree) NormRD= 0.0000000056619 SCF= 32 Eeigen=-6983.5264535470424 (Hartree) NormRD= 0.0000000020158 SCF= 33 Eeigen=-6983.5264484390855 (Hartree) NormRD= 0.0000000007177 SCF= 34 Eeigen=-6983.5264457836420 (Hartree) NormRD= 0.0000000002555 SCF= 35 Eeigen=-6983.5264447803984 (Hartree) NormRD= 0.0000000001290 SCF= 36 Eeigen=-6983.5264446142291 (Hartree) NormRD= 0.0000000001106 SCF= 37 Eeigen=-6983.5264445947869 (Hartree) NormRD= 0.0000000001085 SCF= 38 Eeigen=-6983.5264445926359 (Hartree) NormRD= 0.0000000001083 SCF= 39 Eeigen=-6983.5264445906187 (Hartree) NormRD= 0.0000000001081 SCF= 40 Eeigen=-6983.5264445885568 (Hartree) NormRD= 0.0000000001079 SCF= 41 Eeigen=-6983.5264445865414 (Hartree) NormRD= 0.0000000001076 SCF= 42 Eeigen=-6983.5264445845141 (Hartree) NormRD= 0.0000000001074 SCF= 43 Eeigen=-6983.5264445825333 (Hartree) NormRD= 0.0000000001072 SCF= 44 Eeigen=-6983.5264445804924 (Hartree) NormRD= 0.0000000001070 SCF= 45 Eeigen=-6983.5264445784742 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1830.2082484941948 -1830.2082484941948 n= 2 l= 0 -302.1408058559036 -302.1408058559036 n= 2 l= 1 -262.1592898792537 -287.6404751389041 n= 3 l= 0 -66.9120083492024 -66.9120083492024 n= 3 l= 1 -55.3646993176397 -60.5972414976481 n= 3 l= 2 -42.6392475387829 -43.7762130567091 n= 4 l= 0 -13.4291391076366 -13.4291391076366 n= 4 l= 1 -9.7862244448979 -10.9588834639819 n= 4 l= 2 -5.3192613676005 -5.5308754625990 n= 4 l= 3 -0.2756714803346 -0.3028096006128 n= 5 l= 0 -1.8097954373496 -1.8097954373496 n= 5 l= 1 -0.9589828580387 -1.1210587384238 n= 5 l= 2 -0.0955057855383 -0.1054091388327 n= 6 l= 0 -0.1563778497881 -0.1563778497881 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6983.5264445784742 Ekin = 12316.1453243797587 EHart = 4397.5515943492774 Exc = -243.3378296079806 Eec = -27771.8653477992520 Etot = Ekin + EHart + Exc + Eec Etot = -11301.5062586781969 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2385.8062582632 2385.8062582632 L=0, dif of log deris for semi local = 2194.5928727707 2194.5928727707 L=1, dif of log deris for all electrons = 950.2089523502 8735.4694705882 L=1, dif of log deris for semi local = 113792.3220352446 134.0509091523 L=2, dif of log deris for all electrons = 3.0534624282 26.9559014634 L=2, dif of log deris for semi local = 0.6299564992 2.4018150341 L=3, dif of log deris for all electrons = 90846427.3332250118 2876.4279611019 L=3, dif of log deris for semi local = 489.3815355388 350.8868678135 *********************************************************** ** Core electron densities for PCC ** ***********************************************************