*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 75 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 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 3.70000 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 6.00000 num.of.partition 2300 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10399.6923212751317 (Hartree) NormRD=134172.5380916080321 SCF= 2 Eeigen=-9398.3265099237924 (Hartree) NormRD=126414.4343149391352 SCF= 3 Eeigen=-9390.9521184802579 (Hartree) NormRD=121783.0236020894663 SCF= 4 Eeigen=-9346.6375672388858 (Hartree) NormRD=76072.6228205774387 SCF= 5 Eeigen=-9158.7710842230972 (Hartree) NormRD=46120.9292010108329 SCF= 6 Eeigen=-8955.8094744899136 (Hartree) NormRD=28579.0182872595069 SCF= 7 Eeigen=-8805.5443696696366 (Hartree) NormRD=17725.9174198184301 SCF= 8 Eeigen=-8698.8602823460806 (Hartree) NormRD=11005.1162423818441 SCF= 9 Eeigen=-8626.7510027629633 (Hartree) NormRD=6839.5429606364814 SCF= 10 Eeigen=-8580.9765720124906 (Hartree) NormRD=4255.4979484255728 SCF= 11 Eeigen=-8554.2812890396199 (Hartree) NormRD=2651.0577934030266 SCF= 12 Eeigen=-8540.5200651090290 (Hartree) NormRD=1653.8485429639356 SCF= 13 Eeigen=-8534.7625808040029 (Hartree) NormRD=1033.3428099861526 SCF= 14 Eeigen=-8533.3661301677221 (Hartree) NormRD=646.7175815783856 SCF= 15 Eeigen=-8533.9480476331973 (Hartree) NormRD=405.4442346036844 SCF= 16 Eeigen=-8535.1783578898376 (Hartree) NormRD=254.6086824640408 SCF= 17 Eeigen=-8536.4457671716027 (Hartree) NormRD=160.1412863571562 SCF= 18 Eeigen=-8537.5327381813349 (Hartree) NormRD=100.8695178816264 SCF= 19 Eeigen=-8538.3968738381791 (Hartree) NormRD= 63.6166894610718 SCF= 20 Eeigen=-8539.0591308622297 (Hartree) NormRD= 40.1677843683778 SCF= 21 Eeigen=-8539.5567622142371 (Hartree) NormRD= 25.3875118430894 SCF= 22 Eeigen=-8539.9260706060522 (Hartree) NormRD= 16.0594454027718 SCF= 23 Eeigen=-8540.1973719995094 (Hartree) NormRD= 10.1670367892189 SCF= 24 Eeigen=-8540.3961201572383 (Hartree) NormRD= 6.4409825071883 SCF= 25 Eeigen=-8540.5402020401943 (Hartree) NormRD= 4.0826714763587 SCF= 26 Eeigen=-8540.6437422247873 (Hartree) NormRD= 2.5891798210896 SCF= 27 Eeigen=-8540.7174075502699 (Hartree) NormRD= 1.6427757466287 SCF= 28 Eeigen=-8540.7691243630907 (Hartree) NormRD= 1.0427240287209 SCF= 29 Eeigen=-8540.8048691200183 (Hartree) NormRD= 0.6620912067633 SCF= 30 Eeigen=-8540.8291049188283 (Hartree) NormRD= 0.4205327271515 SCF= 31 Eeigen=-8540.8449830751579 (Hartree) NormRD= 0.2671792245100 SCF= 32 Eeigen=-8540.8549563923771 (Hartree) NormRD= 0.1697901905965 SCF= 33 Eeigen=-8540.8608011118195 (Hartree) NormRD= 0.1079237993048 SCF= 34 Eeigen=-8540.8638100353000 (Hartree) NormRD= 0.0686128781241 SCF= 35 Eeigen=-8540.8649172523055 (Hartree) NormRD= 0.0436282832116 SCF= 36 Eeigen=-8540.8647965303044 (Hartree) NormRD= 0.0277457210854 SCF= 37 Eeigen=-8540.8639150304934 (Hartree) NormRD= 0.0176474335041 SCF= 38 Eeigen=-8540.8626057668789 (Hartree) NormRD= 0.0112258139014 SCF= 39 Eeigen=-8540.8610923497235 (Hartree) NormRD= 0.0071416518619 SCF= 40 Eeigen=-8540.8595216166032 (Hartree) NormRD= 0.0045437925991 SCF= 41 Eeigen=-8540.8579881551250 (Hartree) NormRD= 0.0028911618752 SCF= 42 Eeigen=-8540.8565472926803 (Hartree) NormRD= 0.0018397370390 SCF= 43 Eeigen=-8540.8552322499509 (Hartree) NormRD= 0.0011707513322 SCF= 44 Eeigen=-8540.8540512136969 (Hartree) NormRD= 0.0007450670277 SCF= 45 Eeigen=-8540.8530142788532 (Hartree) NormRD= 0.0004741817309 SCF= 46 Eeigen=-8540.8521123559785 (Hartree) NormRD= 0.0003017936397 SCF= 47 Eeigen=-8540.8513356370277 (Hartree) NormRD= 0.0001920828264 SCF= 48 Eeigen=-8540.8506722642160 (Hartree) NormRD= 0.0001222581563 SCF= 49 Eeigen=-8540.8501097114186 (Hartree) NormRD= 0.0000778172564 SCF= 50 Eeigen=-8540.8496354994058 (Hartree) NormRD= 0.0000495314315 SCF= 51 Eeigen=-8540.8492378252995 (Hartree) NormRD= 0.0000315276107 SCF= 52 Eeigen=-8540.8489058375781 (Hartree) NormRD= 0.0000200680397 SCF= 53 Eeigen=-8540.8486298138105 (Hartree) NormRD= 0.0000127738328 SCF= 54 Eeigen=-8540.8484011044839 (Hartree) NormRD= 0.0000081309012 SCF= 55 Eeigen=-8540.8482122193473 (Hartree) NormRD= 0.0000051755471 SCF= 56 Eeigen=-8540.8480566428243 (Hartree) NormRD= 0.0000032943747 SCF= 57 Eeigen=-8540.8479288439121 (Hartree) NormRD= 0.0000020969500 SCF= 58 Eeigen=-8540.8478241220346 (Hartree) NormRD= 0.0000013347526 SCF= 59 Eeigen=-8540.8477384567759 (Hartree) NormRD= 0.0000008495919 SCF= 60 Eeigen=-8540.8476685331534 (Hartree) NormRD= 0.0000005406663 SCF= 61 Eeigen=-8540.8476198302287 (Hartree) NormRD= 0.0000003441445 SCF= 62 Eeigen=-8540.8475743239251 (Hartree) NormRD= 0.0000002190474 SCF= 63 Eeigen=-8540.8475371006625 (Hartree) NormRD= 0.0000001394216 SCF= 64 Eeigen=-8540.8475068083444 (Hartree) NormRD= 0.0000000887395 SCF= 65 Eeigen=-8540.8474778236559 (Hartree) NormRD= 0.0000000564788 SCF= 66 Eeigen=-8540.8474573471813 (Hartree) NormRD= 0.0000000359468 SCF= 67 Eeigen=-8540.8474409662758 (Hartree) NormRD= 0.0000000228786 SCF= 68 Eeigen=-8540.8474277575970 (Hartree) NormRD= 0.0000000145610 SCF= 69 Eeigen=-8540.8474171362632 (Hartree) NormRD= 0.0000000092672 SCF= 70 Eeigen=-8540.8474085741618 (Hartree) NormRD= 0.0000000058979 SCF= 71 Eeigen=-8540.8474017016542 (Hartree) NormRD= 0.0000000037535 SCF= 72 Eeigen=-8540.8473961723212 (Hartree) NormRD= 0.0000000023888 SCF= 73 Eeigen=-8540.8473917422689 (Hartree) NormRD= 0.0000000015202 SCF= 74 Eeigen=-8540.8473881741211 (Hartree) NormRD= 0.0000000009675 SCF= 75 Eeigen=-8540.8473852970837 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2209.9034064210091 -2209.9034064210091 n= 2 l= 0 -372.3363637558191 -372.3363637558191 n= 2 l= 1 -317.9923437238148 -355.2630711423981 n= 3 l= 0 -85.4241482732807 -85.4241482732807 n= 3 l= 1 -70.0568297928150 -78.0120326554904 n= 3 l= 2 -54.8895642730155 -56.5740267411691 n= 4 l= 0 -16.4951330291590 -16.4951330291590 n= 4 l= 1 -11.6958568211889 -13.4850269759628 n= 4 l= 2 -6.2012522592332 -6.5216498281077 n= 4 l= 3 -0.0873318151520 -0.1385982142940 n= 5 l= 0 -1.9660421708232 -1.9660421708232 n= 5 l= 1 -0.9360400486556 -1.1520380874851 n= 6 l= 0 -0.1517522698616 -0.1517522698616 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8540.8473852970837 Ekin = 15458.0051558194918 EHart = 5547.9056514974636 Exc = -213.4284241163658 Eec = -34823.7503237917408 Etot = Ekin + EHart + Exc + Eec Etot = -14031.2679405911513 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 4539.2856606091 4539.2856606091 L=0, dif of log deris for semi local = 4853.4153164533 4853.4153164533 L=1, dif of log deris for all electrons = 4743.3253509400 5280011.8174672630 L=1, dif of log deris for semi local = 5982.4483230434 554.3778330333 L=2, dif of log deris for all electrons = 9702.9245408325 2.5727417755 L=2, dif of log deris for semi local = 6979.5059772376 1.1069586850 L=3, dif of log deris for all electrons = 875.3987859975 14168.1770932632 L=3, dif of log deris for semi local = 40753.7748267428 86855.6087242168 *********************************************************** ** Core electron densities for PCC ** ***********************************************************