*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 72 max.ocupied.N 6 total.electron 72.0000 valence.electron 26.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 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 1.40000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 14.00000 num.of.partition 2400 matching.point.ratio 0.65000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-11415.1595493411278 (Hartree) NormRD=152626.2362565396470 SCF= 2 Eeigen=-10064.7218590276352 (Hartree) NormRD=144067.3303830588120 SCF= 3 Eeigen=-10053.4162865155686 (Hartree) NormRD=138395.4273140733130 SCF= 4 Eeigen=-10229.0142498419646 (Hartree) NormRD=46668.2315822258897 SCF= 5 Eeigen=-9542.1626738056166 (Hartree) NormRD=14695.6470827622506 SCF= 6 Eeigen=-9232.7932119977941 (Hartree) NormRD=4973.9827534999804 SCF= 7 Eeigen=-9172.5738669930306 (Hartree) NormRD=1692.0144477296492 SCF= 8 Eeigen=-9172.7396169711628 (Hartree) NormRD=580.4423605032863 SCF= 9 Eeigen=-9170.9209118454892 (Hartree) NormRD=201.0243439941706 SCF= 10 Eeigen=-9171.4406856547193 (Hartree) NormRD= 70.0987547923342 SCF= 11 Eeigen=-9171.9640792906866 (Hartree) NormRD= 24.5676970456429 SCF= 12 Eeigen=-9172.5595310159006 (Hartree) NormRD= 8.6423925690905 SCF= 13 Eeigen=-9172.8842476670252 (Hartree) NormRD= 3.0481613697329 SCF= 14 Eeigen=-9173.0379808365960 (Hartree) NormRD= 1.0772196210498 SCF= 15 Eeigen=-9173.0818435059828 (Hartree) NormRD= 0.3812331243411 SCF= 16 Eeigen=-9173.0803103068920 (Hartree) NormRD= 0.1350921811558 SCF= 17 Eeigen=-9173.0631580466743 (Hartree) NormRD= 0.0478926848361 SCF= 18 Eeigen=-9173.0441787577256 (Hartree) NormRD= 0.0169869817958 SCF= 19 Eeigen=-9173.0281666193077 (Hartree) NormRD= 0.0060269040008 SCF= 20 Eeigen=-9173.0162409912846 (Hartree) NormRD= 0.0021386922345 SCF= 21 Eeigen=-9173.0078064859063 (Hartree) NormRD= 0.0007589875731 SCF= 22 Eeigen=-9173.0021403988212 (Hartree) NormRD= 0.0002693554161 SCF= 23 Eeigen=-9172.9984184662153 (Hartree) NormRD= 0.0000955870094 SCF= 24 Eeigen=-9172.9960287751910 (Hartree) NormRD= 0.0000339187658 SCF= 25 Eeigen=-9172.9945151899374 (Hartree) NormRD= 0.0000120347926 SCF= 26 Eeigen=-9172.9935684015036 (Hartree) NormRD= 0.0000042696097 SCF= 27 Eeigen=-9172.9929814103270 (Hartree) NormRD= 0.0000015145530 SCF= 28 Eeigen=-9172.9926202757943 (Hartree) NormRD= 0.0000005371867 SCF= 29 Eeigen=-9172.9923994914097 (Hartree) NormRD= 0.0000001905079 SCF= 30 Eeigen=-9172.9922920142908 (Hartree) NormRD= 0.0000000675604 SCF= 31 Eeigen=-9172.9922104384314 (Hartree) NormRD= 0.0000000239518 SCF= 32 Eeigen=-9172.9921498313488 (Hartree) NormRD= 0.0000000084897 SCF= 33 Eeigen=-9172.9921209014865 (Hartree) NormRD= 0.0000000030094 SCF= 34 Eeigen=-9172.9921021927348 (Hartree) NormRD= 0.0000000010665 SCF= 35 Eeigen=-9172.9920917728759 (Hartree) NormRD= 0.0000000003780 SCF= 36 Eeigen=-9172.9920853820786 (Hartree) NormRD= 0.0000000001339 SCF= 37 Eeigen=-9172.9920839720435 (Hartree) NormRD= 0.0000000000961 SCF= 38 Eeigen=-9172.9920838127946 (Hartree) NormRD= 0.0000000000922 SCF= 39 Eeigen=-9172.9920837986156 (Hartree) NormRD= 0.0000000000918 SCF= 40 Eeigen=-9172.9920838073522 (Hartree) NormRD= 0.0000000000916 SCF= 41 Eeigen=-9172.9920837895697 (Hartree) NormRD= 0.0000000000914 SCF= 42 Eeigen=-9172.9920837865011 (Hartree) NormRD= 0.0000000000913 SCF= 43 Eeigen=-9172.9920837630561 (Hartree) NormRD= 0.0000000000911 SCF= 44 Eeigen=-9172.9920837671798 (Hartree) NormRD= 0.0000000000909 SCF= 45 Eeigen=-9172.9920837696227 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2354.5404032782690 -2354.5404032782690 n= 2 l= 0 -400.3948823944423 -400.3948823944423 n= 2 l= 1 -340.3244479494139 -382.7741044027695 n= 3 l= 0 -92.8119589518763 -92.8119589518763 n= 3 l= 1 -75.9164599999740 -85.0170211926871 n= 3 l= 2 -59.8109730552764 -61.7392372944183 n= 4 l= 0 -18.3383338187116 -18.3383338187116 n= 4 l= 1 -13.0678114621745 -15.1423347944788 n= 4 l= 2 -7.1947125393018 -7.5702644122385 n= 4 l= 3 -0.6067747796440 -0.6749938377441 n= 5 l= 0 -2.4018481183796 -2.4018481183796 n= 5 l= 1 -1.2178350468603 -1.4944768707828 n= 5 l= 2 -0.1003217958039 -0.1159714619033 n= 6 l= 0 -0.1945727016222 -0.1945727016222 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9172.9920837696227 Ekin = 16685.2410875069727 EHart = 5935.5926907557405 Exc = -222.4074639429805 Eec = -37446.9132968880949 Etot = Ekin + EHart + Exc + Eec Etot = -15048.4869825683618 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 437.9673066820 437.9673066820 L=0, dif of log deris for semi local = 163785.8654663860 163785.8654663860 L=1, dif of log deris for all electrons = 2123.7509469297 176811.8563342789 L=1, dif of log deris for semi local = 80.9359191935 0.0403228428 L=2, dif of log deris for all electrons = 508.1741079905 1726.9917071273 L=2, dif of log deris for semi local = 431.4783138546 2250.8256205441 L=3, dif of log deris for all electrons = 620.7611909478 426.1055467609 L=3, dif of log deris for semi local = 486.0522184335 436.0091951280 *********************************************************** ** Core electron densities for PCC ** ***********************************************************