*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 98 max.ocupied.N 7 total.electron 98.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.303 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30148.0441655544309 (Hartree) NormRD=674440.5034808014752 SCF= 2 Eeigen=-23964.5881264272393 (Hartree) NormRD=661075.4310796207283 SCF= 3 Eeigen=-21621.4048358572691 (Hartree) NormRD=553455.9491415886441 SCF= 4 Eeigen=-21356.9035775712582 (Hartree) NormRD=259311.8386143021053 SCF= 5 Eeigen=-20938.7806481288644 (Hartree) NormRD=121713.7125611401425 SCF= 6 Eeigen=-20750.5438042588903 (Hartree) NormRD=57405.8298887159908 SCF= 7 Eeigen=-20637.9215478415063 (Hartree) NormRD=27184.6070663353130 SCF= 8 Eeigen=-20584.1912388889359 (Hartree) NormRD=12920.1310976911263 SCF= 9 Eeigen=-20568.2520631898733 (Hartree) NormRD=6160.8553277522778 SCF= 10 Eeigen=-20571.3257531951822 (Hartree) NormRD=2946.8411163436826 SCF= 11 Eeigen=-20580.2649128293342 (Hartree) NormRD=1413.6509127909787 SCF= 12 Eeigen=-20588.2323496822573 (Hartree) NormRD=679.9899641331559 SCF= 13 Eeigen=-20593.3344642803495 (Hartree) NormRD=327.8451283354040 SCF= 14 Eeigen=-20596.0703110656941 (Hartree) NormRD=158.3732538250452 SCF= 15 Eeigen=-20597.3698512204828 (Hartree) NormRD= 76.6266475913408 SCF= 16 Eeigen=-20597.9073902919663 (Hartree) NormRD= 37.1242401308917 SCF= 17 Eeigen=-20598.0741539052251 (Hartree) NormRD= 18.0050739640420 SCF= 18 Eeigen=-20598.0759741818329 (Hartree) NormRD= 8.7401570498387 SCF= 19 Eeigen=-20598.0135580823007 (Hartree) NormRD= 4.2459293357528 SCF= 20 Eeigen=-20597.9360431993373 (Hartree) NormRD= 2.0639725882201 SCF= 21 Eeigen=-20597.8621043603089 (Hartree) NormRD= 1.0038481752472 SCF= 22 Eeigen=-20597.8000045186636 (Hartree) NormRD= 0.4884604728169 SCF= 23 Eeigen=-20597.7505974544911 (Hartree) NormRD= 0.2377782611088 SCF= 24 Eeigen=-20597.7131728899803 (Hartree) NormRD= 0.1157808443574 SCF= 25 Eeigen=-20597.6848697433088 (Hartree) NormRD= 0.0563917928080 SCF= 26 Eeigen=-20597.6638727993595 (Hartree) NormRD= 0.0274723986872 SCF= 27 Eeigen=-20597.6484784749591 (Hartree) NormRD= 0.0133858425495 SCF= 28 Eeigen=-20597.6372797343683 (Hartree) NormRD= 0.0065231110492 SCF= 29 Eeigen=-20597.6292024981121 (Hartree) NormRD= 0.0031791445720 SCF= 30 Eeigen=-20597.6233987177839 (Hartree) NormRD= 0.0015495298173 SCF= 31 Eeigen=-20597.6192388639756 (Hartree) NormRD= 0.0007552894438 SCF= 32 Eeigen=-20597.6162818083067 (Hartree) NormRD= 0.0003681645384 SCF= 33 Eeigen=-20597.6141821733327 (Hartree) NormRD= 0.0001794641062 SCF= 34 Eeigen=-20597.6126958064888 (Hartree) NormRD= 0.0000874809909 SCF= 35 Eeigen=-20597.6116465370396 (Hartree) NormRD= 0.0000426426846 SCF= 36 Eeigen=-20597.6109077706969 (Hartree) NormRD= 0.0000207857314 SCF= 37 Eeigen=-20597.6103889150872 (Hartree) NormRD= 0.0000101314580 SCF= 38 Eeigen=-20597.6100253767036 (Hartree) NormRD= 0.0000049381132 SCF= 39 Eeigen=-20597.6097712505252 (Hartree) NormRD= 0.0000024067434 SCF= 40 Eeigen=-20597.6095940083433 (Hartree) NormRD= 0.0000011729401 SCF= 41 Eeigen=-20597.6094706656550 (Hartree) NormRD= 0.0000005716069 SCF= 42 Eeigen=-20597.6093850220714 (Hartree) NormRD= 0.0000002785435 SCF= 43 Eeigen=-20597.6093256875683 (Hartree) NormRD= 0.0000001357255 SCF= 44 Eeigen=-20597.6092846728825 (Hartree) NormRD= 0.0000000661306 SCF= 45 Eeigen=-20597.6092563863313 (Hartree) NormRD= 0.0000000322192 SCF= 46 Eeigen=-20597.6092369241633 (Hartree) NormRD= 0.0000000156963 SCF= 47 Eeigen=-20597.6092235659562 (Hartree) NormRD= 0.0000000076463 SCF= 48 Eeigen=-20597.6092144205068 (Hartree) NormRD= 0.0000000037246 SCF= 49 Eeigen=-20597.6092081758688 (Hartree) NormRD= 0.0000000018142 SCF= 50 Eeigen=-20597.6092039237410 (Hartree) NormRD= 0.0000000008836 SCF= 51 Eeigen=-20597.6092010371758 (Hartree) NormRD= 0.0000000004303 SCF= 52 Eeigen=-20597.6091993114787 (Hartree) NormRD= 0.0000000002312 SCF= 53 Eeigen=-20597.6091987828186 (Hartree) NormRD= 0.0000000001811 SCF= 54 Eeigen=-20597.6091986753527 (Hartree) NormRD= 0.0000000001716 SCF= 55 Eeigen=-20597.6091986566935 (Hartree) NormRD= 0.0000000001700 SCF= 56 Eeigen=-20597.6091986526844 (Hartree) NormRD= 0.0000000001697 SCF= 57 Eeigen=-20597.6091986488245 (Hartree) NormRD= 0.0000000001693 SCF= 58 Eeigen=-20597.6091986449210 (Hartree) NormRD= 0.0000000001690 SCF= 59 Eeigen=-20597.6091986410720 (Hartree) NormRD= 0.0000000001686 SCF= 60 Eeigen=-20597.6091986370629 (Hartree) NormRD= 0.0000000001683 SCF= 61 Eeigen=-20597.6091986332431 (Hartree) NormRD= 0.0000000001679 SCF= 62 Eeigen=-20597.6091986293068 (Hartree) NormRD= 0.0000000001676 SCF= 63 Eeigen=-20597.6091986253887 (Hartree) NormRD= 0.0000000001673 SCF= 64 Eeigen=-20597.6091986217361 (Hartree) NormRD= 0.0000000001669 SCF= 65 Eeigen=-20597.6091986176543 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4845.7547001259882 n= 2 l= 0 -930.2017546848538 n= 2 l= 1 -773.6565882104510 n= 3 l= 0 -239.8802162417603 n= 3 l= 1 -196.5755504338667 n= 3 l= 2 -157.5990222103951 n= 4 l= 0 -63.1528893354777 n= 4 l= 1 -48.8348215459661 n= 4 l= 2 -34.0801200998472 n= 4 l= 3 -18.8825563350531 n= 5 l= 0 -14.2993199583399 n= 5 l= 1 -9.6571930036929 n= 5 l= 2 -4.6616630868510 n= 5 l= 3 -0.1403915199725 n= 6 l= 0 -1.9671537201251 n= 6 l= 1 -0.8876786350683 n= 7 l= 0 -0.1291908244451 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20597.6091986176543 Ekin = 38606.2049394017231 EHart = 12170.6333808580966 Exc = -514.4392019727692 Eec = -82861.7724635157501 Etot = Ekin + EHart + Exc + Eec Etot = -32599.3733452286979 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.96626145434729 l mu 0 1 -0.13350650629170 l mu 0 2 0.22582361717950 l mu 0 3 0.77715861885208 l mu 0 4 1.53255171275932 l mu 1 0 -0.88626602142471 l mu 1 1 0.01607613647773 l mu 1 2 0.40447190342335 l mu 1 3 1.01391066366901 l mu 1 4 1.82242167484746 l mu 2 0 -0.01606403334694 l mu 2 1 0.25153565902037 l mu 2 2 0.72728407644289 l mu 2 3 1.40355502892815 l mu 2 4 2.26568403483065 l mu 3 0 -0.13474045055957 l mu 3 1 0.25842045566582 l mu 3 2 0.66657801102872 l mu 3 3 1.24989598691591 l mu 3 4 2.01879425859090 l mu 4 0 0.42347019925435 l mu 4 1 0.91156699628779 l mu 4 2 1.53609559184969 l mu 4 3 2.30590275694831 l mu 4 4 3.24066838364410 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5