*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.565 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 11.00000 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=-31183.5996206554410 (Hartree) NormRD=710808.3257562484359 SCF= 2 Eeigen=-24763.0787439737396 (Hartree) NormRD=695757.0450366849545 SCF= 3 Eeigen=-22189.2420544403685 (Hartree) NormRD=587500.2542932799552 SCF= 4 Eeigen=-21921.1834740767081 (Hartree) NormRD=275484.3532249370473 SCF= 5 Eeigen=-21495.1027014894134 (Hartree) NormRD=129373.6507935243571 SCF= 6 Eeigen=-21303.2549631190705 (Hartree) NormRD=61053.4340692128244 SCF= 7 Eeigen=-21188.9646944438973 (Hartree) NormRD=28927.2376929098937 SCF= 8 Eeigen=-21135.1800672990066 (Hartree) NormRD=13755.2360673900221 SCF= 9 Eeigen=-21120.0586894124863 (Hartree) NormRD=6562.2207052731619 SCF= 10 Eeigen=-21124.0413903387598 (Hartree) NormRD=3140.3008922193385 SCF= 11 Eeigen=-21133.5035899283976 (Hartree) NormRD=1507.1557229847062 SCF= 12 Eeigen=-21141.5962123064564 (Hartree) NormRD=725.2614444266468 SCF= 13 Eeigen=-21146.6762096503589 (Hartree) NormRD=349.8037950028040 SCF= 14 Eeigen=-21149.4264005928890 (Hartree) NormRD=169.0336817630831 SCF= 15 Eeigen=-21150.8172333222501 (Hartree) NormRD= 81.8072267707022 SCF= 16 Eeigen=-21151.5018296315284 (Hartree) NormRD= 39.6413515110679 SCF= 17 Eeigen=-21151.8356037309313 (Hartree) NormRD= 19.2289094681791 SCF= 18 Eeigen=-21151.9984140056549 (Hartree) NormRD= 9.3355355096319 SCF= 19 Eeigen=-21152.0791948160695 (Hartree) NormRD= 4.5357301632162 SCF= 20 Eeigen=-21152.1215805335014 (Hartree) NormRD= 2.2050481764415 SCF= 21 Eeigen=-21152.1447518656678 (Hartree) NormRD= 1.0725480557741 SCF= 22 Eeigen=-21152.1576148276436 (Hartree) NormRD= 0.5220350055975 SCF= 23 Eeigen=-21152.1658752561816 (Hartree) NormRD= 0.2541257043660 SCF= 24 Eeigen=-21152.1711511662506 (Hartree) NormRD= 0.1237518713248 SCF= 25 Eeigen=-21152.1748723238743 (Hartree) NormRD= 0.0602763763699 SCF= 26 Eeigen=-21152.1773332955199 (Hartree) NormRD= 0.0293652876366 SCF= 27 Eeigen=-21152.1789921773161 (Hartree) NormRD= 0.0143085472803 SCF= 28 Eeigen=-21152.1801194067448 (Hartree) NormRD= 0.0069729344556 SCF= 29 Eeigen=-21152.1808840653175 (Hartree) NormRD= 0.0033984547479 SCF= 30 Eeigen=-21152.1813876823253 (Hartree) NormRD= 0.0016564563310 SCF= 31 Eeigen=-21152.1817538794348 (Hartree) NormRD= 0.0008074250247 SCF= 32 Eeigen=-21152.1820086164007 (Hartree) NormRD= 0.0003935853487 SCF= 33 Eeigen=-21152.1821874105699 (Hartree) NormRD= 0.0001918591456 SCF= 34 Eeigen=-21152.1823143597030 (Hartree) NormRD= 0.0000935247197 SCF= 35 Eeigen=-21152.1824056737132 (Hartree) NormRD= 0.0000455895232 SCF= 36 Eeigen=-21152.1824722579149 (Hartree) NormRD= 0.0000222225381 SCF= 37 Eeigen=-21152.1825214687669 (Hartree) NormRD= 0.0000108319899 SCF= 38 Eeigen=-21152.1825582982347 (Hartree) NormRD= 0.0000052796545 SCF= 39 Eeigen=-21152.1825861647558 (Hartree) NormRD= 0.0000025732537 SCF= 40 Eeigen=-21152.1826074410892 (Hartree) NormRD= 0.0000012541149 SCF= 41 Eeigen=-21152.1826237998175 (Hartree) NormRD= 0.0000006111783 SCF= 42 Eeigen=-21152.1826364405024 (Hartree) NormRD= 0.0000002978331 SCF= 43 Eeigen=-21152.1826462393037 (Hartree) NormRD= 0.0000001451280 SCF= 44 Eeigen=-21152.1826538481473 (Hartree) NormRD= 0.0000000707135 SCF= 45 Eeigen=-21152.1826597593972 (Hartree) NormRD= 0.0000000344529 SCF= 46 Eeigen=-21152.1826643489367 (Hartree) NormRD= 0.0000000167849 SCF= 47 Eeigen=-21152.1826679083388 (Hartree) NormRD= 0.0000000081769 SCF= 48 Eeigen=-21152.1826706635802 (Hartree) NormRD= 0.0000000039831 SCF= 49 Eeigen=-21152.1826727920561 (Hartree) NormRD= 0.0000000019401 SCF= 50 Eeigen=-21152.1826744322861 (Hartree) NormRD= 0.0000000009450 SCF= 51 Eeigen=-21152.1826756927185 (Hartree) NormRD= 0.0000000004602 SCF= 52 Eeigen=-21152.1826766059785 (Hartree) NormRD= 0.0000000002349 SCF= 53 Eeigen=-21152.1826769327927 (Hartree) NormRD= 0.0000000001772 SCF= 54 Eeigen=-21152.1826770014632 (Hartree) NormRD= 0.0000000001665 SCF= 55 Eeigen=-21152.1826770135813 (Hartree) NormRD= 0.0000000001647 SCF= 56 Eeigen=-21152.1826770157568 (Hartree) NormRD= 0.0000000001643 SCF= 57 Eeigen=-21152.1826770177213 (Hartree) NormRD= 0.0000000001640 SCF= 58 Eeigen=-21152.1826770200678 (Hartree) NormRD= 0.0000000001637 SCF= 59 Eeigen=-21152.1826770220905 (Hartree) NormRD= 0.0000000001633 SCF= 60 Eeigen=-21152.1826770244224 (Hartree) NormRD= 0.0000000001630 SCF= 61 Eeigen=-21152.1826770264342 (Hartree) NormRD= 0.0000000001627 SCF= 62 Eeigen=-21152.1826770287807 (Hartree) NormRD= 0.0000000001623 SCF= 63 Eeigen=-21152.1826770309272 (Hartree) NormRD= 0.0000000001620 SCF= 64 Eeigen=-21152.1826770330808 (Hartree) NormRD= 0.0000000001617 SCF= 65 Eeigen=-21152.1826770351290 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4964.7645232567920 n= 2 l= 0 -956.9004263187160 n= 2 l= 1 -793.3441718093306 n= 3 l= 0 -247.5319093974670 n= 3 l= 1 -202.3883829835604 n= 3 l= 2 -162.2532175332871 n= 4 l= 0 -65.5145195797699 n= 4 l= 1 -50.5935923876416 n= 4 l= 2 -35.3954627303757 n= 4 l= 3 -19.8350833202266 n= 5 l= 0 -14.8998943321162 n= 5 l= 1 -10.0436100678630 n= 5 l= 2 -4.8683260811507 n= 5 l= 3 -0.1774220590834 n= 6 l= 0 -2.0464894765846 n= 6 l= 1 -0.9227473782939 n= 7 l= 0 -0.1496259854359 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21152.1826770351290 Ekin = 39762.4107489602466 EHart = 12477.0026917850209 Exc = -524.1581405757224 Eec = -85172.3654459503159 Etot = Ekin + EHart + Exc + Eec Etot = -33457.1101457807672 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.04564290237529 l mu 0 1 -0.15446773919992 l mu 0 2 0.05875480762531 l mu 0 3 0.30973817716016 l mu 0 4 0.67270634364182 l mu 1 0 -0.92132755513852 l mu 1 1 -0.02861614447693 l mu 1 2 0.15168838308538 l mu 1 3 0.43727961440792 l mu 1 4 0.83077474583167 l mu 2 0 -0.03281128364285 l mu 2 1 0.10747936231923 l mu 2 2 0.33282863328835 l mu 2 3 0.66319807931981 l mu 2 4 1.09328938543453 l mu 3 0 -0.17102928381499 l mu 3 1 0.13568198641390 l mu 3 2 0.34133442470087 l mu 3 3 0.63730368953914 l mu 3 4 1.02341950379704 l mu 4 0 0.22642756768515 l mu 4 1 0.48337191773291 l mu 4 2 0.82219902029139 l mu 4 3 1.23790336150294 l mu 4 4 1.73004256969682 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5