*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 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 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4216.5556335350102 (Hartree) NormRD=27854.8527563146708 SCF= 2 Eeigen=-4214.3139188805280 (Hartree) NormRD=27828.9849759408935 SCF= 3 Eeigen=-4297.5935265752951 (Hartree) NormRD=9397.7586792467282 SCF= 4 Eeigen=-4069.1117806380971 (Hartree) NormRD=3079.9022767102183 SCF= 5 Eeigen=-3782.3925851486943 (Hartree) NormRD=952.9593540589414 SCF= 6 Eeigen=-3772.2234723507399 (Hartree) NormRD=326.0596534873332 SCF= 7 Eeigen=-3762.3304294569020 (Hartree) NormRD=112.5380747044884 SCF= 8 Eeigen=-3754.7065047970327 (Hartree) NormRD= 39.1014378795596 SCF= 9 Eeigen=-3750.1853924564634 (Hartree) NormRD= 13.6458648104248 SCF= 10 Eeigen=-3747.6570118869527 (Hartree) NormRD= 4.7782984746940 SCF= 11 Eeigen=-3746.2454587626216 (Hartree) NormRD= 1.6776319548479 SCF= 12 Eeigen=-3745.4490802829919 (Hartree) NormRD= 0.5903133176776 SCF= 13 Eeigen=-3744.9948961038481 (Hartree) NormRD= 0.2081348754716 SCF= 14 Eeigen=-3744.7341166130109 (Hartree) NormRD= 0.0734800153428 SCF= 15 Eeigen=-3744.5836505033262 (Hartree) NormRD= 0.0259748085147 SCF= 16 Eeigen=-3744.4962492702616 (Hartree) NormRD= 0.0091920929427 SCF= 17 Eeigen=-3744.4453947997854 (Hartree) NormRD= 0.0032560388191 SCF= 18 Eeigen=-3744.4157367721609 (Hartree) NormRD= 0.0011543094193 SCF= 19 Eeigen=-3744.3984014343041 (Hartree) NormRD= 0.0004095097780 SCF= 20 Eeigen=-3744.3882492784642 (Hartree) NormRD= 0.0001453696399 SCF= 21 Eeigen=-3744.3822990948483 (Hartree) NormRD= 0.0000516313248 SCF= 22 Eeigen=-3744.3788068049321 (Hartree) NormRD= 0.0000183463537 SCF= 23 Eeigen=-3744.3767551555406 (Hartree) NormRD= 0.0000065215939 SCF= 24 Eeigen=-3744.3755490198832 (Hartree) NormRD= 0.0000023189914 SCF= 25 Eeigen=-3744.3748396093956 (Hartree) NormRD= 0.0000008248268 SCF= 26 Eeigen=-3744.3744222341275 (Hartree) NormRD= 0.0000002934673 SCF= 27 Eeigen=-3744.3744518742501 (Hartree) NormRD= 0.0000001045239 SCF= 28 Eeigen=-3744.3743147595806 (Hartree) NormRD= 0.0000000372690 SCF= 29 Eeigen=-3744.3739536288981 (Hartree) NormRD= 0.0000000132036 SCF= 30 Eeigen=-3744.3738876928865 (Hartree) NormRD= 0.0000000047525 SCF= 31 Eeigen=-3744.3741309371517 (Hartree) NormRD= 0.0000000017469 SCF= 32 Eeigen=-3744.3738582578576 (Hartree) NormRD= 0.0000000005951 SCF= 33 Eeigen=-3744.3738325832796 (Hartree) NormRD= 0.0000000002118 SCF= 34 Eeigen=-3744.3738304810072 (Hartree) NormRD= 0.0000000001224 SCF= 35 Eeigen=-3744.3738302089037 (Hartree) NormRD= 0.0000000001103 SCF= 36 Eeigen=-3744.3738301780027 (Hartree) NormRD= 0.0000000001089 SCF= 37 Eeigen=-3744.3738301730368 (Hartree) NormRD= 0.0000000001087 SCF= 38 Eeigen=-3744.3738301680787 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-3744.3738301631256 (Hartree) NormRD= 0.0000000001082 SCF= 40 Eeigen=-3744.3738301581907 (Hartree) NormRD= 0.0000000001080 SCF= 41 Eeigen=-3744.3738301532562 (Hartree) NormRD= 0.0000000001078 SCF= 42 Eeigen=-3744.3738301483245 (Hartree) NormRD= 0.0000000001076 SCF= 43 Eeigen=-3744.3738301433982 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-3744.3738301384951 (Hartree) NormRD= 0.0000000001071 SCF= 45 Eeigen=-3744.3738301335766 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1063.4637391440951 n= 2 l= 0 -160.6373889402294 n= 2 l= 1 -144.4479110175074 n= 3 l= 0 -30.9523249727392 n= 3 l= 1 -25.6923005951720 n= 3 l= 2 -17.3620797868971 n= 4 l= 0 -4.8770669768300 n= 4 l= 1 -3.2835890520565 n= 4 l= 2 -0.9335579431683 n= 5 l= 0 -0.3805336167662 n= 5 l= 1 -0.1262707715938 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3744.3738301335766 Ekin = 6451.1611089093894 EHart = 2480.7836312488180 Exc = -159.7101501177020 Eec = -14945.2979423976685 Etot = Ekin + EHart + Exc + Eec Etot = -6173.0633523571632 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.37953321223440 l mu 0 1 0.11363866241413 l mu 0 2 0.64335758598704 l mu 0 3 1.40281978902831 l mu 0 4 2.34440772861499 l mu 1 0 -0.12518401467227 l mu 1 1 0.24488130141802 l mu 1 2 0.80846532319467 l mu 1 3 1.57087827558744 l mu 1 4 2.47717131432422 l mu 2 0 -0.92826787304398 l mu 2 1 0.13510244360850 l mu 2 2 0.53120499494741 l mu 2 3 1.16624005394358 l mu 2 4 2.02261540989132 l mu 3 0 0.30534183946702 l mu 3 1 0.70452850845333 l mu 3 2 1.20547084194635 l mu 3 3 1.85455277795956 l mu 3 4 2.71904952042406 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5