*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn5.0 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 1.946 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 5.00000 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=-4216.4030311750048 (Hartree) NormRD=27855.6838050560691 SCF= 2 Eeigen=-4214.1616645556987 (Hartree) NormRD=27829.8105008765815 SCF= 3 Eeigen=-4297.5207667415398 (Hartree) NormRD=9396.9987611182278 SCF= 4 Eeigen=-4068.5592521853141 (Hartree) NormRD=3080.3766704790951 SCF= 5 Eeigen=-3781.7929666740338 (Hartree) NormRD=953.0198436108822 SCF= 6 Eeigen=-3771.6493174882899 (Hartree) NormRD=326.0255656412949 SCF= 7 Eeigen=-3761.1741381522284 (Hartree) NormRD=112.5200818646624 SCF= 8 Eeigen=-3752.6011765817429 (Hartree) NormRD= 39.0959898779928 SCF= 9 Eeigen=-3747.0449849369693 (Hartree) NormRD= 13.6443535115414 SCF= 10 Eeigen=-3743.6365745202183 (Hartree) NormRD= 4.7773418206001 SCF= 11 Eeigen=-3741.5800727479495 (Hartree) NormRD= 1.6769797457748 SCF= 12 Eeigen=-3740.3483347736997 (Hartree) NormRD= 0.5899890832643 SCF= 13 Eeigen=-3739.6145773552716 (Hartree) NormRD= 0.2079039475783 SCF= 14 Eeigen=-3739.1783920997600 (Hartree) NormRD= 0.0733712205602 SCF= 15 Eeigen=-3738.9189246127107 (Hartree) NormRD= 0.0259259145526 SCF= 16 Eeigen=-3738.7656645431662 (Hartree) NormRD= 0.0091708494814 SCF= 17 Eeigen=-3738.6748462543583 (Hartree) NormRD= 0.0032470411928 SCF= 18 Eeigen=-3738.6211177813075 (Hartree) NormRD= 0.0011505739823 SCF= 19 Eeigen=-3738.5893397015084 (Hartree) NormRD= 0.0004079830663 SCF= 20 Eeigen=-3738.5705467014432 (Hartree) NormRD= 0.0001447536103 SCF= 21 Eeigen=-3738.5594323407890 (Hartree) NormRD= 0.0000513854588 SCF= 22 Eeigen=-3738.5528583646751 (Hartree) NormRD= 0.0000182491578 SCF= 23 Eeigen=-3738.5489692913711 (Hartree) NormRD= 0.0000064834936 SCF= 24 Eeigen=-3738.5466681259841 (Hartree) NormRD= 0.0000023041683 SCF= 25 Eeigen=-3738.5453062550919 (Hartree) NormRD= 0.0000008190988 SCF= 26 Eeigen=-3738.5445001186617 (Hartree) NormRD= 0.0000002912434 SCF= 27 Eeigen=-3738.5440228524462 (Hartree) NormRD= 0.0000001035754 SCF= 28 Eeigen=-3738.5437402438488 (Hartree) NormRD= 0.0000000368403 SCF= 29 Eeigen=-3738.5435728750781 (Hartree) NormRD= 0.0000000131051 SCF= 30 Eeigen=-3738.5434737420092 (Hartree) NormRD= 0.0000000046623 SCF= 31 Eeigen=-3738.5434150188112 (Hartree) NormRD= 0.0000000016588 SCF= 32 Eeigen=-3738.5433802301995 (Hartree) NormRD= 0.0000000005902 SCF= 33 Eeigen=-3738.5433596194889 (Hartree) NormRD= 0.0000000002100 SCF= 34 Eeigen=-3738.5433524120995 (Hartree) NormRD= 0.0000000001219 SCF= 35 Eeigen=-3738.5433512624859 (Hartree) NormRD= 0.0000000001100 SCF= 36 Eeigen=-3738.5433511294896 (Hartree) NormRD= 0.0000000001087 SCF= 37 Eeigen=-3738.5433511075671 (Hartree) NormRD= 0.0000000001084 SCF= 38 Eeigen=-3738.5433510857192 (Hartree) NormRD= 0.0000000001082 SCF= 39 Eeigen=-3738.5433510638804 (Hartree) NormRD= 0.0000000001080 SCF= 40 Eeigen=-3738.5433510420471 (Hartree) NormRD= 0.0000000001078 SCF= 41 Eeigen=-3738.5433510202915 (Hartree) NormRD= 0.0000000001076 SCF= 42 Eeigen=-3738.5433509985151 (Hartree) NormRD= 0.0000000001074 SCF= 43 Eeigen=-3738.5433509767690 (Hartree) NormRD= 0.0000000001071 SCF= 44 Eeigen=-3738.5433509550535 (Hartree) NormRD= 0.0000000001069 SCF= 45 Eeigen=-3738.5433509333452 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1063.3230904357470 n= 2 l= 0 -160.5157467460647 n= 2 l= 1 -144.3268965811745 n= 3 l= 0 -30.8352095500829 n= 3 l= 1 -25.5737955070454 n= 3 l= 2 -17.2459694467968 n= 4 l= 0 -4.7628297718037 n= 4 l= 1 -3.1692421439477 n= 4 l= 2 -0.8227288693136 n= 5 l= 0 -0.2846408609204 n= 5 l= 1 0.0031361750010 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3738.5433509333452 Ekin = 6452.0609555217525 EHart = 2486.3211302867712 Exc = -159.8524194266654 Eec = -14951.2579740381589 Etot = Ekin + EHart + Exc + Eec Etot = -6172.7283076563008 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.28353129985412 l mu 0 1 0.64321394025721 l mu 0 2 2.01154990545086 l mu 0 3 3.65365617598425 l mu 0 4 5.50905084740358 l mu 1 0 0.00504352362306 l mu 1 1 0.91405092075232 l mu 1 2 2.24013833964546 l mu 1 3 3.82461439352205 l mu 1 4 5.90726389605396 l mu 2 0 -0.81763235458603 l mu 2 1 0.42781075535927 l mu 2 2 1.49310674612494 l mu 2 3 3.09651098550313 l mu 2 4 5.19687402966164 l mu 3 0 0.67805066311076 l mu 3 1 1.43468600047539 l mu 3 2 2.53064508910779 l mu 3 3 4.18861346375699 l mu 3 4 6.40345683144375 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5