*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 8.00000 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=-2462.3229252254851 (Hartree) NormRD=8833.5537012531768 SCF= 2 Eeigen=-2179.4084666237968 (Hartree) NormRD=8597.3907443208409 SCF= 3 Eeigen=-2170.1735125590262 (Hartree) NormRD=7922.7438251723916 SCF= 4 Eeigen=-2092.1602717234614 (Hartree) NormRD=1902.3649437804720 SCF= 5 Eeigen=-1946.4274344384060 (Hartree) NormRD=227.9347667561912 SCF= 6 Eeigen=-1835.5779091644495 (Hartree) NormRD= 16.9295092736748 SCF= 7 Eeigen=-1872.4569120485348 (Hartree) NormRD= 1.1222743426707 SCF= 8 Eeigen=-1849.7235111763973 (Hartree) NormRD= 0.1818917135094 SCF= 9 Eeigen=-1862.4970004805239 (Hartree) NormRD= 0.0599052818284 SCF= 10 Eeigen=-1854.6847369533182 (Hartree) NormRD= 0.0204312558509 SCF= 11 Eeigen=-1859.2957596497081 (Hartree) NormRD= 0.0072748834433 SCF= 12 Eeigen=-1856.5334013567835 (Hartree) NormRD= 0.0025755174821 SCF= 13 Eeigen=-1858.1766731448483 (Hartree) NormRD= 0.0009156253513 SCF= 14 Eeigen=-1857.1955132369974 (Hartree) NormRD= 0.0003258981431 SCF= 15 Eeigen=-1857.7805892178451 (Hartree) NormRD= 0.0001162594668 SCF= 16 Eeigen=-1857.4309442082688 (Hartree) NormRD= 0.0000415071742 SCF= 17 Eeigen=-1857.6397108658741 (Hartree) NormRD= 0.0000148043581 SCF= 18 Eeigen=-1857.5150736080384 (Hartree) NormRD= 0.0000052823209 SCF= 19 Eeigen=-1857.5895611048518 (Hartree) NormRD= 0.0000018857829 SCF= 20 Eeigen=-1857.5450385275494 (Hartree) NormRD= 0.0000006734775 SCF= 21 Eeigen=-1857.5716477072249 (Hartree) NormRD= 0.0000002248071 SCF= 22 Eeigen=-1857.5564657707721 (Hartree) NormRD= 0.0000000766157 SCF= 23 Eeigen=-1857.5655213735413 (Hartree) NormRD= 0.0000000338072 SCF= 24 Eeigen=-1857.5593708257534 (Hartree) NormRD= 0.0000000134731 SCF= 25 Eeigen=-1857.5630701131397 (Hartree) NormRD= 0.0000000046551 SCF= 26 Eeigen=-1857.5608675780045 (Hartree) NormRD= 0.0000000016648 SCF= 27 Eeigen=-1857.5621859784110 (Hartree) NormRD= 0.0000000005919 SCF= 28 Eeigen=-1857.5613980318731 (Hartree) NormRD= 0.0000000002113 SCF= 29 Eeigen=-1857.5616768068555 (Hartree) NormRD= 0.0000000000006 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -572.9828675838116 n= 2 l= 0 -78.3893659526578 n= 2 l= 1 -69.4637543445396 n= 3 l= 0 -12.0934522591975 n= 3 l= 1 -9.3588763816399 n= 3 l= 2 -4.9702236732392 n= 4 l= 0 -1.5638260566444 n= 4 l= 1 -0.9071489855796 n= 4 l= 2 -0.0797452576821 n= 5 l= 0 -0.1245709135919 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1857.5616768068555 Ekin = 3190.3215677390513 EHart = 1316.2967866021124 Exc = -80.6415007201425 Eec = -7578.0585596363226 Etot = Ekin + EHart + Exc + Eec Etot = -3152.0817060153013 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.56274926899199 l mu 0 1 -0.12770993048178 l mu 0 2 0.22861387773249 l mu 0 3 0.77564478188030 l mu 0 4 1.52024639620636 l mu 1 0 -0.90497898791637 l mu 1 1 -0.00996320526964 l mu 1 2 0.35900460761304 l mu 1 3 0.94629838182607 l mu 1 4 1.72962424833766 l mu 2 0 -0.07845991294950 l mu 2 1 0.19219068036279 l mu 2 2 0.62672670621876 l mu 2 3 1.25974945655310 l mu 2 4 2.07172577436705 l mu 3 0 0.23368482411746 l mu 3 1 0.59164611798044 l mu 3 2 1.10496452866192 l mu 3 3 1.79611044293965 l mu 3 4 2.67793862212599 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5