*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr9.0 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 2.398 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 9.00000 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=-2462.3329802264270 (Hartree) NormRD=8833.2830547221020 SCF= 2 Eeigen=-2179.4360909834909 (Hartree) NormRD=8597.2866937403069 SCF= 3 Eeigen=-2170.1946510480930 (Hartree) NormRD=7922.1927341745095 SCF= 4 Eeigen=-2092.0921486970806 (Hartree) NormRD=1901.8250308828128 SCF= 5 Eeigen=-1946.4908201573212 (Hartree) NormRD=228.0060651111021 SCF= 6 Eeigen=-1835.6118102745024 (Hartree) NormRD= 16.9362403345698 SCF= 7 Eeigen=-1873.1535129873853 (Hartree) NormRD= 1.1284905577287 SCF= 8 Eeigen=-1850.0667326715186 (Hartree) NormRD= 0.1861841794472 SCF= 9 Eeigen=-1863.4397367478909 (Hartree) NormRD= 0.0630373154493 SCF= 10 Eeigen=-1855.0870387005705 (Hartree) NormRD= 0.0222796583572 SCF= 11 Eeigen=-1860.1275968068603 (Hartree) NormRD= 0.0082596349410 SCF= 12 Eeigen=-1857.0352864935583 (Hartree) NormRD= 0.0030548646234 SCF= 13 Eeigen=-1858.9168669617231 (Hartree) NormRD= 0.0011345062240 SCF= 14 Eeigen=-1857.7672782337745 (Hartree) NormRD= 0.0004210275699 SCF= 15 Eeigen=-1858.4674025034838 (Hartree) NormRD= 0.0001562938570 SCF= 16 Eeigen=-1858.0403688859337 (Hartree) NormRD= 0.0000578952665 SCF= 17 Eeigen=-1858.3002448262935 (Hartree) NormRD= 0.0000214534829 SCF= 18 Eeigen=-1858.1419211097773 (Hartree) NormRD= 0.0000080025689 SCF= 19 Eeigen=-1858.2386973949151 (Hartree) NormRD= 0.0000029986150 SCF= 20 Eeigen=-1858.1795238157254 (Hartree) NormRD= 0.0000011215483 SCF= 21 Eeigen=-1858.2157030282101 (Hartree) NormRD= 0.0000004194590 SCF= 22 Eeigen=-1858.1935802714827 (Hartree) NormRD= 0.0000001835220 SCF= 23 Eeigen=-1858.2084273659316 (Hartree) NormRD= 0.0000000824744 SCF= 24 Eeigen=-1858.1985523362453 (Hartree) NormRD= 0.0000000324716 SCF= 25 Eeigen=-1858.2046060326372 (Hartree) NormRD= 0.0000000118569 SCF= 26 Eeigen=-1858.2008964198112 (Hartree) NormRD= 0.0000000031238 SCF= 27 Eeigen=-1858.2028095738842 (Hartree) NormRD= 0.0000000011628 SCF= 28 Eeigen=-1858.2014615444511 (Hartree) NormRD= 0.0000000005108 SCF= 29 Eeigen=-1858.2022905428103 (Hartree) NormRD= 0.0000000002039 SCF= 30 Eeigen=-1858.2020328150270 (Hartree) NormRD= 0.0000000000060 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -573.0040459837285 n= 2 l= 0 -78.4071674723817 n= 2 l= 1 -69.4813719744510 n= 3 l= 0 -12.1104086315409 n= 3 l= 1 -9.3760538165411 n= 3 l= 2 -4.9869890051580 n= 4 l= 0 -1.5797402747681 n= 4 l= 1 -0.9227054850091 n= 4 l= 2 -0.0934503323620 n= 5 l= 0 -0.1389427676245 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1858.2020328150270 Ekin = 3190.2305641964936 EHart = 1315.6947503033614 Exc = -80.6253586453543 Eec = -7577.4242827631833 Etot = Ekin + EHart + Exc + Eec Etot = -3152.1243269086826 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.57865224560949 l mu 0 1 -0.14191233906894 l mu 0 2 0.13826260254451 l mu 0 3 0.55317263804599 l mu 0 4 1.12690042565777 l mu 1 0 -0.92050793927920 l mu 1 1 -0.03375938961477 l mu 1 2 0.24225773945118 l mu 1 3 0.69026523383049 l mu 1 4 1.29306789434779 l mu 2 0 -0.09219972276646 l mu 2 1 0.13097598775704 l mu 2 2 0.46285776502344 l mu 2 3 0.95183206360076 l mu 2 4 1.58286223234902 l mu 3 0 0.17968251155084 l mu 3 1 0.46281569392688 l mu 3 2 0.86761988824056 l mu 3 3 1.40232040181295 l mu 3 4 2.08292182076382 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5