*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-3511.0310678127607 (Hartree) NormRD=15082.8857220702412 SCF= 2 Eeigen=-2978.8382727085518 (Hartree) NormRD=14277.1321462209580 SCF= 3 Eeigen=-2960.2268173063367 (Hartree) NormRD=13871.2363698457866 SCF= 4 Eeigen=-2974.2199303725602 (Hartree) NormRD=4715.8575258398978 SCF= 5 Eeigen=-2708.6418301759049 (Hartree) NormRD=1458.9590994821017 SCF= 6 Eeigen=-2620.6697003777040 (Hartree) NormRD=499.0502941083026 SCF= 7 Eeigen=-2589.1198992026070 (Hartree) NormRD=170.8913916024018 SCF= 8 Eeigen=-2578.9084998358703 (Hartree) NormRD= 58.6789880494429 SCF= 9 Eeigen=-2575.0775024432905 (Hartree) NormRD= 20.2478382077777 SCF= 10 Eeigen=-2572.9421842233828 (Hartree) NormRD= 7.0255813708128 SCF= 11 Eeigen=-2571.5323598564246 (Hartree) NormRD= 2.4491771049878 SCF= 12 Eeigen=-2570.6126046429886 (Hartree) NormRD= 0.8569777665689 SCF= 13 Eeigen=-2570.0299806483672 (Hartree) NormRD= 0.3007107561778 SCF= 14 Eeigen=-2569.6686418166646 (Hartree) NormRD= 0.1057671807808 SCF= 15 Eeigen=-2569.4479350896327 (Hartree) NormRD= 0.0372746419192 SCF= 16 Eeigen=-2569.3141681825327 (Hartree) NormRD= 0.0131573413579 SCF= 17 Eeigen=-2569.2337820909565 (Hartree) NormRD= 0.0046548910353 SCF= 18 Eeigen=-2569.1858171041040 (Hartree) NormRD= 0.0016471288244 SCF= 19 Eeigen=-2569.1571361552637 (Hartree) NormRD= 0.0005833875198 SCF= 20 Eeigen=-2569.1400312520132 (Hartree) NormRD= 0.0002067885041 SCF= 21 Eeigen=-2569.1298598895087 (Hartree) NormRD= 0.0000733453172 SCF= 22 Eeigen=-2569.1238147725376 (Hartree) NormRD= 0.0000260281408 SCF= 23 Eeigen=-2569.1202052815702 (Hartree) NormRD= 0.0000092404038 SCF= 24 Eeigen=-2569.1180752985961 (Hartree) NormRD= 0.0000032815678 SCF= 25 Eeigen=-2569.1168117456345 (Hartree) NormRD= 0.0000011656774 SCF= 26 Eeigen=-2569.1160632901529 (Hartree) NormRD= 0.0000004141473 SCF= 27 Eeigen=-2569.1156202842990 (Hartree) NormRD= 0.0000001471675 SCF= 28 Eeigen=-2569.1153748315883 (Hartree) NormRD= 0.0000000522977 SCF= 29 Eeigen=-2569.1152215427633 (Hartree) NormRD= 0.0000000185846 SCF= 30 Eeigen=-2569.1151121977241 (Hartree) NormRD= 0.0000000066027 SCF= 31 Eeigen=-2569.1150591555806 (Hartree) NormRD= 0.0000000023468 SCF= 32 Eeigen=-2569.1150269923519 (Hartree) NormRD= 0.0000000008341 SCF= 33 Eeigen=-2569.1150080187481 (Hartree) NormRD= 0.0000000002964 SCF= 34 Eeigen=-2569.1149986810228 (Hartree) NormRD= 0.0000000001303 SCF= 35 Eeigen=-2569.1149968622831 (Hartree) NormRD= 0.0000000001056 SCF= 36 Eeigen=-2569.1149966493340 (Hartree) NormRD= 0.0000000001029 SCF= 37 Eeigen=-2569.1149966271487 (Hartree) NormRD= 0.0000000001026 SCF= 38 Eeigen=-2569.1149966108696 (Hartree) NormRD= 0.0000000001024 SCF= 39 Eeigen=-2569.1149965946038 (Hartree) NormRD= 0.0000000001022 SCF= 40 Eeigen=-2569.1149965783666 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.1446023905132 n= 2 l= 0 -109.0968585823504 n= 2 l= 1 -97.7590830582137 n= 3 l= 0 -18.8476434168896 n= 3 l= 1 -15.1499968795698 n= 3 l= 2 -9.0219892089255 n= 4 l= 0 -2.5457305346398 n= 4 l= 1 -1.5352968398169 n= 4 l= 2 -0.1390966886525 n= 5 l= 0 -0.1245938428085 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2569.1149965783666 Ekin = 4424.4008492192261 EHart = 1754.2503838943264 Exc = -124.2132392756331 Eec = -10337.3506079690269 Etot = Ekin + EHart + Exc + Eec Etot = -4282.9126141311071 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.54362938860922 l mu 0 1 -0.12747706955935 l mu 0 2 0.40437111012700 l mu 0 3 1.24810961744073 l mu 0 4 2.39866928036260 l mu 1 0 -1.53227266777464 l mu 1 1 0.03842583544091 l mu 1 2 0.58952050180355 l mu 1 3 1.47664179742016 l mu 1 4 2.66560487402983 l mu 2 0 -0.13706547600926 l mu 2 1 0.30980802155623 l mu 2 2 0.96787924397332 l mu 2 3 1.92000809992785 l mu 2 4 3.15375416601644 l mu 3 0 0.41909721497655 l mu 3 1 0.95506889263586 l mu 3 2 1.65218861093947 l mu 3 3 2.58888083486714 l mu 3 4 3.80606186711271 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5