***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 3 # # Mn_opt.dat, Mn10.0opt1.pao # # # Mn2_opt.dat, a part of Mn10.0opt2.pao # # # MnO_opt.dat, a part of Mn10.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mn10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mn10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 25 max.occupied.N 4 total.electron 25.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 2 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 3.0 # default= 2.0 (Hartree) log.deri.num 60 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.05 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-690.1985860190639 (Hartree) NormRD= 3.6856655905468 SCF= 2 Eeigen=-690.4470048799045 (Hartree) NormRD= 3.9384023180825 SCF= 3 Eeigen=-690.4408291478647 (Hartree) NormRD= 3.9341440986534 SCF= 4 Eeigen=-685.3744543856030 (Hartree) NormRD= 0.9592855065340 SCF= 5 Eeigen=-686.5389880258032 (Hartree) NormRD= 0.2370215768351 SCF= 6 Eeigen=-685.6598228760722 (Hartree) NormRD= 0.0564113631988 SCF= 7 Eeigen=-685.8938949291683 (Hartree) NormRD= 0.0139159307402 SCF= 8 Eeigen=-685.7308021042853 (Hartree) NormRD= 0.0033417932873 SCF= 9 Eeigen=-685.7781693492421 (Hartree) NormRD= 0.0008254374370 SCF= 10 Eeigen=-685.7475411274536 (Hartree) NormRD= 0.0001997473892 SCF= 11 Eeigen=-685.7570913735086 (Hartree) NormRD= 0.0000493929801 SCF= 12 Eeigen=-685.7513320303572 (Hartree) NormRD= 0.0000120244606 SCF= 13 Eeigen=-685.7532555201609 (Hartree) NormRD= 0.0000029757541 SCF= 14 Eeigen=-685.7521751226877 (Hartree) NormRD= 0.0000007277447 SCF= 15 Eeigen=-685.7525635048503 (Hartree) NormRD= 0.0000001802078 SCF= 16 Eeigen=-685.7523621180960 (Hartree) NormRD= 0.0000000442251 SCF= 17 Eeigen=-685.7524410860577 (Hartree) NormRD= 0.0000000109568 SCF= 18 Eeigen=-685.7524040147882 (Hartree) NormRD= 0.0000000026962 SCF= 19 Eeigen=-685.7524202656613 (Hartree) NormRD= 0.0000000006683 SCF= 20 Eeigen=-685.7524136125261 (Hartree) NormRD= 0.0000000001648 SCF= 21 Eeigen=-685.7524158930718 (Hartree) NormRD= 0.0000000000728 SCF= 22 Eeigen=-685.7524159334457 (Hartree) NormRD= 0.0000000000649 SCF= 23 Eeigen=-685.7524159361610 (Hartree) NormRD= 0.0000000000644 SCF= 24 Eeigen=-685.7524159368338 (Hartree) NormRD= 0.0000000000643 SCF= 25 Eeigen=-685.7524159375060 (Hartree) NormRD= 0.0000000000642 SCF= 26 Eeigen=-685.7524159381807 (Hartree) NormRD= 0.0000000000640 SCF= 27 Eeigen=-685.7524159388547 (Hartree) NormRD= 0.0000000000639 SCF= 28 Eeigen=-685.7524159395241 (Hartree) NormRD= 0.0000000000638 SCF= 29 Eeigen=-685.7524159401959 (Hartree) NormRD= 0.0000000000636 SCF= 30 Eeigen=-685.7524159408674 (Hartree) NormRD= 0.0000000000635 SCF= 31 Eeigen=-685.7524159415349 (Hartree) NormRD= 0.0000000000634 SCF= 32 Eeigen=-685.7524159421987 (Hartree) NormRD= 0.0000000000633 SCF= 33 Eeigen=-685.7524159428660 (Hartree) NormRD= 0.0000000000631 SCF= 34 Eeigen=-685.7524159435327 (Hartree) NormRD= 0.0000000000630 SCF= 35 Eeigen=-685.7524159441979 (Hartree) NormRD= 0.0000000000629 SCF= 36 Eeigen=-685.7524159448668 (Hartree) NormRD= 0.0000000000627 SCF= 37 Eeigen=-685.7524159455236 (Hartree) NormRD= 0.0000000000626 SCF= 38 Eeigen=-685.7524159461898 (Hartree) NormRD= 0.0000000000625 SCF= 39 Eeigen=-685.7524159468484 (Hartree) NormRD= 0.0000000000624 SCF= 40 Eeigen=-685.7524159475139 (Hartree) NormRD= 0.0000000000622 SCF= 41 Eeigen=-685.7524159481726 (Hartree) NormRD= 0.0000000000621 SCF= 42 Eeigen=-685.7524159488245 (Hartree) NormRD= 0.0000000000620 SCF= 43 Eeigen=-685.7524159494818 (Hartree) NormRD= 0.0000000000619 SCF= 44 Eeigen=-685.7524159501409 (Hartree) NormRD= 0.0000000000617 SCF= 45 Eeigen=-685.7524159508000 (Hartree) NormRD= 0.0000000000616 SCF= 46 Eeigen=-685.7524159514555 (Hartree) NormRD= 0.0000000000615 SCF= 47 Eeigen=-685.7524159521096 (Hartree) NormRD= 0.0000000000614 SCF= 48 Eeigen=-685.7524159527678 (Hartree) NormRD= 0.0000000000613 SCF= 49 Eeigen=-685.7524159534227 (Hartree) NormRD= 0.0000000000611 SCF= 50 Eeigen=-685.7524159540749 (Hartree) NormRD= 0.0000000000610 SCF= 51 Eeigen=-685.7524159547245 (Hartree) NormRD= 0.0000000000609 SCF= 52 Eeigen=-685.7524159553732 (Hartree) NormRD= 0.0000000000608 SCF= 53 Eeigen=-685.7524159560242 (Hartree) NormRD= 0.0000000000606 SCF= 54 Eeigen=-685.7524159566740 (Hartree) NormRD= 0.0000000000605 SCF= 55 Eeigen=-685.7524159573179 (Hartree) NormRD= 0.0000000000604 SCF= 56 Eeigen=-685.7524159579669 (Hartree) NormRD= 0.0000000000603 SCF= 57 Eeigen=-685.7524159586081 (Hartree) NormRD= 0.0000000000602 SCF= 58 Eeigen=-685.7524159592550 (Hartree) NormRD= 0.0000000000600 SCF= 59 Eeigen=-685.7524159599075 (Hartree) NormRD= 0.0000000000599 SCF= 60 Eeigen=-685.7524159605526 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -236.1274219598553 n= 2 l= 0 -27.3226967004385 n= 2 l= 1 -23.1514552363005 n= 3 l= 0 -3.1527281919004 n= 3 l= 1 -2.0045042493514 n= 3 l= 2 -0.2476113858014 n= 4 l= 0 -0.1864542066229 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -685.7524159605526 Ekin = 1171.5460386891355 EHart = 487.6555037705462 Exc = -51.9375680587073 Eec = -2765.4104269270351 Etot = Ekin + EHart + Exc + Eec Etot = -1158.1464525260608 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.15282492992328 l mu 0 1 -0.18790194370331 l mu 0 2 0.06602445646121 l mu 0 3 0.34949100039761 l mu 0 4 0.76217542687115 l mu 0 5 1.29867219290926 l mu 0 6 1.95337519864342 l mu 0 7 2.72287938440789 l mu 0 8 3.60454756845746 l mu 0 9 4.59603141388887 l mu 0 10 5.69521645298627 l mu 0 11 6.90013592968302 l mu 0 12 8.20884336979980 l mu 0 13 9.61932770883554 l mu 0 14 11.12951460765880 l mu 1 0 -2.00450916444893 l mu 1 1 -0.04557049521964 l mu 1 2 0.14213630704822 l mu 1 3 0.44699290962933 l mu 1 4 0.87375365915189 l mu 1 5 1.41977319634328 l mu 1 6 2.08132081276210 l mu 1 7 2.85548585516785 l mu 1 8 3.74009223088872 l mu 1 9 4.73322601392378 l mu 1 10 5.83320174300452 l mu 1 11 7.03858312855159 l mu 1 12 8.34813309688858 l mu 1 13 9.76076557521654 l mu 1 14 11.27554840637618 l mu 2 0 -0.24754942576281 l mu 2 1 0.09153686942230 l mu 2 2 0.30774719241424 l mu 2 3 0.64398930713117 l mu 2 4 1.09361364906202 l mu 2 5 1.65138417169503 l mu 2 6 2.31682625457787 l mu 2 7 3.08961911193228 l mu 2 8 3.96964752968394 l mu 2 9 4.95672998291745 l mu 2 10 6.05061199669564 l mu 2 11 7.25115163829027 l mu 2 12 8.55835263211977 l mu 2 13 9.97227116832299 l mu 2 14 11.49292335905788 l mu 3 0 0.18568848164353 l mu 3 1 0.44336202292531 l mu 3 2 0.79775031848557 l mu 3 3 1.25162722417144 l mu 3 4 1.79956611006909 l mu 3 5 2.44265426955309 l mu 3 6 3.18400167073309 l mu 3 7 4.02658253703388 l mu 3 8 4.97239620756444 l mu 3 9 6.02272421570069 l mu 3 10 7.17868081660209 l mu 3 11 8.44125861458711 l mu 3 12 9.81115378872632 l mu 3 13 11.28870598219641 l mu 3 14 12.87395834208121 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15