***************************************************** ***************************************************** 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 # # Cr_opt.dat, Cr8a_1.pao # # # Crbcc_opt.dat, Cr8b_1.pao # # # Cr2_opt.dat, Cr8c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cr8.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cr8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 24 max.occupied.N 4 total.electron 24.0 valence.electron 14.0 # # 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 12000 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # 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 0.06 # default=1.0 pcc.ratio.origin 12.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-624.9113034632135 (Hartree) NormRD= 2.6497371773233 SCF= 2 Eeigen=-625.2369895035374 (Hartree) NormRD= 2.8879139177802 SCF= 3 Eeigen=-625.2396759171151 (Hartree) NormRD= 2.8853319937189 SCF= 4 Eeigen=-623.7470039984344 (Hartree) NormRD= 0.1154887836970 SCF= 5 Eeigen=-623.9217266985953 (Hartree) NormRD= 0.0044239747486 SCF= 6 Eeigen=-623.5885609517842 (Hartree) NormRD= 0.0002875075786 SCF= 7 Eeigen=-623.9720504207136 (Hartree) NormRD= 0.0002088599612 SCF= 8 Eeigen=-623.5262882814130 (Hartree) NormRD= 0.0002694853100 SCF= 9 Eeigen=-623.7533879139248 (Hartree) NormRD= 0.0000007991169 SCF= 10 Eeigen=-623.7649181374452 (Hartree) NormRD= 0.0000000432194 SCF= 11 Eeigen=-623.7655674744160 (Hartree) NormRD= 0.0000000162621 SCF= 12 Eeigen=-623.7655874110748 (Hartree) NormRD= 0.0000000026620 SCF= 13 Eeigen=-623.7656012424883 (Hartree) NormRD= 0.0000000002207 SCF= 14 Eeigen=-623.7656047810530 (Hartree) NormRD= 0.0000000000110 SCF= 15 Eeigen=-623.7656055902776 (Hartree) NormRD= 0.0000000000075 SCF= 16 Eeigen=-623.7656055964171 (Hartree) NormRD= 0.0000000000075 SCF= 17 Eeigen=-623.7656055996886 (Hartree) NormRD= 0.0000000000075 SCF= 18 Eeigen=-623.7656056029460 (Hartree) NormRD= 0.0000000000075 SCF= 19 Eeigen=-623.7656056062013 (Hartree) NormRD= 0.0000000000075 SCF= 20 Eeigen=-623.7656056094470 (Hartree) NormRD= 0.0000000000075 SCF= 21 Eeigen=-623.7656056126880 (Hartree) NormRD= 0.0000000000074 SCF= 22 Eeigen=-623.7656056159309 (Hartree) NormRD= 0.0000000000074 SCF= 23 Eeigen=-623.7656056191655 (Hartree) NormRD= 0.0000000000074 SCF= 24 Eeigen=-623.7656056223935 (Hartree) NormRD= 0.0000000000074 SCF= 25 Eeigen=-623.7656056256176 (Hartree) NormRD= 0.0000000000074 SCF= 26 Eeigen=-623.7656056288358 (Hartree) NormRD= 0.0000000000074 SCF= 27 Eeigen=-623.7656056320593 (Hartree) NormRD= 0.0000000000074 SCF= 28 Eeigen=-623.7656056352664 (Hartree) NormRD= 0.0000000000073 SCF= 29 Eeigen=-623.7656056384727 (Hartree) NormRD= 0.0000000000073 SCF= 30 Eeigen=-623.7656056416711 (Hartree) NormRD= 0.0000000000073 SCF= 31 Eeigen=-623.7656056448594 (Hartree) NormRD= 0.0000000000073 SCF= 32 Eeigen=-623.7656056480515 (Hartree) NormRD= 0.0000000000073 SCF= 33 Eeigen=-623.7656056512386 (Hartree) NormRD= 0.0000000000073 SCF= 34 Eeigen=-623.7656056544113 (Hartree) NormRD= 0.0000000000072 SCF= 35 Eeigen=-623.7656056575869 (Hartree) NormRD= 0.0000000000072 SCF= 36 Eeigen=-623.7656056607588 (Hartree) NormRD= 0.0000000000072 SCF= 37 Eeigen=-623.7656056639217 (Hartree) NormRD= 0.0000000000072 SCF= 38 Eeigen=-623.7656056670818 (Hartree) NormRD= 0.0000000000072 SCF= 39 Eeigen=-623.7656056702344 (Hartree) NormRD= 0.0000000000072 SCF= 40 Eeigen=-623.7656056733820 (Hartree) NormRD= 0.0000000000072 SCF= 41 Eeigen=-623.7656056765321 (Hartree) NormRD= 0.0000000000071 SCF= 42 Eeigen=-623.7656056796683 (Hartree) NormRD= 0.0000000000071 SCF= 43 Eeigen=-623.7656056827991 (Hartree) NormRD= 0.0000000000071 SCF= 44 Eeigen=-623.7656056859316 (Hartree) NormRD= 0.0000000000071 SCF= 45 Eeigen=-623.7656056890587 (Hartree) NormRD= 0.0000000000071 SCF= 46 Eeigen=-623.7656056921726 (Hartree) NormRD= 0.0000000000071 SCF= 47 Eeigen=-623.7656056952895 (Hartree) NormRD= 0.0000000000071 SCF= 48 Eeigen=-623.7656056983919 (Hartree) NormRD= 0.0000000000070 SCF= 49 Eeigen=-623.7656057014989 (Hartree) NormRD= 0.0000000000070 SCF= 50 Eeigen=-623.7656057046031 (Hartree) NormRD= 0.0000000000070 SCF= 51 Eeigen=-623.7656057076965 (Hartree) NormRD= 0.0000000000070 SCF= 52 Eeigen=-623.7656057107857 (Hartree) NormRD= 0.0000000000070 SCF= 53 Eeigen=-623.7656057138732 (Hartree) NormRD= 0.0000000000070 SCF= 54 Eeigen=-623.7656057169529 (Hartree) NormRD= 0.0000000000070 SCF= 55 Eeigen=-623.7656057200270 (Hartree) NormRD= 0.0000000000069 SCF= 56 Eeigen=-623.7656057230952 (Hartree) NormRD= 0.0000000000069 SCF= 57 Eeigen=-623.7656057261598 (Hartree) NormRD= 0.0000000000069 SCF= 58 Eeigen=-623.7656057292182 (Hartree) NormRD= 0.0000000000069 SCF= 59 Eeigen=-623.7656057322689 (Hartree) NormRD= 0.0000000000069 SCF= 60 Eeigen=-623.7656057353172 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -216.1274300203034 n= 2 l= 0 -24.6580105790529 n= 2 l= 1 -20.7513987154648 n= 3 l= 0 -2.8529247757576 n= 3 l= 1 -1.7995872426495 n= 3 l= 2 -0.2101724126047 n= 4 l= 0 -0.1711347929922 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -623.7656057353172 Ekin = 1061.6417808768217 EHart = 440.8720985798579 Exc = -48.4816756252389 Eec = -2504.4490617591027 Etot = Ekin + EHart + Exc + Eec Etot = -1050.4168579276620 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.85294686135920 l mu 0 1 -0.17675298173113 l mu 0 2 0.16594843904888 l mu 0 3 0.65003349202071 l mu 0 4 1.33699567720462 l mu 0 5 2.20967373862565 l mu 0 6 3.25678810032102 l mu 0 7 4.46811871408648 l mu 0 8 5.83538819618082 l mu 0 9 7.35420023312655 l mu 0 10 9.02514741094381 l mu 0 11 10.85305218411401 l mu 0 12 12.84399152666974 l mu 0 13 15.00196396553436 l mu 0 14 17.32747405605256 l mu 1 0 -1.79958723977379 l mu 1 1 -0.02881218383293 l mu 1 2 0.28358167524642 l mu 1 3 0.79910569977934 l mu 1 4 1.50950956226926 l mu 1 5 2.40494720750641 l mu 1 6 3.47713638176297 l mu 1 7 4.71967887047651 l mu 1 8 6.12847072421999 l mu 1 9 7.70251684467751 l mu 1 10 9.44271498538245 l mu 1 11 11.34972032095630 l mu 1 12 13.42273211294529 l mu 1 13 15.65986753796346 l mu 1 14 18.05935823448317 l mu 2 0 -0.21017339219064 l mu 2 1 0.15226862250783 l mu 2 2 0.51515970286529 l mu 2 3 1.07390346111518 l mu 2 4 1.81301083946308 l mu 2 5 2.73452203604689 l mu 2 6 3.83877503755646 l mu 2 7 5.12403409557643 l mu 2 8 6.58607572963930 l mu 2 9 8.21947252164698 l mu 2 10 10.01886476623537 l mu 2 11 11.98022860430794 l mu 2 12 14.10210341078542 l mu 2 13 16.38592322845042 l mu 2 14 18.83468923294055 l mu 3 0 0.28374195899618 l mu 3 1 0.68132031198863 l mu 3 2 1.23532144640193 l mu 3 3 1.93297901567094 l mu 3 4 2.78041745822955 l mu 3 5 3.78638191682369 l mu 3 6 4.95614535897049 l mu 3 7 6.29222170882430 l mu 3 8 7.79700063367770 l mu 3 9 9.47242071907843 l mu 3 10 11.31936299815791 l mu 3 11 13.33790879419813 l mu 3 12 15.52759536230400 l mu 3 13 17.88739378557106 l mu 3 14 20.41577485384713 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15