***************************************************** ***************************************************** 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 2 # # K_opt.dat, K14a_1.pao # # # Kbcc_opt.dat, K14b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name K14.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile K14.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 19 max.occupied.N 4 total.electron 19.0 valence.electron 9.0 # # 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 6 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 20 # 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 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 14.0 # 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=-353.2759079506053 (Hartree) NormRD= 0.5393462693201 SCF= 2 Eeigen=-353.8081377153391 (Hartree) NormRD= 0.6515870838346 SCF= 3 Eeigen=-353.8083888759763 (Hartree) NormRD= 0.6508828916616 SCF= 4 Eeigen=-353.1710118849990 (Hartree) NormRD= 0.0240222225569 SCF= 5 Eeigen=-353.3115548769418 (Hartree) NormRD= 0.0009260479845 SCF= 6 Eeigen=-353.2422620399689 (Hartree) NormRD= 0.0000330155538 SCF= 7 Eeigen=-353.2717552120271 (Hartree) NormRD= 0.0000018580945 SCF= 8 Eeigen=-353.2591079676212 (Hartree) NormRD= 0.0000001211380 SCF= 9 Eeigen=-353.2646784892110 (Hartree) NormRD= 0.0000000196449 SCF= 10 Eeigen=-353.2622993150378 (Hartree) NormRD= 0.0000000031253 SCF= 11 Eeigen=-353.2633431608571 (Hartree) NormRD= 0.0000000006025 SCF= 12 Eeigen=-353.2628950057138 (Hartree) NormRD= 0.0000000001107 SCF= 13 Eeigen=-353.2630129185341 (Hartree) NormRD= 0.0000000000020 SCF= 14 Eeigen=-353.2630147178411 (Hartree) NormRD= 0.0000000000017 SCF= 15 Eeigen=-353.2630147483690 (Hartree) NormRD= 0.0000000000017 SCF= 16 Eeigen=-353.2630147788245 (Hartree) NormRD= 0.0000000000017 SCF= 17 Eeigen=-353.2630148092256 (Hartree) NormRD= 0.0000000000017 SCF= 18 Eeigen=-353.2630148395750 (Hartree) NormRD= 0.0000000000017 SCF= 19 Eeigen=-353.2630148698719 (Hartree) NormRD= 0.0000000000016 SCF= 20 Eeigen=-353.2630149001147 (Hartree) NormRD= 0.0000000000016 SCF= 21 Eeigen=-353.2630149303024 (Hartree) NormRD= 0.0000000000016 SCF= 22 Eeigen=-353.2630149604367 (Hartree) NormRD= 0.0000000000016 SCF= 23 Eeigen=-353.2630149905186 (Hartree) NormRD= 0.0000000000016 SCF= 24 Eeigen=-353.2630150205469 (Hartree) NormRD= 0.0000000000016 SCF= 25 Eeigen=-353.2630150505214 (Hartree) NormRD= 0.0000000000016 SCF= 26 Eeigen=-353.2630150804429 (Hartree) NormRD= 0.0000000000016 SCF= 27 Eeigen=-353.2630151103111 (Hartree) NormRD= 0.0000000000016 SCF= 28 Eeigen=-353.2630151401265 (Hartree) NormRD= 0.0000000000016 SCF= 29 Eeigen=-353.2630151698893 (Hartree) NormRD= 0.0000000000016 SCF= 30 Eeigen=-353.2630151995978 (Hartree) NormRD= 0.0000000000016 SCF= 31 Eeigen=-353.2630152292540 (Hartree) NormRD= 0.0000000000016 SCF= 32 Eeigen=-353.2630152588578 (Hartree) NormRD= 0.0000000000016 SCF= 33 Eeigen=-353.2630152884065 (Hartree) NormRD= 0.0000000000016 SCF= 34 Eeigen=-353.2630153179050 (Hartree) NormRD= 0.0000000000016 SCF= 35 Eeigen=-353.2630153473513 (Hartree) NormRD= 0.0000000000016 SCF= 36 Eeigen=-353.2630153767456 (Hartree) NormRD= 0.0000000000015 SCF= 37 Eeigen=-353.2630154060868 (Hartree) NormRD= 0.0000000000015 SCF= 38 Eeigen=-353.2630154353764 (Hartree) NormRD= 0.0000000000015 SCF= 39 Eeigen=-353.2630154646146 (Hartree) NormRD= 0.0000000000015 SCF= 40 Eeigen=-353.2630154937979 (Hartree) NormRD= 0.0000000000015 SCF= 41 Eeigen=-353.2630155229347 (Hartree) NormRD= 0.0000000000015 SCF= 42 Eeigen=-353.2630155520160 (Hartree) NormRD= 0.0000000000015 SCF= 43 Eeigen=-353.2630155810471 (Hartree) NormRD= 0.0000000000015 SCF= 44 Eeigen=-353.2630156100228 (Hartree) NormRD= 0.0000000000015 SCF= 45 Eeigen=-353.2630156389506 (Hartree) NormRD= 0.0000000000015 SCF= 46 Eeigen=-353.2630156678257 (Hartree) NormRD= 0.0000000000015 SCF= 47 Eeigen=-353.2630156966503 (Hartree) NormRD= 0.0000000000015 SCF= 48 Eeigen=-353.2630157254239 (Hartree) NormRD= 0.0000000000015 SCF= 49 Eeigen=-353.2630157541441 (Hartree) NormRD= 0.0000000000015 SCF= 50 Eeigen=-353.2630157828150 (Hartree) NormRD= 0.0000000000015 SCF= 51 Eeigen=-353.2630158114385 (Hartree) NormRD= 0.0000000000015 SCF= 52 Eeigen=-353.2630158400070 (Hartree) NormRD= 0.0000000000015 SCF= 53 Eeigen=-353.2630158685237 (Hartree) NormRD= 0.0000000000015 SCF= 54 Eeigen=-353.2630158969914 (Hartree) NormRD= 0.0000000000015 SCF= 55 Eeigen=-353.2630159254083 (Hartree) NormRD= 0.0000000000014 SCF= 56 Eeigen=-353.2630159537737 (Hartree) NormRD= 0.0000000000014 SCF= 57 Eeigen=-353.2630159820884 (Hartree) NormRD= 0.0000000000014 SCF= 58 Eeigen=-353.2630160103535 (Hartree) NormRD= 0.0000000000014 SCF= 59 Eeigen=-353.2630160385687 (Hartree) NormRD= 0.0000000000014 SCF= 60 Eeigen=-353.2630160667363 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -129.3694695810534 n= 2 l= 0 -12.9800522176922 n= 2 l= 1 -10.2910902358194 n= 3 l= 0 -1.2968231064836 n= 3 l= 1 -0.6899365138939 n= 4 l= 0 -0.0841657579976 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -353.2630160667363 Ekin = 605.7277190773053 EHart = 258.4756475149234 Exc = -33.3411356649501 Eec = -1432.8887568625469 Etot = Ekin + EHart + Exc + Eec Etot = -602.0265259352682 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.29684011239091 l mu 0 1 -0.08454867655959 l mu 0 2 0.03366703666805 l mu 0 3 0.18120028679216 l mu 0 4 0.39278007407161 l mu 0 5 0.66776246965458 l mu 0 6 1.00243977785369 l mu 0 7 1.39416703198357 l mu 0 8 1.84145650591277 l mu 0 9 2.34358452228933 l mu 0 10 2.90005759895416 l mu 0 11 3.50979667877169 l mu 0 12 4.17120718583203 l mu 0 13 4.88295919801109 l mu 0 14 5.64419257040478 l mu 1 0 -0.68994007088490 l mu 1 1 -0.02583832306739 l mu 1 2 0.07625754322064 l mu 1 3 0.23758244087038 l mu 1 4 0.45772360726755 l mu 1 5 0.73795898184266 l mu 1 6 1.07683874090646 l mu 1 7 1.47187748390609 l mu 1 8 1.92127892184625 l mu 1 9 2.42425281862285 l mu 1 10 2.98080933158121 l mu 1 11 3.59076603721180 l mu 1 12 4.25336208603093 l mu 1 13 4.96802624126724 l mu 1 14 5.73483001974376 l mu 2 0 0.01475007954421 l mu 2 1 0.08112282451689 l mu 2 2 0.19108922625020 l mu 2 3 0.36386766638911 l mu 2 4 0.59662211496515 l mu 2 5 0.88223210542237 l mu 2 6 1.22198779481606 l mu 2 7 1.61676696940265 l mu 2 8 2.06561078516621 l mu 2 9 2.56755272648103 l mu 2 10 3.12287136993206 l mu 2 11 3.73240509851211 l mu 2 12 4.39621350287359 l mu 2 13 5.11384013228712 l mu 2 14 5.88521243811493 l mu 3 0 0.08174888862951 l mu 3 1 0.21134177130476 l mu 3 2 0.39692356061791 l mu 3 3 0.63216921443378 l mu 3 4 0.91232593428949 l mu 3 5 1.24153016615545 l mu 3 6 1.62182912855461 l mu 3 7 2.05255430797883 l mu 3 8 2.53391747133282 l mu 3 9 3.06750050096999 l mu 3 10 3.65410634718666 l mu 3 11 4.29317081016917 l mu 3 12 4.98440435922585 l mu 3 13 5.72829052352341 l mu 3 14 6.52513893040349 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15