***************************************************** ***************************************************** 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 # # V_opt.dat, V8a_1.pao # # # Vbcc_opt.dat, V8b_1.pao # # # V2_opt.dat, V8c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name V8.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile V8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 23 max.occupied.N 4 total.electron 23.0 valence.electron 13.0 # # 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 0.600 # 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=-568.4314593386894 (Hartree) NormRD= 2.0521071182975 SCF= 2 Eeigen=-568.8080487198157 (Hartree) NormRD= 2.2513423563832 SCF= 3 Eeigen=-568.8036649079554 (Hartree) NormRD= 2.2490806365803 SCF= 4 Eeigen=-563.9160820299210 (Hartree) NormRD= 0.3486162667416 SCF= 5 Eeigen=-565.5211956369913 (Hartree) NormRD= 0.0571483548055 SCF= 6 Eeigen=-564.4619738039705 (Hartree) NormRD= 0.0083966575720 SCF= 7 Eeigen=-564.9268778420304 (Hartree) NormRD= 0.0014543236765 SCF= 8 Eeigen=-564.6668509316929 (Hartree) NormRD= 0.0002162826578 SCF= 9 Eeigen=-564.7935711269986 (Hartree) NormRD= 0.0000410951296 SCF= 10 Eeigen=-564.7269886518045 (Hartree) NormRD= 0.0000064287150 SCF= 11 Eeigen=-564.7606720344760 (Hartree) NormRD= 0.0000013887077 SCF= 12 Eeigen=-564.7433646558849 (Hartree) NormRD= 0.0000002433759 SCF= 13 Eeigen=-564.7522352616211 (Hartree) NormRD= 0.0000000595854 SCF= 14 Eeigen=-564.7477113027288 (Hartree) NormRD= 0.0000000120777 SCF= 15 Eeigen=-564.7500394575263 (Hartree) NormRD= 0.0000000031768 SCF= 16 Eeigen=-564.7488545172749 (Hartree) NormRD= 0.0000000007231 SCF= 17 Eeigen=-564.7494648037762 (Hartree) NormRD= 0.0000000001941 SCF= 18 Eeigen=-564.7492402128456 (Hartree) NormRD= 0.0000000000049 SCF= 19 Eeigen=-564.7492443705457 (Hartree) NormRD= 0.0000000000038 SCF= 20 Eeigen=-564.7492444096076 (Hartree) NormRD= 0.0000000000038 SCF= 21 Eeigen=-564.7492444485331 (Hartree) NormRD= 0.0000000000038 SCF= 22 Eeigen=-564.7492444873652 (Hartree) NormRD= 0.0000000000038 SCF= 23 Eeigen=-564.7492445261065 (Hartree) NormRD= 0.0000000000038 SCF= 24 Eeigen=-564.7492445647512 (Hartree) NormRD= 0.0000000000038 SCF= 25 Eeigen=-564.7492446032999 (Hartree) NormRD= 0.0000000000037 SCF= 26 Eeigen=-564.7492446417544 (Hartree) NormRD= 0.0000000000037 SCF= 27 Eeigen=-564.7492446801118 (Hartree) NormRD= 0.0000000000037 SCF= 28 Eeigen=-564.7492447183760 (Hartree) NormRD= 0.0000000000037 SCF= 29 Eeigen=-564.7492447565317 (Hartree) NormRD= 0.0000000000037 SCF= 30 Eeigen=-564.7492447946049 (Hartree) NormRD= 0.0000000000037 SCF= 31 Eeigen=-564.7492448325737 (Hartree) NormRD= 0.0000000000037 SCF= 32 Eeigen=-564.7492448704591 (Hartree) NormRD= 0.0000000000037 SCF= 33 Eeigen=-564.7492449082472 (Hartree) NormRD= 0.0000000000037 SCF= 34 Eeigen=-564.7492449459377 (Hartree) NormRD= 0.0000000000037 SCF= 35 Eeigen=-564.7492449835363 (Hartree) NormRD= 0.0000000000036 SCF= 36 Eeigen=-564.7492450210393 (Hartree) NormRD= 0.0000000000036 SCF= 37 Eeigen=-564.7492450584566 (Hartree) NormRD= 0.0000000000036 SCF= 38 Eeigen=-564.7492450957741 (Hartree) NormRD= 0.0000000000036 SCF= 39 Eeigen=-564.7492451330024 (Hartree) NormRD= 0.0000000000036 SCF= 40 Eeigen=-564.7492451701370 (Hartree) NormRD= 0.0000000000036 SCF= 41 Eeigen=-564.7492452071751 (Hartree) NormRD= 0.0000000000036 SCF= 42 Eeigen=-564.7492452441267 (Hartree) NormRD= 0.0000000000036 SCF= 43 Eeigen=-564.7492452809814 (Hartree) NormRD= 0.0000000000036 SCF= 44 Eeigen=-564.7492453177454 (Hartree) NormRD= 0.0000000000036 SCF= 45 Eeigen=-564.7492453544276 (Hartree) NormRD= 0.0000000000036 SCF= 46 Eeigen=-564.7492453910186 (Hartree) NormRD= 0.0000000000035 SCF= 47 Eeigen=-564.7492454275068 (Hartree) NormRD= 0.0000000000035 SCF= 48 Eeigen=-564.7492454639097 (Hartree) NormRD= 0.0000000000035 SCF= 49 Eeigen=-564.7492455002175 (Hartree) NormRD= 0.0000000000035 SCF= 50 Eeigen=-564.7492455364438 (Hartree) NormRD= 0.0000000000035 SCF= 51 Eeigen=-564.7492455725807 (Hartree) NormRD= 0.0000000000035 SCF= 52 Eeigen=-564.7492456086178 (Hartree) NormRD= 0.0000000000035 SCF= 53 Eeigen=-564.7492456445686 (Hartree) NormRD= 0.0000000000035 SCF= 54 Eeigen=-564.7492456804359 (Hartree) NormRD= 0.0000000000035 SCF= 55 Eeigen=-564.7492457162117 (Hartree) NormRD= 0.0000000000035 SCF= 56 Eeigen=-564.7492457518999 (Hartree) NormRD= 0.0000000000035 SCF= 57 Eeigen=-564.7492457875021 (Hartree) NormRD= 0.0000000000034 SCF= 58 Eeigen=-564.7492458230115 (Hartree) NormRD= 0.0000000000034 SCF= 59 Eeigen=-564.7492458584267 (Hartree) NormRD= 0.0000000000034 SCF= 60 Eeigen=-564.7492458937630 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -197.0222085999550 n= 2 l= 0 -22.1225475618654 n= 2 l= 1 -18.4732169675889 n= 3 l= 0 -2.5667502421596 n= 3 l= 1 -1.6052018446177 n= 3 l= 2 -0.1775549056606 n= 4 l= 0 -0.1615277477909 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -564.7492458937630 Ekin = 958.1619909747249 EHart = 397.3714680434678 Exc = -45.1380572902079 Eec = -2259.2965534398181 Etot = Ekin + EHart + Exc + Eec Etot = -948.9011517118334 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.56677657634508 l mu 0 1 -0.16518131691599 l mu 0 2 0.17728555427374 l mu 0 3 0.67072162936608 l mu 0 4 1.36832468289991 l mu 0 5 2.25230199645644 l mu 0 6 3.31165024370075 l mu 0 7 4.53571699281198 l mu 0 8 5.91538266515225 l mu 0 9 7.44474163158674 l mu 0 10 9.12256128598726 l mu 0 11 10.95284391954311 l mu 0 12 12.94269568463910 l mu 0 13 15.09812026421937 l mu 0 14 17.42123594877819 l mu 1 0 -1.60520244571323 l mu 1 1 -0.02839559652738 l mu 1 2 0.29091630521632 l mu 1 3 0.81223514340377 l mu 1 4 1.52806302222003 l mu 1 5 2.42777147627390 l mu 1 6 3.50378996514303 l mu 1 7 4.75005766936792 l mu 1 8 6.16273410705798 l mu 1 9 7.74081080093864 l mu 1 10 9.48468798012883 l mu 1 11 11.39445486402211 l mu 1 12 13.46925344759826 l mu 1 13 15.70765556413316 l mu 1 14 18.10837166244120 l mu 2 0 -0.17755503754582 l mu 2 1 0.15232391945927 l mu 2 2 0.52020487473175 l mu 2 3 1.08292489623312 l mu 2 4 1.82450749013377 l mu 2 5 2.74745729534725 l mu 2 6 3.85272760140094 l mu 2 7 5.13879614000003 l mu 2 8 6.60151336145895 l mu 2 9 8.23583886236200 l mu 2 10 10.03685162698597 l mu 2 11 12.00063355092679 l mu 2 12 14.12542439736311 l mu 2 13 16.41217658742382 l mu 2 14 18.86348325461107 l mu 3 0 0.27795450769731 l mu 3 1 0.67229016689600 l mu 3 2 1.22368445832678 l mu 3 3 1.91764494129874 l mu 3 4 2.76339769032783 l mu 3 5 3.77028795557036 l mu 3 6 4.94223316211731 l mu 3 7 6.28090205186532 l mu 3 8 7.78853677119932 l mu 3 9 9.46670837313247 l mu 3 10 11.31591846033670 l mu 3 11 13.33622159490205 l mu 3 12 15.52730045411991 l mu 3 13 17.88820995380263 l mu 3 14 20.41747578586588 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15