***************************************************** ***************************************************** 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 # # Sr_opt10.dat, Sr10a_1.pao # # # Srfcc_opt10.dat, Sr10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Sr10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sr10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 38 max.occupied.N 5 total.electron 38.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 4 # default=6 scf.criterion 1.0e-13 # 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 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.25 # default=1.0 pcc.ratio.origin 10.0 # 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 30000.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2462.8312748682574 (Hartree) NormRD=8900.8651650374813 SCF= 2 Eeigen=-2220.5231756997473 (Hartree) NormRD=8484.3249341574992 SCF= 3 Eeigen=-2215.0696523975848 (Hartree) NormRD=8103.7953016875699 SCF= 4 Eeigen=-2184.9736382776041 (Hartree) NormRD=2022.1089280319802 SCF= 5 Eeigen=-1943.2153817186795 (Hartree) NormRD=282.7356737246633 SCF= 6 Eeigen=-1886.6020567731161 (Hartree) NormRD= 40.2963291549267 SCF= 7 Eeigen=-1889.6470531763741 (Hartree) NormRD= 5.8912975810542 SCF= 8 Eeigen=-1887.6878461301103 (Hartree) NormRD= 0.8816000012718 SCF= 9 Eeigen=-1887.4993956813857 (Hartree) NormRD= 0.1340447971790 SCF= 10 Eeigen=-1887.3827218390804 (Hartree) NormRD= 0.0205573045767 SCF= 11 Eeigen=-1887.3654852634745 (Hartree) NormRD= 0.0031733664590 SCF= 12 Eeigen=-1887.3638257699076 (Hartree) NormRD= 0.0004913773421 SCF= 13 Eeigen=-1887.3668141259559 (Hartree) NormRD= 0.0000762313185 SCF= 14 Eeigen=-1887.3694936792263 (Hartree) NormRD= 0.0000118343423 SCF= 15 Eeigen=-1887.3712884312570 (Hartree) NormRD= 0.0000018376403 SCF= 16 Eeigen=-1887.3723381189434 (Hartree) NormRD= 0.0000002853593 SCF= 17 Eeigen=-1887.3729138681726 (Hartree) NormRD= 0.0000000443205 SCF= 18 Eeigen=-1887.3732170109020 (Hartree) NormRD= 0.0000000068877 SCF= 19 Eeigen=-1887.3733724828114 (Hartree) NormRD= 0.0000000010718 SCF= 20 Eeigen=-1887.3734507831596 (Hartree) NormRD= 0.0000000001672 SCF= 21 Eeigen=-1887.3734897094080 (Hartree) NormRD= 0.0000000000262 SCF= 22 Eeigen=-1887.3734929126972 (Hartree) NormRD= 0.0000000000212 SCF= 23 Eeigen=-1887.3734929894129 (Hartree) NormRD= 0.0000000000211 SCF= 24 Eeigen=-1887.3734930185465 (Hartree) NormRD= 0.0000000000210 SCF= 25 Eeigen=-1887.3734930476642 (Hartree) NormRD= 0.0000000000210 SCF= 26 Eeigen=-1887.3734930767516 (Hartree) NormRD= 0.0000000000209 SCF= 27 Eeigen=-1887.3734931058109 (Hartree) NormRD= 0.0000000000209 SCF= 28 Eeigen=-1887.3734931348413 (Hartree) NormRD= 0.0000000000208 SCF= 29 Eeigen=-1887.3734931638569 (Hartree) NormRD= 0.0000000000208 SCF= 30 Eeigen=-1887.3734931928500 (Hartree) NormRD= 0.0000000000208 SCF= 31 Eeigen=-1887.3734932218188 (Hartree) NormRD= 0.0000000000207 SCF= 32 Eeigen=-1887.3734932507521 (Hartree) NormRD= 0.0000000000207 SCF= 33 Eeigen=-1887.3734932796622 (Hartree) NormRD= 0.0000000000206 SCF= 34 Eeigen=-1887.3734933085505 (Hartree) NormRD= 0.0000000000206 SCF= 35 Eeigen=-1887.3734933374171 (Hartree) NormRD= 0.0000000000206 SCF= 36 Eeigen=-1887.3734933662636 (Hartree) NormRD= 0.0000000000205 SCF= 37 Eeigen=-1887.3734933950839 (Hartree) NormRD= 0.0000000000205 SCF= 38 Eeigen=-1887.3734934238721 (Hartree) NormRD= 0.0000000000204 SCF= 39 Eeigen=-1887.3734934526351 (Hartree) NormRD= 0.0000000000204 SCF= 40 Eeigen=-1887.3734934813879 (Hartree) NormRD= 0.0000000000203 SCF= 41 Eeigen=-1887.3734935100974 (Hartree) NormRD= 0.0000000000203 SCF= 42 Eeigen=-1887.3734935387956 (Hartree) NormRD= 0.0000000000203 SCF= 43 Eeigen=-1887.3734935674581 (Hartree) NormRD= 0.0000000000202 SCF= 44 Eeigen=-1887.3734935961170 (Hartree) NormRD= 0.0000000000202 SCF= 45 Eeigen=-1887.3734936247331 (Hartree) NormRD= 0.0000000000201 SCF= 46 Eeigen=-1887.3734936533274 (Hartree) NormRD= 0.0000000000201 SCF= 47 Eeigen=-1887.3734936819023 (Hartree) NormRD= 0.0000000000201 SCF= 48 Eeigen=-1887.3734937104477 (Hartree) NormRD= 0.0000000000200 SCF= 49 Eeigen=-1887.3734937389684 (Hartree) NormRD= 0.0000000000200 SCF= 50 Eeigen=-1887.3734937674735 (Hartree) NormRD= 0.0000000000199 SCF= 51 Eeigen=-1887.3734937959464 (Hartree) NormRD= 0.0000000000199 SCF= 52 Eeigen=-1887.3734938243949 (Hartree) NormRD= 0.0000000000199 SCF= 53 Eeigen=-1887.3734938528180 (Hartree) NormRD= 0.0000000000198 SCF= 54 Eeigen=-1887.3734938812270 (Hartree) NormRD= 0.0000000000198 SCF= 55 Eeigen=-1887.3734939096112 (Hartree) NormRD= 0.0000000000197 SCF= 56 Eeigen=-1887.3734939379726 (Hartree) NormRD= 0.0000000000197 SCF= 57 Eeigen=-1887.3734939663086 (Hartree) NormRD= 0.0000000000197 SCF= 58 Eeigen=-1887.3734939946130 (Hartree) NormRD= 0.0000000000196 SCF= 59 Eeigen=-1887.3734940228901 (Hartree) NormRD= 0.0000000000196 SCF= 60 Eeigen=-1887.3734940511433 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -585.1696772777877 n= 2 l= 0 -79.2320590579437 n= 2 l= 1 -70.4217963882535 n= 3 l= 0 -12.2469651063054 n= 3 l= 1 -9.4001501503104 n= 3 l= 2 -4.6938257523284 n= 4 l= 0 -1.4926718253979 n= 4 l= 1 -0.8293502506093 n= 5 l= 0 -0.1223546289753 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1887.3734940511433 Ekin = 3266.4917089232035 EHart = 1322.8936390576519 Exc = -104.7539900130333 Eec = -7663.6833218373704 Etot = Ekin + EHart + Exc + Eec Etot = -3179.0519638695482 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.49268657924000 l mu 0 1 -0.12360086462092 l mu 0 2 -0.10127505184305 l mu 0 3 0.20410421001499 l mu 0 4 0.65101299481111 l mu 0 5 1.22298456279582 l mu 0 6 1.91180660669465 l mu 0 7 2.70948048767576 l mu 0 8 3.60964919763988 l mu 0 9 4.60612168352796 l mu 0 10 5.69287566105821 l mu 0 11 6.86763967288394 l mu 0 12 8.13400214387826 l mu 0 13 9.49853629634516 l mu 0 14 10.96667185726189 l mu 1 0 -0.82935765331008 l mu 1 1 -0.28818678480461 l mu 1 2 -0.02323143721565 l mu 1 3 0.30468379232076 l mu 1 4 0.76885118539693 l mu 1 5 1.35596184414620 l mu 1 6 2.05961471809623 l mu 1 7 2.87385297180474 l mu 1 8 3.79457190470560 l mu 1 9 4.81933155633967 l mu 1 10 5.94571563813874 l mu 1 11 7.17200024643945 l mu 1 12 8.49828634311545 l mu 1 13 9.92572394729749 l mu 1 14 11.45525312436095 l mu 2 0 -0.52025135306934 l mu 2 1 -0.10924683587842 l mu 2 2 0.13648620771877 l mu 2 3 0.50867057360267 l mu 2 4 0.99714596569303 l mu 2 5 1.59783279849556 l mu 2 6 2.30758420478225 l mu 2 7 3.12381344082775 l mu 2 8 4.04507533309236 l mu 2 9 5.07307334190586 l mu 2 10 6.20986524399341 l mu 2 11 7.45588234042148 l mu 2 12 8.81062469734891 l mu 2 13 10.27303992631270 l mu 2 14 11.84126377176792 l mu 3 0 -0.03820395601441 l mu 3 1 0.15171066889856 l mu 3 2 0.43258141993830 l mu 3 3 0.82109871012438 l mu 3 4 1.32406371713823 l mu 3 5 1.93800262489031 l mu 3 6 2.66304278928075 l mu 3 7 3.50138393102622 l mu 3 8 4.45261717516772 l mu 3 9 5.51570682742958 l mu 3 10 6.69028405601921 l mu 3 11 7.97509109456872 l mu 3 12 9.36790128077303 l mu 3 13 10.86682355642191 l mu 3 14 12.47068846449353 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15