***************************************************** ***************************************************** 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 # # As_opt9.dat, As9a_1.pao # # # Asbcc_opt9.dat, As9b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 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 3.0 # 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 0.500 # 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 5 Blochl.projector.num 5 # 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 3.40 # 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 70 # 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 0.5 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 3000 # 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=-1673.7828349378638 (Hartree) NormRD=4306.8561547777717 SCF= 2 Eeigen=-1607.0756123145702 (Hartree) NormRD=4678.5197690836376 SCF= 3 Eeigen=-1607.2016845562011 (Hartree) NormRD=4669.2667983039746 SCF= 4 Eeigen=-1599.1984627085615 (Hartree) NormRD=1056.1083181720867 SCF= 5 Eeigen=-1437.1562871993710 (Hartree) NormRD=211.8321067396968 SCF= 6 Eeigen=-1373.8834091975762 (Hartree) NormRD= 73.1249201908794 SCF= 7 Eeigen=-1320.3357790192294 (Hartree) NormRD= 15.5392913099880 SCF= 8 Eeigen=-1319.3035397647091 (Hartree) NormRD= 3.7593828013893 SCF= 9 Eeigen=-1317.9974271631534 (Hartree) NormRD= 0.9037061477256 SCF= 10 Eeigen=-1317.6163343675262 (Hartree) NormRD= 0.2191925066726 SCF= 11 Eeigen=-1317.3969398167701 (Hartree) NormRD= 0.0532274161954 SCF= 12 Eeigen=-1317.3004209348803 (Hartree) NormRD= 0.0129735758518 SCF= 13 Eeigen=-1317.2509969397377 (Hartree) NormRD= 0.0031687379439 SCF= 14 Eeigen=-1317.2268556406877 (Hartree) NormRD= 0.0007756887290 SCF= 15 Eeigen=-1317.2147408929229 (Hartree) NormRD= 0.0001902096411 SCF= 16 Eeigen=-1317.2087169576801 (Hartree) NormRD= 0.0000467133941 SCF= 17 Eeigen=-1317.2057111937650 (Hartree) NormRD= 0.0000114867554 SCF= 18 Eeigen=-1317.2042157059470 (Hartree) NormRD= 0.0000028276374 SCF= 19 Eeigen=-1317.2034721776597 (Hartree) NormRD= 0.0000006967071 SCF= 20 Eeigen=-1317.2031032014761 (Hartree) NormRD= 0.0000001718007 SCF= 21 Eeigen=-1317.2029203775912 (Hartree) NormRD= 0.0000000423942 SCF= 22 Eeigen=-1317.2028299517453 (Hartree) NormRD= 0.0000000104680 SCF= 23 Eeigen=-1317.2027852999029 (Hartree) NormRD= 0.0000000025863 SCF= 24 Eeigen=-1317.2027633092509 (Hartree) NormRD= 0.0000000006394 SCF= 25 Eeigen=-1317.2027524886519 (Hartree) NormRD= 0.0000000001581 SCF= 26 Eeigen=-1317.2027490934477 (Hartree) NormRD= 0.0000000000728 SCF= 27 Eeigen=-1317.2027487316966 (Hartree) NormRD= 0.0000000000656 SCF= 28 Eeigen=-1317.2027487067019 (Hartree) NormRD= 0.0000000000651 SCF= 29 Eeigen=-1317.2027486999398 (Hartree) NormRD= 0.0000000000650 SCF= 30 Eeigen=-1317.2027486931829 (Hartree) NormRD= 0.0000000000649 SCF= 31 Eeigen=-1317.2027486864315 (Hartree) NormRD= 0.0000000000648 SCF= 32 Eeigen=-1317.2027486796953 (Hartree) NormRD= 0.0000000000646 SCF= 33 Eeigen=-1317.2027486729589 (Hartree) NormRD= 0.0000000000645 SCF= 34 Eeigen=-1317.2027486662328 (Hartree) NormRD= 0.0000000000644 SCF= 35 Eeigen=-1317.2027486595098 (Hartree) NormRD= 0.0000000000642 SCF= 36 Eeigen=-1317.2027486527959 (Hartree) NormRD= 0.0000000000641 SCF= 37 Eeigen=-1317.2027486460884 (Hartree) NormRD= 0.0000000000640 SCF= 38 Eeigen=-1317.2027486393993 (Hartree) NormRD= 0.0000000000638 SCF= 39 Eeigen=-1317.2027486327015 (Hartree) NormRD= 0.0000000000637 SCF= 40 Eeigen=-1317.2027486260120 (Hartree) NormRD= 0.0000000000636 SCF= 41 Eeigen=-1317.2027486193304 (Hartree) NormRD= 0.0000000000635 SCF= 42 Eeigen=-1317.2027486126653 (Hartree) NormRD= 0.0000000000633 SCF= 43 Eeigen=-1317.2027486060058 (Hartree) NormRD= 0.0000000000632 SCF= 44 Eeigen=-1317.2027485993483 (Hartree) NormRD= 0.0000000000631 SCF= 45 Eeigen=-1317.2027485926908 (Hartree) NormRD= 0.0000000000630 SCF= 46 Eeigen=-1317.2027485860551 (Hartree) NormRD= 0.0000000000628 SCF= 47 Eeigen=-1317.2027485794156 (Hartree) NormRD= 0.0000000000627 SCF= 48 Eeigen=-1317.2027485727895 (Hartree) NormRD= 0.0000000000626 SCF= 49 Eeigen=-1317.2027485661611 (Hartree) NormRD= 0.0000000000624 SCF= 50 Eeigen=-1317.2027485595427 (Hartree) NormRD= 0.0000000000623 SCF= 51 Eeigen=-1317.2027485529379 (Hartree) NormRD= 0.0000000000622 SCF= 52 Eeigen=-1317.2027485463325 (Hartree) NormRD= 0.0000000000621 SCF= 53 Eeigen=-1317.2027485397402 (Hartree) NormRD= 0.0000000000619 SCF= 54 Eeigen=-1317.2027485331460 (Hartree) NormRD= 0.0000000000618 SCF= 55 Eeigen=-1317.2027485265583 (Hartree) NormRD= 0.0000000000617 SCF= 56 Eeigen=-1317.2027485199849 (Hartree) NormRD= 0.0000000000616 SCF= 57 Eeigen=-1317.2027485134163 (Hartree) NormRD= 0.0000000000615 SCF= 58 Eeigen=-1317.2027485068415 (Hartree) NormRD= 0.0000000000613 SCF= 59 Eeigen=-1317.2027485002950 (Hartree) NormRD= 0.0000000000612 SCF= 60 Eeigen=-1317.2027484937357 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -430.3626834028776 n= 2 l= 0 -54.5967725749005 n= 2 l= 1 -47.8868269146784 n= 3 l= 0 -6.9860556241403 n= 3 l= 1 -4.9085548431143 n= 3 l= 2 -1.4911974824938 n= 4 l= 0 -0.5302921316782 n= 4 l= 1 -0.1889585516162 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1317.2027484937357 Ekin = 2306.6561400407354 EHart = 968.1560763171976 Exc = -83.8884297311301 Eec = -5451.4148439679311 Etot = Ekin + EHart + Exc + Eec Etot = -2260.4910573411280 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.53029384244609 l mu 0 1 -0.22570275944306 l mu 0 2 0.07990006463147 l mu 0 3 0.53058815379919 l mu 0 4 1.13541326337010 l mu 0 5 1.87542735089845 l mu 0 6 2.73152198251647 l mu 0 7 3.68618405998102 l mu 0 8 4.73727581631938 l mu 0 9 5.90585340269340 l mu 0 10 7.21427012168234 l mu 0 11 8.66660699569143 l mu 0 12 10.25474899995446 l mu 0 13 11.96931712362145 l mu 0 14 13.80516296944321 l mu 1 0 -0.18895558738492 l mu 1 1 -0.12866230135296 l mu 1 2 0.18316094973978 l mu 1 3 0.65224288156097 l mu 1 4 1.26444367984819 l mu 1 5 2.00106890184620 l mu 1 6 2.84994166634219 l mu 1 7 3.81291792590519 l mu 1 8 4.90575445447464 l mu 1 9 6.14223735046485 l mu 1 10 7.52416600682063 l mu 1 11 9.04495837786935 l mu 1 12 10.69571980550928 l mu 1 13 12.46928938830516 l mu 1 14 14.36283696267987 l mu 2 0 -1.49119810357926 l mu 2 1 -0.16291003851826 l mu 2 2 0.07807743652680 l mu 2 3 0.46513036024376 l mu 2 4 1.01208782572850 l mu 2 5 1.71440053830240 l mu 2 6 2.56637454255178 l mu 2 7 3.56157181648909 l mu 2 8 4.69254867709091 l mu 2 9 5.95126940871629 l mu 2 10 7.33117640156652 l mu 2 11 8.83063572563728 l mu 2 12 10.45479422406940 l mu 2 13 12.21242748381178 l mu 2 14 14.10989941324318 l mu 3 0 0.04122020361854 l mu 3 1 0.31403731388878 l mu 3 2 0.73154599985567 l mu 3 3 1.30006319065888 l mu 3 4 2.01745058657736 l mu 3 5 2.87977363601277 l mu 3 6 3.87908727764706 l mu 3 7 5.00348419723190 l mu 3 8 6.23878827123158 l mu 3 9 7.57511258228333 l mu 3 10 9.01675766407626 l mu 3 11 10.58150328419227 l mu 3 12 12.28471608990803 l mu 3 13 14.12951224413705 l mu 3 14 16.11139026169891 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15