***************************************************** ***************************************************** 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 # # Y_opt.dat, Y10.0opt1.pao # # # YO_opt.dat, a part of Y10.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Y10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Y10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 39 max.occupied.N 5 total.electron 39.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 7 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # 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 0.1 # 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 10.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2659.0325283690149 (Hartree) NormRD=10006.8573033917528 SCF= 2 Eeigen=-2357.3372858257030 (Hartree) NormRD=9472.4966592456403 SCF= 3 Eeigen=-2352.9251184843515 (Hartree) NormRD=9102.8417651549498 SCF= 4 Eeigen=-2331.5195225420034 (Hartree) NormRD=2217.0774940257274 SCF= 5 Eeigen=-2069.0379160757275 (Hartree) NormRD=311.5308116322268 SCF= 6 Eeigen=-2018.4676952402867 (Hartree) NormRD= 44.9235729019261 SCF= 7 Eeigen=-2019.2008775998088 (Hartree) NormRD= 6.6150017126484 SCF= 8 Eeigen=-2017.6905743214315 (Hartree) NormRD= 0.9934227352844 SCF= 9 Eeigen=-2017.5972482181808 (Hartree) NormRD= 0.1514642754547 SCF= 10 Eeigen=-2017.4929037119839 (Hartree) NormRD= 0.0232824024980 SCF= 11 Eeigen=-2017.4704157184417 (Hartree) NormRD= 0.0036022462328 SCF= 12 Eeigen=-2017.4602026959456 (Hartree) NormRD= 0.0005589970578 SCF= 13 Eeigen=-2017.4577749938721 (Hartree) NormRD= 0.0000869206779 SCF= 14 Eeigen=-2017.4572024934864 (Hartree) NormRD= 0.0000135236432 SCF= 15 Eeigen=-2017.4572615741909 (Hartree) NormRD= 0.0000021045411 SCF= 16 Eeigen=-2017.4574071935992 (Hartree) NormRD= 0.0000003274435 SCF= 17 Eeigen=-2017.4575274201295 (Hartree) NormRD= 0.0000000509373 SCF= 18 Eeigen=-2017.4576041677894 (Hartree) NormRD= 0.0000000079231 SCF= 19 Eeigen=-2017.4576484883164 (Hartree) NormRD= 0.0000000012327 SCF= 20 Eeigen=-2017.4576725763820 (Hartree) NormRD= 0.0000000001919 SCF= 21 Eeigen=-2017.4576851907200 (Hartree) NormRD= 0.0000000000299 SCF= 22 Eeigen=-2017.4576864257986 (Hartree) NormRD= 0.0000000000234 SCF= 23 Eeigen=-2017.4576864592245 (Hartree) NormRD= 0.0000000000232 SCF= 24 Eeigen=-2017.4576864688997 (Hartree) NormRD= 0.0000000000232 SCF= 25 Eeigen=-2017.4576864785570 (Hartree) NormRD= 0.0000000000231 SCF= 26 Eeigen=-2017.4576864882185 (Hartree) NormRD= 0.0000000000231 SCF= 27 Eeigen=-2017.4576864978574 (Hartree) NormRD= 0.0000000000230 SCF= 28 Eeigen=-2017.4576865074991 (Hartree) NormRD= 0.0000000000230 SCF= 29 Eeigen=-2017.4576865171341 (Hartree) NormRD= 0.0000000000229 SCF= 30 Eeigen=-2017.4576865267582 (Hartree) NormRD= 0.0000000000229 SCF= 31 Eeigen=-2017.4576865363679 (Hartree) NormRD= 0.0000000000228 SCF= 32 Eeigen=-2017.4576865459715 (Hartree) NormRD= 0.0000000000228 SCF= 33 Eeigen=-2017.4576865555789 (Hartree) NormRD= 0.0000000000227 SCF= 34 Eeigen=-2017.4576865651632 (Hartree) NormRD= 0.0000000000227 SCF= 35 Eeigen=-2017.4576865747490 (Hartree) NormRD= 0.0000000000227 SCF= 36 Eeigen=-2017.4576865843273 (Hartree) NormRD= 0.0000000000226 SCF= 37 Eeigen=-2017.4576865938991 (Hartree) NormRD= 0.0000000000226 SCF= 38 Eeigen=-2017.4576866034529 (Hartree) NormRD= 0.0000000000225 SCF= 39 Eeigen=-2017.4576866130076 (Hartree) NormRD= 0.0000000000225 SCF= 40 Eeigen=-2017.4576866225536 (Hartree) NormRD= 0.0000000000224 SCF= 41 Eeigen=-2017.4576866320890 (Hartree) NormRD= 0.0000000000224 SCF= 42 Eeigen=-2017.4576866416087 (Hartree) NormRD= 0.0000000000223 SCF= 43 Eeigen=-2017.4576866511281 (Hartree) NormRD= 0.0000000000223 SCF= 44 Eeigen=-2017.4576866606394 (Hartree) NormRD= 0.0000000000222 SCF= 45 Eeigen=-2017.4576866701432 (Hartree) NormRD= 0.0000000000222 SCF= 46 Eeigen=-2017.4576866796306 (Hartree) NormRD= 0.0000000000222 SCF= 47 Eeigen=-2017.4576866891186 (Hartree) NormRD= 0.0000000000221 SCF= 48 Eeigen=-2017.4576866985988 (Hartree) NormRD= 0.0000000000221 SCF= 49 Eeigen=-2017.4576867080680 (Hartree) NormRD= 0.0000000000220 SCF= 50 Eeigen=-2017.4576867175329 (Hartree) NormRD= 0.0000000000220 SCF= 51 Eeigen=-2017.4576867270005 (Hartree) NormRD= 0.0000000000219 SCF= 52 Eeigen=-2017.4576867364492 (Hartree) NormRD= 0.0000000000219 SCF= 53 Eeigen=-2017.4576867458738 (Hartree) NormRD= 0.0000000000218 SCF= 54 Eeigen=-2017.4576867553094 (Hartree) NormRD= 0.0000000000218 SCF= 55 Eeigen=-2017.4576867647356 (Hartree) NormRD= 0.0000000000218 SCF= 56 Eeigen=-2017.4576867741639 (Hartree) NormRD= 0.0000000000217 SCF= 57 Eeigen=-2017.4576867835688 (Hartree) NormRD= 0.0000000000217 SCF= 58 Eeigen=-2017.4576867929666 (Hartree) NormRD= 0.0000000000216 SCF= 59 Eeigen=-2017.4576868023544 (Hartree) NormRD= 0.0000000000216 SCF= 60 Eeigen=-2017.4576868117374 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -619.2664099827678 n= 2 l= 0 -84.8613680594364 n= 2 l= 1 -75.5798712620599 n= 3 l= 0 -13.5408813089677 n= 3 l= 1 -10.5248554879825 n= 3 l= 2 -5.5485808783982 n= 4 l= 0 -1.7558035609866 n= 4 l= 1 -1.0193112805696 n= 4 l= 2 -0.0869702920688 n= 5 l= 0 -0.1458768638491 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2017.4576868117374 Ekin = 3481.0121617633326 EHart = 1399.6986025365347 Exc = -109.9986875831395 Eec = -8155.2340638513870 Etot = Ekin + EHart + Exc + Eec Etot = -3384.5219871346590 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.75581360256856 l mu 0 1 -0.14954047170078 l mu 0 2 0.09086741009915 l mu 0 3 0.40530890097717 l mu 0 4 0.85210431960127 l mu 0 5 1.41909558864309 l mu 0 6 2.09736580248050 l mu 0 7 2.87864380878077 l mu 0 8 3.75556070772453 l mu 0 9 4.72438325110135 l mu 0 10 5.78622423619277 l mu 0 11 6.94610513585729 l mu 0 12 8.20972266906855 l mu 0 13 9.58007298614993 l mu 0 14 11.05662581025341 l mu 1 0 -1.01932099413414 l mu 1 1 -0.04205002075932 l mu 1 2 0.17404311414695 l mu 1 3 0.51746838161764 l mu 1 4 0.98597792829933 l mu 1 5 1.57446490821527 l mu 1 6 2.27730351089570 l mu 1 7 3.09007826976852 l mu 1 8 4.00841944624930 l mu 1 9 5.02919460449874 l mu 1 10 6.15076901629266 l mu 1 11 7.37260804620081 l mu 1 12 8.69511508954914 l mu 1 13 10.11944280199994 l mu 1 14 11.64676353080002 l mu 2 0 -0.08696168064453 l mu 2 1 0.10346992815867 l mu 2 2 0.35781284270960 l mu 2 3 0.74152981579573 l mu 2 4 1.23966874432574 l mu 2 5 1.84882444015172 l mu 2 6 2.56672293018994 l mu 2 7 3.39221315665869 l mu 2 8 4.32410884452469 l mu 2 9 5.36162243992812 l mu 2 10 6.50511560495554 l mu 2 11 7.75530198505445 l mu 2 12 9.11225748786762 l mu 2 13 10.57533911484841 l mu 2 14 12.14355969538148 l mu 3 0 0.15597570667474 l mu 3 1 0.38508521861131 l mu 3 2 0.70704449335205 l mu 3 3 1.11016073675654 l mu 3 4 1.61452727363562 l mu 3 5 2.22907521931062 l mu 3 6 2.95426666449702 l mu 3 7 3.79072287348137 l mu 3 8 4.73996356023341 l mu 3 9 5.80197431655847 l mu 3 10 6.97563540118614 l mu 3 11 8.25959205240611 l mu 3 12 9.65219717163982 l mu 3 13 11.15150594203930 l mu 3 14 12.75580595311893 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15