***************************************************** ***************************************************** 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 # # Ti_opt.dat, Ti11a_1.pao # # # Tifcc_opt.dat, Ti11b_1.pao # # # Ti2_opt.dat, Ti11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ti11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ti11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 22 max.occupied.N 4 total.electron 22.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.3 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.10 # 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 11.0 # 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 44.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-511.8111098334128 (Hartree) NormRD= 1.4999843440022 SCF= 2 Eeigen=-512.2371924150375 (Hartree) NormRD= 1.6743494772267 SCF= 3 Eeigen=-512.2331570610879 (Hartree) NormRD= 1.6726196852833 SCF= 4 Eeigen=-508.1305370227248 (Hartree) NormRD= 0.2554850945957 SCF= 5 Eeigen=-509.2540005421254 (Hartree) NormRD= 0.0411269628877 SCF= 6 Eeigen=-508.6837303014370 (Hartree) NormRD= 0.0060505728189 SCF= 7 Eeigen=-508.8814542561339 (Hartree) NormRD= 0.0009773389602 SCF= 8 Eeigen=-508.7940540141194 (Hartree) NormRD= 0.0001450364029 SCF= 9 Eeigen=-508.8277856097174 (Hartree) NormRD= 0.0000235508660 SCF= 10 Eeigen=-508.8140664233729 (Hartree) NormRD= 0.0000035208971 SCF= 11 Eeigen=-508.8197277088555 (Hartree) NormRD= 0.0000005737977 SCF= 12 Eeigen=-508.8175552459201 (Hartree) NormRD= 0.0000000863036 SCF= 13 Eeigen=-508.8184991779510 (Hartree) NormRD= 0.0000000140982 SCF= 14 Eeigen=-508.8181543579236 (Hartree) NormRD= 0.0000000021315 SCF= 15 Eeigen=-508.8183115608485 (Hartree) NormRD= 0.0000000003487 SCF= 16 Eeigen=-508.8182569407738 (Hartree) NormRD= 0.0000000000530 SCF= 17 Eeigen=-508.8182660928054 (Hartree) NormRD= 0.0000000000329 SCF= 18 Eeigen=-508.8182663532693 (Hartree) NormRD= 0.0000000000322 SCF= 19 Eeigen=-508.8182663762054 (Hartree) NormRD= 0.0000000000321 SCF= 20 Eeigen=-508.8182663990916 (Hartree) NormRD= 0.0000000000320 SCF= 21 Eeigen=-508.8182664219293 (Hartree) NormRD= 0.0000000000320 SCF= 22 Eeigen=-508.8182664447168 (Hartree) NormRD= 0.0000000000319 SCF= 23 Eeigen=-508.8182664674558 (Hartree) NormRD= 0.0000000000318 SCF= 24 Eeigen=-508.8182664901428 (Hartree) NormRD= 0.0000000000318 SCF= 25 Eeigen=-508.8182665127861 (Hartree) NormRD= 0.0000000000317 SCF= 26 Eeigen=-508.8182665353808 (Hartree) NormRD= 0.0000000000316 SCF= 27 Eeigen=-508.8182665579275 (Hartree) NormRD= 0.0000000000316 SCF= 28 Eeigen=-508.8182665804267 (Hartree) NormRD= 0.0000000000315 SCF= 29 Eeigen=-508.8182666028749 (Hartree) NormRD= 0.0000000000315 SCF= 30 Eeigen=-508.8182666252748 (Hartree) NormRD= 0.0000000000314 SCF= 31 Eeigen=-508.8182666476268 (Hartree) NormRD= 0.0000000000313 SCF= 32 Eeigen=-508.8182666699323 (Hartree) NormRD= 0.0000000000313 SCF= 33 Eeigen=-508.8182666921870 (Hartree) NormRD= 0.0000000000312 SCF= 34 Eeigen=-508.8182667143957 (Hartree) NormRD= 0.0000000000311 SCF= 35 Eeigen=-508.8182667365581 (Hartree) NormRD= 0.0000000000311 SCF= 36 Eeigen=-508.8182667586722 (Hartree) NormRD= 0.0000000000310 SCF= 37 Eeigen=-508.8182667807388 (Hartree) NormRD= 0.0000000000310 SCF= 38 Eeigen=-508.8182668027557 (Hartree) NormRD= 0.0000000000309 SCF= 39 Eeigen=-508.8182668247240 (Hartree) NormRD= 0.0000000000308 SCF= 40 Eeigen=-508.8182668466478 (Hartree) NormRD= 0.0000000000308 SCF= 41 Eeigen=-508.8182668685257 (Hartree) NormRD= 0.0000000000307 SCF= 42 Eeigen=-508.8182668903529 (Hartree) NormRD= 0.0000000000306 SCF= 43 Eeigen=-508.8182669121335 (Hartree) NormRD= 0.0000000000306 SCF= 44 Eeigen=-508.8182669338692 (Hartree) NormRD= 0.0000000000305 SCF= 45 Eeigen=-508.8182669555579 (Hartree) NormRD= 0.0000000000305 SCF= 46 Eeigen=-508.8182669772002 (Hartree) NormRD= 0.0000000000304 SCF= 47 Eeigen=-508.8182669987970 (Hartree) NormRD= 0.0000000000303 SCF= 48 Eeigen=-508.8182670203533 (Hartree) NormRD= 0.0000000000303 SCF= 49 Eeigen=-508.8182670418606 (Hartree) NormRD= 0.0000000000302 SCF= 50 Eeigen=-508.8182670633211 (Hartree) NormRD= 0.0000000000302 SCF= 51 Eeigen=-508.8182670847389 (Hartree) NormRD= 0.0000000000301 SCF= 52 Eeigen=-508.8182671061028 (Hartree) NormRD= 0.0000000000300 SCF= 53 Eeigen=-508.8182671274262 (Hartree) NormRD= 0.0000000000300 SCF= 54 Eeigen=-508.8182671487046 (Hartree) NormRD= 0.0000000000299 SCF= 55 Eeigen=-508.8182671699353 (Hartree) NormRD= 0.0000000000299 SCF= 56 Eeigen=-508.8182671911233 (Hartree) NormRD= 0.0000000000298 SCF= 57 Eeigen=-508.8182672122605 (Hartree) NormRD= 0.0000000000297 SCF= 58 Eeigen=-508.8182672333559 (Hartree) NormRD= 0.0000000000297 SCF= 59 Eeigen=-508.8182672544094 (Hartree) NormRD= 0.0000000000296 SCF= 60 Eeigen=-508.8182672754172 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -178.8258189735193 n= 2 l= 0 -19.7211896375769 n= 2 l= 1 -16.3213842357228 n= 3 l= 0 -2.2993805474848 n= 3 l= 1 -1.4266802205287 n= 3 l= 2 -0.1554290979989 n= 4 l= 0 -0.1631220123744 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -508.8182672754172 Ekin = 860.9690465701935 EHart = 356.9169462320208 Exc = -41.9237867894438 Eec = -2029.4383605341270 Etot = Ekin + EHart + Exc + Eec Etot = -853.4761545213565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.29938922464927 l mu 0 1 -0.16959192342959 l mu 0 2 0.04878405679154 l mu 0 3 0.28320250558444 l mu 0 4 0.62296252978372 l mu 0 5 1.06296586113479 l mu 0 6 1.59701825027717 l mu 0 7 2.22095504903960 l mu 0 8 2.93113565557775 l mu 0 9 3.72445936241813 l mu 0 10 4.59917955320197 l mu 0 11 5.55531368590360 l mu 0 12 6.59426238142008 l mu 0 13 7.71791984857991 l mu 0 14 8.92784502121169 l mu 1 0 -1.42669233492213 l mu 1 1 -0.05076486547951 l mu 1 2 0.11277398179829 l mu 1 3 0.36889368844089 l mu 1 4 0.72497145605743 l mu 1 5 1.17903279333293 l mu 1 6 1.72778154909602 l mu 1 7 2.36875506016698 l mu 1 8 3.10010630822261 l mu 1 9 3.92007200063011 l mu 1 10 4.82717932088209 l mu 1 11 5.82047988034231 l mu 1 12 6.89948751723263 l mu 1 13 8.06396571136331 l mu 1 14 9.31376727972672 l mu 2 0 -0.15542523789248 l mu 2 1 0.06942065273183 l mu 2 2 0.25018687042792 l mu 2 3 0.53235150177619 l mu 2 4 0.90865556105909 l mu 2 5 1.37455586171384 l mu 2 6 1.93034413616996 l mu 2 7 2.57648208084602 l mu 2 8 3.31353144049866 l mu 2 9 4.14155609121310 l mu 2 10 5.06010074837480 l mu 2 11 6.06859296537718 l mu 2 12 7.16649965980955 l mu 2 13 8.35322126750816 l mu 2 14 9.62796287367098 l mu 3 0 0.14432194371104 l mu 3 1 0.34957696973077 l mu 3 2 0.63813469860400 l mu 3 3 1.00990940034799 l mu 3 4 1.45845994595034 l mu 3 5 1.98592966409672 l mu 3 6 2.59592766549205 l mu 3 7 3.29088959491119 l mu 3 8 4.07143381380486 l mu 3 9 4.93752462306487 l mu 3 10 5.88948515287846 l mu 3 11 6.92779954509568 l mu 3 12 8.05267205842155 l mu 3 13 9.26404072449187 l mu 3 14 10.56185892511771 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15