***************************************************** ***************************************************** 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_opt12.dat, Sr12a_1.pao # # # Srfcc_opt12.dat, Sr12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Sr12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sr12.0p # 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 12.0 # 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=-2462.8313277590851 (Hartree) NormRD=8903.0851372149791 SCF= 2 Eeigen=-2220.5229347934342 (Hartree) NormRD=8484.3170020391099 SCF= 3 Eeigen=-2215.1066520615782 (Hartree) NormRD=8105.6959380895696 SCF= 4 Eeigen=-2185.4832180517956 (Hartree) NormRD=2022.8951256947319 SCF= 5 Eeigen=-1943.1897823370775 (Hartree) NormRD=282.8385502568332 SCF= 6 Eeigen=-1886.6105215650687 (Hartree) NormRD= 40.3074164560864 SCF= 7 Eeigen=-1889.6759437353005 (Hartree) NormRD= 5.8920411271433 SCF= 8 Eeigen=-1887.8034440688939 (Hartree) NormRD= 0.8814531247749 SCF= 9 Eeigen=-1887.7025424769145 (Hartree) NormRD= 0.1340056655207 SCF= 10 Eeigen=-1887.6304354018298 (Hartree) NormRD= 0.0205521699262 SCF= 11 Eeigen=-1887.6326293491138 (Hartree) NormRD= 0.0031732740557 SCF= 12 Eeigen=-1887.6384593393109 (Hartree) NormRD= 0.0004915217941 SCF= 13 Eeigen=-1887.6441626001904 (Hartree) NormRD= 0.0000762838303 SCF= 14 Eeigen=-1887.6477425430026 (Hartree) NormRD= 0.0000118474547 SCF= 15 Eeigen=-1887.6498002149019 (Hartree) NormRD= 0.0000018404276 SCF= 16 Eeigen=-1887.6509060804769 (Hartree) NormRD= 0.0000002858920 SCF= 17 Eeigen=-1887.6514805319609 (Hartree) NormRD= 0.0000000444133 SCF= 18 Eeigen=-1887.6517717986089 (Hartree) NormRD= 0.0000000069022 SCF= 19 Eeigen=-1887.6519171302866 (Hartree) NormRD= 0.0000000010737 SCF= 20 Eeigen=-1887.6519888289463 (Hartree) NormRD= 0.0000000001673 SCF= 21 Eeigen=-1887.6520239118920 (Hartree) NormRD= 0.0000000000262 SCF= 22 Eeigen=-1887.6520267660289 (Hartree) NormRD= 0.0000000000211 SCF= 23 Eeigen=-1887.6520268342515 (Hartree) NormRD= 0.0000000000210 SCF= 24 Eeigen=-1887.6520268601762 (Hartree) NormRD= 0.0000000000210 SCF= 25 Eeigen=-1887.6520268860604 (Hartree) NormRD= 0.0000000000209 SCF= 26 Eeigen=-1887.6520269119301 (Hartree) NormRD= 0.0000000000209 SCF= 27 Eeigen=-1887.6520269377775 (Hartree) NormRD= 0.0000000000209 SCF= 28 Eeigen=-1887.6520269636153 (Hartree) NormRD= 0.0000000000208 SCF= 29 Eeigen=-1887.6520269894120 (Hartree) NormRD= 0.0000000000208 SCF= 30 Eeigen=-1887.6520270151932 (Hartree) NormRD= 0.0000000000207 SCF= 31 Eeigen=-1887.6520270409460 (Hartree) NormRD= 0.0000000000207 SCF= 32 Eeigen=-1887.6520270666904 (Hartree) NormRD= 0.0000000000207 SCF= 33 Eeigen=-1887.6520270924066 (Hartree) NormRD= 0.0000000000206 SCF= 34 Eeigen=-1887.6520271181000 (Hartree) NormRD= 0.0000000000206 SCF= 35 Eeigen=-1887.6520271437682 (Hartree) NormRD= 0.0000000000205 SCF= 36 Eeigen=-1887.6520271694114 (Hartree) NormRD= 0.0000000000205 SCF= 37 Eeigen=-1887.6520271950353 (Hartree) NormRD= 0.0000000000204 SCF= 38 Eeigen=-1887.6520272206396 (Hartree) NormRD= 0.0000000000204 SCF= 39 Eeigen=-1887.6520272462160 (Hartree) NormRD= 0.0000000000204 SCF= 40 Eeigen=-1887.6520272717682 (Hartree) NormRD= 0.0000000000203 SCF= 41 Eeigen=-1887.6520272973071 (Hartree) NormRD= 0.0000000000203 SCF= 42 Eeigen=-1887.6520273228232 (Hartree) NormRD= 0.0000000000202 SCF= 43 Eeigen=-1887.6520273483150 (Hartree) NormRD= 0.0000000000202 SCF= 44 Eeigen=-1887.6520273737808 (Hartree) NormRD= 0.0000000000202 SCF= 45 Eeigen=-1887.6520273992317 (Hartree) NormRD= 0.0000000000201 SCF= 46 Eeigen=-1887.6520274246691 (Hartree) NormRD= 0.0000000000201 SCF= 47 Eeigen=-1887.6520274500708 (Hartree) NormRD= 0.0000000000200 SCF= 48 Eeigen=-1887.6520274754541 (Hartree) NormRD= 0.0000000000200 SCF= 49 Eeigen=-1887.6520275008288 (Hartree) NormRD= 0.0000000000200 SCF= 50 Eeigen=-1887.6520275261717 (Hartree) NormRD= 0.0000000000199 SCF= 51 Eeigen=-1887.6520275514883 (Hartree) NormRD= 0.0000000000199 SCF= 52 Eeigen=-1887.6520275767907 (Hartree) NormRD= 0.0000000000198 SCF= 53 Eeigen=-1887.6520276020601 (Hartree) NormRD= 0.0000000000198 SCF= 54 Eeigen=-1887.6520276273175 (Hartree) NormRD= 0.0000000000198 SCF= 55 Eeigen=-1887.6520276525457 (Hartree) NormRD= 0.0000000000197 SCF= 56 Eeigen=-1887.6520276777658 (Hartree) NormRD= 0.0000000000197 SCF= 57 Eeigen=-1887.6520277029476 (Hartree) NormRD= 0.0000000000196 SCF= 58 Eeigen=-1887.6520277281188 (Hartree) NormRD= 0.0000000000196 SCF= 59 Eeigen=-1887.6520277532682 (Hartree) NormRD= 0.0000000000196 SCF= 60 Eeigen=-1887.6520277783984 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -585.1757886794560 n= 2 l= 0 -79.2395378537885 n= 2 l= 1 -70.4294397918701 n= 3 l= 0 -12.2545273171177 n= 3 l= 1 -9.4077364888381 n= 3 l= 2 -4.7014075220760 n= 4 l= 0 -1.4999882066085 n= 4 l= 1 -0.8365347092689 n= 5 l= 0 -0.1280012519173 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1887.6520277783984 Ekin = 3266.4562761852931 EHart = 1322.6126415669494 Exc = -104.7441103814506 Eec = -7663.3774278969186 Etot = Ekin + EHart + Exc + Eec Etot = -3179.0526205261267 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.50000247923472 l mu 0 1 -0.12921421435857 l mu 0 2 -0.12981447791372 l mu 0 3 0.06690915084335 l mu 0 4 0.35638650317206 l mu 0 5 0.73582392815922 l mu 0 6 1.19901761528182 l mu 0 7 1.74179465704645 l mu 0 8 2.36032514701800 l mu 0 9 3.05146946436256 l mu 0 10 3.81242161716065 l mu 0 11 4.64010021824933 l mu 0 12 5.53162621157064 l mu 0 13 6.48567802895695 l mu 0 14 7.50333908238450 l mu 1 0 -0.83654178598490 l mu 1 1 -0.29290325518363 l mu 1 2 -0.07211802654773 l mu 1 3 0.13848793619586 l mu 1 4 0.44191837705262 l mu 1 5 0.83317927957122 l mu 1 6 1.30691991978775 l mu 1 7 1.85998965835096 l mu 1 8 2.48948600833641 l mu 1 9 3.19310893843523 l mu 1 10 3.96945370948974 l mu 1 11 4.81738108098071 l mu 1 12 5.73567198570512 l mu 1 13 6.72340337665803 l mu 1 14 7.78039697401453 l mu 2 0 -0.52689447357878 l mu 2 1 -0.12407824190166 l mu 2 2 0.03992278621127 l mu 2 3 0.28605123221435 l mu 2 4 0.61412983237700 l mu 2 5 1.02137315166310 l mu 2 6 1.50520570807067 l mu 2 7 2.06401853420854 l mu 2 8 2.69648534320271 l mu 2 9 3.40136679061097 l mu 2 10 4.17864223184031 l mu 2 11 5.02934180100732 l mu 2 12 5.95436051648059 l mu 2 13 6.95393100335018 l mu 2 14 8.02790746141613 l mu 3 0 -0.05650087716547 l mu 3 1 0.07346601191957 l mu 3 2 0.27149022670043 l mu 3 3 0.53425653226233 l mu 3 4 0.87497073045571 l mu 3 5 1.29289071389054 l mu 3 6 1.78626844669886 l mu 3 7 2.35501913712367 l mu 3 8 3.00031942258378 l mu 3 9 3.72256324629971 l mu 3 10 4.52117815260275 l mu 3 11 5.39580141253302 l mu 3 12 6.34633194667668 l mu 3 13 7.37228644002086 l mu 3 14 8.47267999741504 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15