***************************************************** ***************************************************** 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 # # Pt_opt.dat, Pt7a_1.pao # # # Ptfcc_opt.dat, Pt7b_1.pao # # # Pt2_opt.dat, Pt7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pt7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pt7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 78 max.occupied.N 6 total.electron 78.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 70 # 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 0.400 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.15 # default=smallest_cutoff_vps local.origin.ratio 2.10 # 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 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 30.000 # 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=-14655.8449631404728 (Hartree) NormRD=222304.0480772643641 SCF= 2 Eeigen=-12580.8168803852714 (Hartree) NormRD=225085.6305734610069 SCF= 3 Eeigen=-12354.5013921688205 (Hartree) NormRD=211725.7760605179064 SCF= 4 Eeigen=-12356.7138338331442 (Hartree) NormRD=204387.3142980611301 SCF= 5 Eeigen=-12693.4768314478079 (Hartree) NormRD=67837.4249672100268 SCF= 6 Eeigen=-11575.0284883682070 (Hartree) NormRD=22479.4367420934359 SCF= 7 Eeigen=-11396.2952397410209 (Hartree) NormRD=7576.0868071910400 SCF= 8 Eeigen=-11350.6434406162334 (Hartree) NormRD=2589.1314339669020 SCF= 9 Eeigen=-11338.0663668160396 (Hartree) NormRD=892.2247455406782 SCF= 10 Eeigen=-11337.1662436217939 (Hartree) NormRD=309.6752975124321 SCF= 11 Eeigen=-11338.7043561605115 (Hartree) NormRD=108.1112135459355 SCF= 12 Eeigen=-11339.5076039726391 (Hartree) NormRD= 37.9223522958672 SCF= 13 Eeigen=-11339.5177946035128 (Hartree) NormRD= 13.3530784550564 SCF= 14 Eeigen=-11339.2452094278397 (Hartree) NormRD= 4.7161088726732 SCF= 15 Eeigen=-11338.9412839816832 (Hartree) NormRD= 1.6696211180244 SCF= 16 Eeigen=-11338.6880104401680 (Hartree) NormRD= 0.5921759872829 SCF= 17 Eeigen=-11338.4996868778908 (Hartree) NormRD= 0.2103262383308 SCF= 18 Eeigen=-11338.3678822600123 (Hartree) NormRD= 0.0747815308106 SCF= 19 Eeigen=-11338.2789979987538 (Hartree) NormRD= 0.0266092873312 SCF= 20 Eeigen=-11338.2205575389908 (Hartree) NormRD= 0.0094736127679 SCF= 21 Eeigen=-11338.1828266862922 (Hartree) NormRD= 0.0033741769433 SCF= 22 Eeigen=-11338.1587985457681 (Hartree) NormRD= 0.0012020787750 SCF= 23 Eeigen=-11338.1436507224462 (Hartree) NormRD= 0.0004283188577 SCF= 24 Eeigen=-11338.1341928844613 (Hartree) NormRD= 0.0001526292146 SCF= 25 Eeigen=-11338.1283235630490 (Hartree) NormRD= 0.0000543900457 SCF= 26 Eeigen=-11338.1247027426161 (Hartree) NormRD= 0.0000193817772 SCF= 27 Eeigen=-11338.1224720777136 (Hartree) NormRD= 0.0000069063119 SCF= 28 Eeigen=-11338.1211139253301 (Hartree) NormRD= 0.0000024607669 SCF= 29 Eeigen=-11338.1202855745378 (Hartree) NormRD= 0.0000008767127 SCF= 30 Eeigen=-11338.1197828775403 (Hartree) NormRD= 0.0000003123222 SCF= 31 Eeigen=-11338.1194713808309 (Hartree) NormRD= 0.0000001112488 SCF= 32 Eeigen=-11338.1192890205293 (Hartree) NormRD= 0.0000000396242 SCF= 33 Eeigen=-11338.1191784816019 (Hartree) NormRD= 0.0000000141116 SCF= 34 Eeigen=-11338.1191128373521 (Hartree) NormRD= 0.0000000050252 SCF= 35 Eeigen=-11338.1190668011459 (Hartree) NormRD= 0.0000000017889 SCF= 36 Eeigen=-11338.1190455986180 (Hartree) NormRD= 0.0000000006370 SCF= 37 Eeigen=-11338.1190313996776 (Hartree) NormRD= 0.0000000002268 SCF= 38 Eeigen=-11338.1190275323788 (Hartree) NormRD= 0.0000000001252 SCF= 39 Eeigen=-11338.1190263059943 (Hartree) NormRD= 0.0000000001111 SCF= 40 Eeigen=-11338.1190260605636 (Hartree) NormRD= 0.0000000001095 SCF= 41 Eeigen=-11338.1190260068415 (Hartree) NormRD= 0.0000000001092 SCF= 42 Eeigen=-11338.1190259554478 (Hartree) NormRD= 0.0000000001090 SCF= 43 Eeigen=-11338.1190259163941 (Hartree) NormRD= 0.0000000001088 SCF= 44 Eeigen=-11338.1190258774204 (Hartree) NormRD= 0.0000000001086 SCF= 45 Eeigen=-11338.1190258385013 (Hartree) NormRD= 0.0000000001084 SCF= 46 Eeigen=-11338.1190257996386 (Hartree) NormRD= 0.0000000001081 SCF= 47 Eeigen=-11338.1190257608105 (Hartree) NormRD= 0.0000000001079 SCF= 48 Eeigen=-11338.1190257220896 (Hartree) NormRD= 0.0000000001077 SCF= 49 Eeigen=-11338.1190256834216 (Hartree) NormRD= 0.0000000001075 SCF= 50 Eeigen=-11338.1190256447899 (Hartree) NormRD= 0.0000000001073 SCF= 51 Eeigen=-11338.1190256062036 (Hartree) NormRD= 0.0000000001071 SCF= 52 Eeigen=-11338.1190255677320 (Hartree) NormRD= 0.0000000001068 SCF= 53 Eeigen=-11338.1190255292622 (Hartree) NormRD= 0.0000000001066 SCF= 54 Eeigen=-11338.1190254908870 (Hartree) NormRD= 0.0000000001064 SCF= 55 Eeigen=-11338.1190254526027 (Hartree) NormRD= 0.0000000001062 SCF= 56 Eeigen=-11338.1190254160319 (Hartree) NormRD= 0.0000000001060 SCF= 57 Eeigen=-11338.1190253779841 (Hartree) NormRD= 0.0000000001058 SCF= 58 Eeigen=-11338.1190253400091 (Hartree) NormRD= 0.0000000001056 SCF= 59 Eeigen=-11338.1190253020995 (Hartree) NormRD= 0.0000000001053 SCF= 60 Eeigen=-11338.1190252642245 (Hartree) NormRD= 0.0000000001051 SCF= 61 Eeigen=-11338.1190252264259 (Hartree) NormRD= 0.0000000001049 SCF= 62 Eeigen=-11338.1190251886655 (Hartree) NormRD= 0.0000000001047 SCF= 63 Eeigen=-11338.1190251526459 (Hartree) NormRD= 0.0000000001045 SCF= 64 Eeigen=-11338.1190251151311 (Hartree) NormRD= 0.0000000001043 SCF= 65 Eeigen=-11338.1190250776890 (Hartree) NormRD= 0.0000000001041 SCF= 66 Eeigen=-11338.1190250403106 (Hartree) NormRD= 0.0000000001039 SCF= 67 Eeigen=-11338.1190250029704 (Hartree) NormRD= 0.0000000001036 SCF= 68 Eeigen=-11338.1190249656902 (Hartree) NormRD= 0.0000000001034 SCF= 69 Eeigen=-11338.1190249301326 (Hartree) NormRD= 0.0000000001032 SCF= 70 Eeigen=-11338.1190248930725 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2876.3715599332745 n= 2 l= 0 -505.1623450672560 n= 2 l= 1 -438.1687330826991 n= 3 l= 0 -118.6557272382190 n= 3 l= 1 -99.1246036243195 n= 3 l= 2 -77.8281510375348 n= 4 l= 0 -25.4869155306079 n= 4 l= 1 -19.0740213501608 n= 4 l= 2 -11.2524415127190 n= 4 l= 3 -2.5653408466860 n= 5 l= 0 -3.7202249995932 n= 5 l= 1 -2.0451842593672 n= 5 l= 2 -0.2149146355213 n= 6 l= 0 -0.1952963800578 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11338.1190248930725 Ekin = 20761.5499368235323 EHart = 7174.0878158271344 Exc = -351.4058718212438 Eec = -45991.0723439209905 Etot = Ekin + EHart + Exc + Eec Etot = -18406.8404630915684 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.19529913445023 l mu 0 1 0.25866537064109 l mu 0 2 0.91605631176277 l mu 0 3 1.75220335583782 l mu 0 4 2.64045662826489 l mu 0 5 3.73236262282531 l mu 0 6 5.12944521687422 l mu 0 7 6.73697076777818 l mu 0 8 8.52219416290896 l mu 0 9 10.52145928192680 l mu 0 10 12.74585652920209 l mu 0 11 15.17786944784895 l mu 0 12 17.81658737662553 l mu 0 13 20.67051300856729 l mu 0 14 23.73717290750028 l mu 1 0 -2.04522855537679 l mu 1 1 0.01444287776605 l mu 1 2 0.44950921187354 l mu 1 3 1.18406900428780 l mu 1 4 2.18785706625912 l mu 1 5 3.44403531939722 l mu 1 6 4.93901039479496 l mu 1 7 6.66128847327997 l mu 1 8 8.60048315767166 l mu 1 9 10.74787893879624 l mu 1 10 13.09782342716235 l mu 1 11 15.64891210379745 l mu 1 12 18.40361351402283 l mu 1 13 21.36603784503205 l mu 1 14 24.53932979088405 l mu 2 0 -0.21491665100419 l mu 2 1 0.25793128725887 l mu 2 2 0.80874734262307 l mu 2 3 1.62448479972412 l mu 2 4 2.68570202247158 l mu 2 5 3.98239677117918 l mu 2 6 5.50651100997146 l mu 2 7 7.25292253892881 l mu 2 8 9.21943617580765 l mu 2 9 11.40533112522585 l mu 2 10 13.80965655617490 l mu 2 11 16.43071502739367 l mu 2 12 19.26678340414752 l mu 2 13 22.31687398116444 l mu 2 14 25.58066409705438 l mu 3 0 0.38713899870888 l mu 3 1 0.91735985843143 l mu 3 2 1.69067385912528 l mu 3 3 2.71003974346785 l mu 3 4 3.94879893528872 l mu 3 5 5.38749658005320 l mu 3 6 7.03118538783811 l mu 3 7 8.89342228789129 l mu 3 8 10.98276533606591 l mu 3 9 13.29798832281977 l mu 3 10 15.83203876816079 l mu 3 11 18.58186294648786 l mu 3 12 21.54705728496627 l mu 3 13 24.72534243147949 l mu 3 14 28.11419037369006 l mu 4 0 0.60463541493240 l mu 4 1 1.27094116014787 l mu 4 2 2.14898968149700 l mu 4 3 3.26388586588084 l mu 4 4 4.61254663580966 l mu 4 5 6.17593816540971 l mu 4 6 7.94209307432884 l mu 4 7 9.91146535845596 l mu 4 8 12.09157860451215 l mu 4 9 14.49182953095982 l mu 4 10 17.11435193399658 l mu 4 11 19.95558209364108 l mu 4 12 23.01402493906917 l mu 4 13 26.28943749956263 l mu 4 14 29.78024254337634 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15