***************************************************** ***************************************************** 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 # # W_opt7.dat, W7a_1.pao # # # Wbcc_opt7.dat, W7b_1.pao # # # W2_opt7.dat, W7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 74 max.occupied.N 6 total.electron 74.0 valence.electron 14.0 # # 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 1000 # 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-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 1.60 # 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 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 0.3 # 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 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-12450.8167877379656 (Hartree) NormRD=176947.6822246899828 SCF= 2 Eeigen=-10855.2955663687462 (Hartree) NormRD=165394.7507621324039 SCF= 3 Eeigen=-10849.7280503563215 (Hartree) NormRD=160065.6587498666195 SCF= 4 Eeigen=-11164.3259549846462 (Hartree) NormRD=39975.7077902084493 SCF= 5 Eeigen=-9934.7306882270041 (Hartree) NormRD=8571.3295510118260 SCF= 6 Eeigen=-9974.8673309093374 (Hartree) NormRD=1986.1415229565030 SCF= 7 Eeigen=-9916.4441699532326 (Hartree) NormRD=470.0322898043157 SCF= 8 Eeigen=-9925.4543597181964 (Hartree) NormRD=112.4829517766685 SCF= 9 Eeigen=-9916.8747332700532 (Hartree) NormRD= 27.0666556382260 SCF= 10 Eeigen=-9919.3091549635101 (Hartree) NormRD= 6.6074517430814 SCF= 11 Eeigen=-9917.2922295029966 (Hartree) NormRD= 1.6098394846992 SCF= 12 Eeigen=-9917.6136577597335 (Hartree) NormRD= 0.3942503854065 SCF= 13 Eeigen=-9917.1027345454731 (Hartree) NormRD= 0.0965538905933 SCF= 14 Eeigen=-9917.1178422568100 (Hartree) NormRD= 0.0237325421155 SCF= 15 Eeigen=-9916.9908863567252 (Hartree) NormRD= 0.0058263311353 SCF= 16 Eeigen=-9916.9826667398229 (Hartree) NormRD= 0.0014342666796 SCF= 17 Eeigen=-9916.9516516038966 (Hartree) NormRD= 0.0003524610096 SCF= 18 Eeigen=-9916.9474365169117 (Hartree) NormRD= 0.0000868026047 SCF= 19 Eeigen=-9916.9399513298322 (Hartree) NormRD= 0.0000213371253 SCF= 20 Eeigen=-9916.9385195622908 (Hartree) NormRD= 0.0000052543098 SCF= 21 Eeigen=-9916.9367297041244 (Hartree) NormRD= 0.0000012915031 SCF= 22 Eeigen=-9916.9363086430603 (Hartree) NormRD= 0.0000003179297 SCF= 23 Eeigen=-9916.9358852005389 (Hartree) NormRD= 0.0000000781316 SCF= 24 Eeigen=-9916.9357699938682 (Hartree) NormRD= 0.0000000192255 SCF= 25 Eeigen=-9916.9356704432594 (Hartree) NormRD= 0.0000000047235 SCF= 26 Eeigen=-9916.9356411413173 (Hartree) NormRD= 0.0000000011618 SCF= 27 Eeigen=-9916.9356171257041 (Hartree) NormRD= 0.0000000002854 SCF= 28 Eeigen=-9916.9356106685627 (Hartree) NormRD= 0.0000000000702 SCF= 29 Eeigen=-9916.9356089217799 (Hartree) NormRD= 0.0000000000514 SCF= 30 Eeigen=-9916.9356088247587 (Hartree) NormRD= 0.0000000000504 SCF= 31 Eeigen=-9916.9356088136956 (Hartree) NormRD= 0.0000000000503 SCF= 32 Eeigen=-9916.9356088031800 (Hartree) NormRD= 0.0000000000502 SCF= 33 Eeigen=-9916.9356087926099 (Hartree) NormRD= 0.0000000000501 SCF= 34 Eeigen=-9916.9356087823344 (Hartree) NormRD= 0.0000000000500 SCF= 35 Eeigen=-9916.9356087721535 (Hartree) NormRD= 0.0000000000499 SCF= 36 Eeigen=-9916.9356087616579 (Hartree) NormRD= 0.0000000000498 SCF= 37 Eeigen=-9916.9356087514643 (Hartree) NormRD= 0.0000000000497 SCF= 38 Eeigen=-9916.9356087409869 (Hartree) NormRD= 0.0000000000496 SCF= 39 Eeigen=-9916.9356087307860 (Hartree) NormRD= 0.0000000000495 SCF= 40 Eeigen=-9916.9356087206743 (Hartree) NormRD= 0.0000000000494 SCF= 41 Eeigen=-9916.9356087102369 (Hartree) NormRD= 0.0000000000493 SCF= 42 Eeigen=-9916.9356087001361 (Hartree) NormRD= 0.0000000000492 SCF= 43 Eeigen=-9916.9356086897060 (Hartree) NormRD= 0.0000000000491 SCF= 44 Eeigen=-9916.9356086796106 (Hartree) NormRD= 0.0000000000490 SCF= 45 Eeigen=-9916.9356086695589 (Hartree) NormRD= 0.0000000000489 SCF= 46 Eeigen=-9916.9356086592124 (Hartree) NormRD= 0.0000000000488 SCF= 47 Eeigen=-9916.9356086491771 (Hartree) NormRD= 0.0000000000487 SCF= 48 Eeigen=-9916.9356086388416 (Hartree) NormRD= 0.0000000000486 SCF= 49 Eeigen=-9916.9356086288244 (Hartree) NormRD= 0.0000000000485 SCF= 50 Eeigen=-9916.9356086188109 (Hartree) NormRD= 0.0000000000484 SCF= 51 Eeigen=-9916.9356086085263 (Hartree) NormRD= 0.0000000000483 SCF= 52 Eeigen=-9916.9356085985401 (Hartree) NormRD= 0.0000000000482 SCF= 53 Eeigen=-9916.9356085882246 (Hartree) NormRD= 0.0000000000481 SCF= 54 Eeigen=-9916.9356085782183 (Hartree) NormRD= 0.0000000000480 SCF= 55 Eeigen=-9916.9356085683012 (Hartree) NormRD= 0.0000000000479 SCF= 56 Eeigen=-9916.9356085580894 (Hartree) NormRD= 0.0000000000478 SCF= 57 Eeigen=-9916.9356085481741 (Hartree) NormRD= 0.0000000000477 SCF= 58 Eeigen=-9916.9356085382915 (Hartree) NormRD= 0.0000000000476 SCF= 59 Eeigen=-9916.9356085281215 (Hartree) NormRD= 0.0000000000475 SCF= 60 Eeigen=-9916.9356085182644 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2549.0110068455660 n= 2 l= 0 -439.8472092093509 n= 2 l= 1 -384.9435654108177 n= 3 l= 0 -101.2841281229720 n= 3 l= 1 -85.0066768951607 n= 3 l= 2 -66.1950552712794 n= 4 l= 0 -20.8727625630661 n= 4 l= 1 -15.5274861766874 n= 4 l= 2 -8.7277221747745 n= 4 l= 3 -1.1964529377993 n= 5 l= 0 -2.8738207852598 n= 5 l= 1 -1.5613070036545 n= 5 l= 2 -0.1424407503277 n= 6 l= 0 -0.1878309784364 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9916.9356085182644 Ekin = 17959.4137433546202 EHart = 6316.5740065768732 Exc = -320.4008234048578 Eec = -40093.0006103073320 Etot = Ekin + EHart + Exc + Eec Etot = -16137.4136837806964 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.87385467629711 l mu 0 1 -0.19275196177530 l mu 0 2 0.27887383163334 l mu 0 3 0.97943344449857 l mu 0 4 1.95875600854213 l mu 0 5 3.18598147315798 l mu 0 6 4.64004314247927 l mu 0 7 6.29881951363651 l mu 0 8 8.14207000493829 l mu 0 9 10.15960782552912 l mu 0 10 12.35966164041434 l mu 0 11 14.76264912280343 l mu 0 12 17.38350166009592 l mu 0 13 20.22427179810031 l mu 0 14 23.28037391914559 l mu 1 0 -1.56133175642207 l mu 1 1 0.00089007145055 l mu 1 2 0.46923840799996 l mu 1 3 1.22972516313638 l mu 1 4 2.25875014772265 l mu 1 5 3.53538366871831 l mu 1 6 5.04550342904334 l mu 1 7 6.77600956495120 l mu 1 8 8.71566010667315 l mu 1 9 10.85690097146996 l mu 1 10 13.19761294487082 l mu 1 11 15.74083143347330 l mu 1 12 18.49167154433145 l mu 1 13 21.45369593798439 l mu 1 14 24.62759243035289 l mu 2 0 -0.14242981619251 l mu 2 1 0.26442517743238 l mu 2 2 0.83489322565888 l mu 2 3 1.67384957294108 l mu 2 4 2.75694443148448 l mu 2 5 4.07382317890827 l mu 2 6 5.61580596763511 l mu 2 7 7.37694521254090 l mu 2 8 9.35465876266975 l mu 2 9 11.54910088145525 l mu 2 10 13.96084379158268 l mu 2 11 16.58913724417743 l mu 2 12 19.43206882024483 l mu 2 13 22.48786633095965 l mu 2 14 25.75585903885609 l mu 3 0 0.35604131791098 l mu 3 1 0.87538427128145 l mu 3 2 1.63463715891172 l mu 3 3 2.59897542857334 l mu 3 4 3.76254608418177 l mu 3 5 5.14679313434721 l mu 3 6 6.76546512679100 l mu 3 7 8.62836052539372 l mu 3 8 10.73061445447090 l mu 3 9 13.05519120721314 l mu 3 10 15.59731484778807 l mu 3 11 18.35882757317567 l mu 3 12 21.33488865074870 l mu 3 13 24.52022650086478 l mu 3 14 27.91361707982879 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15