*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pm10.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pm10.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 61 max.occupied.N 6 total.electron 61.0 valence.electron 15.0 # # 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 0.700 # 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 2.50 # 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 2.0 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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 3000 # 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=-6776.7492881016842 (Hartree) NormRD=67207.9843852330232 SCF= 2 Eeigen=-6750.8624191768622 (Hartree) NormRD=67722.7315405398404 SCF= 3 Eeigen=-6751.5947644998714 (Hartree) NormRD=67578.2840329521860 SCF= 4 Eeigen=-6915.0667500457357 (Hartree) NormRD=17752.3168309117646 SCF= 5 Eeigen=-6568.2604686498489 (Hartree) NormRD=1874.4742841880386 SCF= 6 Eeigen=-6386.2396013699472 (Hartree) NormRD=150.0410932492615 SCF= 7 Eeigen=-6494.9586974463045 (Hartree) NormRD=114.2688307290712 SCF= 8 Eeigen=-6123.7437423914043 (Hartree) NormRD= 19.9881928238929 SCF= 9 Eeigen=-6441.8077645760477 (Hartree) NormRD= 13.5463427103489 SCF= 10 Eeigen=-6120.5061701166987 (Hartree) NormRD= 13.9412712370417 SCF= 11 Eeigen=-6275.1968112594532 (Hartree) NormRD= 0.9749269479262 SCF= 12 Eeigen=-6217.2974533300239 (Hartree) NormRD= 0.2924789576461 SCF= 13 Eeigen=-6199.0049282645596 (Hartree) NormRD= 0.0674055654976 SCF= 14 Eeigen=-6201.2555388363844 (Hartree) NormRD= 0.0178918230088 SCF= 15 Eeigen=-6192.8078099866825 (Hartree) NormRD= 0.0261954280459 SCF= 16 Eeigen=-6197.0391765871354 (Hartree) NormRD= 0.0002482292600 SCF= 17 Eeigen=-6196.8636302028553 (Hartree) NormRD= 0.0001032627129 SCF= 18 Eeigen=-6196.8183120909634 (Hartree) NormRD= 0.0000269507621 SCF= 19 Eeigen=-6196.8278872030105 (Hartree) NormRD= 0.0000035414622 SCF= 20 Eeigen=-6196.8217931174831 (Hartree) NormRD= 0.0000004780083 SCF= 21 Eeigen=-6196.8483947812183 (Hartree) NormRD= 0.0000001650733 SCF= 22 Eeigen=-6196.8253158119187 (Hartree) NormRD= 0.0000002101956 SCF= 23 Eeigen=-6196.8405480826441 (Hartree) NormRD= 0.0000000030537 SCF= 24 Eeigen=-6196.8409161586633 (Hartree) NormRD= 0.0000000015644 SCF= 25 Eeigen=-6196.8415511735138 (Hartree) NormRD= 0.0000000002738 SCF= 26 Eeigen=-6196.8418653956851 (Hartree) NormRD= 0.0000000000374 SCF= 27 Eeigen=-6196.8419006814847 (Hartree) NormRD= 0.0000000000256 SCF= 28 Eeigen=-6196.8419017725155 (Hartree) NormRD= 0.0000000000253 SCF= 29 Eeigen=-6196.8419019237690 (Hartree) NormRD= 0.0000000000253 SCF= 30 Eeigen=-6196.8419020748734 (Hartree) NormRD= 0.0000000000252 SCF= 31 Eeigen=-6196.8419022258440 (Hartree) NormRD= 0.0000000000252 SCF= 32 Eeigen=-6196.8419023766874 (Hartree) NormRD= 0.0000000000251 SCF= 33 Eeigen=-6196.8419025273961 (Hartree) NormRD= 0.0000000000251 SCF= 34 Eeigen=-6196.8419026780348 (Hartree) NormRD= 0.0000000000250 SCF= 35 Eeigen=-6196.8419028284770 (Hartree) NormRD= 0.0000000000250 SCF= 36 Eeigen=-6196.8419029788529 (Hartree) NormRD= 0.0000000000250 SCF= 37 Eeigen=-6196.8419031290186 (Hartree) NormRD= 0.0000000000249 SCF= 38 Eeigen=-6196.8419032790707 (Hartree) NormRD= 0.0000000000249 SCF= 39 Eeigen=-6196.8419034289709 (Hartree) NormRD= 0.0000000000248 SCF= 40 Eeigen=-6196.8419035787983 (Hartree) NormRD= 0.0000000000248 SCF= 41 Eeigen=-6196.8419037284666 (Hartree) NormRD= 0.0000000000247 SCF= 42 Eeigen=-6196.8419038780357 (Hartree) NormRD= 0.0000000000247 SCF= 43 Eeigen=-6196.8419040274530 (Hartree) NormRD= 0.0000000000246 SCF= 44 Eeigen=-6196.8419041767147 (Hartree) NormRD= 0.0000000000246 SCF= 45 Eeigen=-6196.8419043258737 (Hartree) NormRD= 0.0000000000246 SCF= 46 Eeigen=-6196.8419044748425 (Hartree) NormRD= 0.0000000000245 SCF= 47 Eeigen=-6196.8419046237586 (Hartree) NormRD= 0.0000000000245 SCF= 48 Eeigen=-6196.8419047725019 (Hartree) NormRD= 0.0000000000244 SCF= 49 Eeigen=-6196.8419049211625 (Hartree) NormRD= 0.0000000000244 SCF= 50 Eeigen=-6196.8419050696393 (Hartree) NormRD= 0.0000000000243 SCF= 51 Eeigen=-6196.8419052179579 (Hartree) NormRD= 0.0000000000243 SCF= 52 Eeigen=-6196.8419053661528 (Hartree) NormRD= 0.0000000000242 SCF= 53 Eeigen=-6196.8419055142458 (Hartree) NormRD= 0.0000000000242 SCF= 54 Eeigen=-6196.8419056621960 (Hartree) NormRD= 0.0000000000242 SCF= 55 Eeigen=-6196.8419058100644 (Hartree) NormRD= 0.0000000000241 SCF= 56 Eeigen=-6196.8419059577564 (Hartree) NormRD= 0.0000000000241 SCF= 57 Eeigen=-6196.8419061053182 (Hartree) NormRD= 0.0000000000240 SCF= 58 Eeigen=-6196.8419062527310 (Hartree) NormRD= 0.0000000000240 SCF= 59 Eeigen=-6196.8419064000491 (Hartree) NormRD= 0.0000000000239 SCF= 60 Eeigen=-6196.8419065472353 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1652.1367412044492 n= 2 l= 0 -268.5973029991001 n= 2 l= 1 -239.9756412271746 n= 3 l= 0 -58.5684089958821 n= 3 l= 1 -49.5700833406901 n= 3 l= 2 -37.1998481203892 n= 4 l= 0 -11.6377732780616 n= 4 l= 1 -8.6825092355946 n= 4 l= 2 -4.4993545998569 n= 4 l= 3 -0.0713978919834 n= 5 l= 0 -1.5274223959612 n= 5 l= 1 -0.8237752913631 n= 6 l= 0 -0.1227687845066 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6196.8419065472353 Ekin = 10753.6220936667669 EHart = 3889.5296127678348 Exc = -227.3116819199562 Eec = -24434.1388423928074 Etot = Ekin + EHart + Exc + Eec Etot = -10018.2988178781634 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.52743945582637 l mu 0 1 -0.12400328357941 l mu 0 2 -0.09550159360002 l mu 0 3 0.21697196179632 l mu 0 4 0.67364478126690 l mu 0 5 1.25742607270326 l mu 0 6 1.96020377220569 l mu 0 7 2.77458167150989 l mu 0 8 3.69417187400344 l mu 0 9 4.71188924749157 l mu 0 10 5.82024764395296 l mu 0 11 7.01408698581110 l mu 0 12 8.29297772125411 l mu 0 13 9.66157189967918 l mu 0 14 11.12710591182041 l mu 1 0 -0.82378284896695 l mu 1 1 -0.27473762086101 l mu 1 2 -0.01024174788653 l mu 1 3 0.32929470291357 l mu 1 4 0.80655945367061 l mu 1 5 1.40774565119340 l mu 1 6 2.12526827704073 l mu 1 7 2.95245309601838 l mu 1 8 3.88428785275189 l mu 1 9 4.91714581164309 l mu 1 10 6.04838261172873 l mu 1 11 7.27747029032978 l mu 1 12 8.60592382127131 l mu 1 13 10.03559735500074 l mu 1 14 11.56752359707838 l mu 2 0 -0.49765640178086 l mu 2 1 -0.09840995789015 l mu 2 2 0.15691279964241 l mu 2 3 0.54332434576159 l mu 2 4 1.04555141657464 l mu 2 5 1.65525036171653 l mu 2 6 2.36386274728296 l mu 2 7 3.16690495477690 l mu 2 8 4.06874638881786 l mu 2 9 5.08046023502703 l mu 2 10 6.20943851943585 l mu 2 11 7.45612862433261 l mu 2 12 8.81676113162545 l mu 2 13 10.28580421463167 l mu 2 14 11.85785446522385 l mu 3 0 -0.07139633436395 l mu 3 1 -0.03850585019366 l mu 3 2 0.16499425379515 l mu 3 3 0.48492592509215 l mu 3 4 0.92813562518721 l mu 3 5 1.49661201926121 l mu 3 6 2.18627151185173 l mu 3 7 2.99402080074274 l mu 3 8 3.91787304623957 l mu 3 9 4.95510855765242 l mu 3 10 6.10179884160673 l mu 3 11 7.35419183409728 l mu 3 12 8.70935924012078 l mu 3 13 10.16561441779101 l mu 3 14 11.72333795266103 l mu 4 0 0.10370613142054 l mu 4 1 0.37975249599320 l mu 4 2 0.77614477249076 l mu 4 3 1.27810478370905 l mu 4 4 1.88392585763695 l mu 4 5 2.58612430073277 l mu 4 6 3.38592698611606 l mu 4 7 4.29613696510494 l mu 4 8 5.32412243511359 l mu 4 9 6.46441557526635 l mu 4 10 7.70974948977732 l mu 4 11 9.05839664663451 l mu 4 12 10.51094873289708 l mu 4 13 12.06647437463311 l mu 4 14 13.72422611388219 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15