*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ge7.0_3d Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ge7.0_3d # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 32 max.occupied.N 4 total.electron 32.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 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 7 # 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 1.50 # default=smallest_cutoff_vps local.origin.ratio 3.00 # default=3.0 log.deri.RadF.calc on # 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 0.8 # default=1.0 pcc.ratio.origin 7.0 # 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 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 60.000 # default=20.000 (Hartree) num.of.partition 2200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1551.1010370132751 (Hartree) NormRD=3826.3943940834747 SCF= 2 Eeigen=-1497.5212705908334 (Hartree) NormRD=4123.9506689696109 SCF= 3 Eeigen=-1497.6282387075953 (Hartree) NormRD=4115.7719891578872 SCF= 4 Eeigen=-1488.7434645396932 (Hartree) NormRD=926.5520666609450 SCF= 5 Eeigen=-1313.6013923289390 (Hartree) NormRD=118.8280594911517 SCF= 6 Eeigen=-1265.6810212509699 (Hartree) NormRD= 32.9021701581213 SCF= 7 Eeigen=-1222.3255254644159 (Hartree) NormRD= 4.3830788733640 SCF= 8 Eeigen=-1220.3950142026945 (Hartree) NormRD= 0.6791386212108 SCF= 9 Eeigen=-1219.1598547351080 (Hartree) NormRD= 0.1038284004223 SCF= 10 Eeigen=-1219.2727337628767 (Hartree) NormRD= 0.0165711680562 SCF= 11 Eeigen=-1219.0367612606931 (Hartree) NormRD= 0.0025365988337 SCF= 12 Eeigen=-1219.1142501776294 (Hartree) NormRD= 0.0004200573919 SCF= 13 Eeigen=-1219.0507167193839 (Hartree) NormRD= 0.0000641448404 SCF= 14 Eeigen=-1219.0794551980671 (Hartree) NormRD= 0.0000113427562 SCF= 15 Eeigen=-1219.0605453453138 (Hartree) NormRD= 0.0000017549621 SCF= 16 Eeigen=-1219.0702353096297 (Hartree) NormRD= 0.0000003546098 SCF= 17 Eeigen=-1219.0643827298911 (Hartree) NormRD= 0.0000000602264 SCF= 18 Eeigen=-1219.0675491410989 (Hartree) NormRD= 0.0000000151679 SCF= 19 Eeigen=-1219.0657061880236 (Hartree) NormRD= 0.0000000032116 SCF= 20 Eeigen=-1219.0667278590738 (Hartree) NormRD= 0.0000000009790 SCF= 21 Eeigen=-1219.0661429307863 (Hartree) NormRD= 0.0000000002572 SCF= 22 Eeigen=-1219.0664638698579 (Hartree) NormRD= 0.0000000000754 SCF= 23 Eeigen=-1219.0664196745240 (Hartree) NormRD= 0.0000000000298 SCF= 24 Eeigen=-1219.0664176553887 (Hartree) NormRD= 0.0000000000282 SCF= 25 Eeigen=-1219.0664174832664 (Hartree) NormRD= 0.0000000000281 SCF= 26 Eeigen=-1219.0664173116008 (Hartree) NormRD= 0.0000000000279 SCF= 27 Eeigen=-1219.0664171403791 (Hartree) NormRD= 0.0000000000278 SCF= 28 Eeigen=-1219.0664169696070 (Hartree) NormRD= 0.0000000000277 SCF= 29 Eeigen=-1219.0664167992670 (Hartree) NormRD= 0.0000000000275 SCF= 30 Eeigen=-1219.0664166293916 (Hartree) NormRD= 0.0000000000274 SCF= 31 Eeigen=-1219.0664164599480 (Hartree) NormRD= 0.0000000000273 SCF= 32 Eeigen=-1219.0664162909463 (Hartree) NormRD= 0.0000000000271 SCF= 33 Eeigen=-1219.0664161223888 (Hartree) NormRD= 0.0000000000270 SCF= 34 Eeigen=-1219.0664159542507 (Hartree) NormRD= 0.0000000000269 SCF= 35 Eeigen=-1219.0664157865815 (Hartree) NormRD= 0.0000000000268 SCF= 36 Eeigen=-1219.0664156193279 (Hartree) NormRD= 0.0000000000266 SCF= 37 Eeigen=-1219.0664154525264 (Hartree) NormRD= 0.0000000000265 SCF= 38 Eeigen=-1219.0664152861430 (Hartree) NormRD= 0.0000000000264 SCF= 39 Eeigen=-1219.0664151201834 (Hartree) NormRD= 0.0000000000263 SCF= 40 Eeigen=-1219.0664149546787 (Hartree) NormRD= 0.0000000000261 SCF= 41 Eeigen=-1219.0664147895964 (Hartree) NormRD= 0.0000000000260 SCF= 42 Eeigen=-1219.0664146249260 (Hartree) NormRD= 0.0000000000259 SCF= 43 Eeigen=-1219.0664144607051 (Hartree) NormRD= 0.0000000000258 SCF= 44 Eeigen=-1219.0664142969163 (Hartree) NormRD= 0.0000000000256 SCF= 45 Eeigen=-1219.0664141335412 (Hartree) NormRD= 0.0000000000255 SCF= 46 Eeigen=-1219.0664139706148 (Hartree) NormRD= 0.0000000000254 SCF= 47 Eeigen=-1219.0664138080799 (Hartree) NormRD= 0.0000000000253 SCF= 48 Eeigen=-1219.0664136459695 (Hartree) NormRD= 0.0000000000252 SCF= 49 Eeigen=-1219.0664134842755 (Hartree) NormRD= 0.0000000000250 SCF= 50 Eeigen=-1219.0664133230321 (Hartree) NormRD= 0.0000000000249 SCF= 51 Eeigen=-1219.0664131622020 (Hartree) NormRD= 0.0000000000248 SCF= 52 Eeigen=-1219.0664130017719 (Hartree) NormRD= 0.0000000000247 SCF= 53 Eeigen=-1219.0664128417500 (Hartree) NormRD= 0.0000000000246 SCF= 54 Eeigen=-1219.0664126821780 (Hartree) NormRD= 0.0000000000245 SCF= 55 Eeigen=-1219.0664125229976 (Hartree) NormRD= 0.0000000000243 SCF= 56 Eeigen=-1219.0664123642537 (Hartree) NormRD= 0.0000000000242 SCF= 57 Eeigen=-1219.0664122059031 (Hartree) NormRD= 0.0000000000241 SCF= 58 Eeigen=-1219.0664120479842 (Hartree) NormRD= 0.0000000000240 SCF= 59 Eeigen=-1219.0664118904447 (Hartree) NormRD= 0.0000000000239 SCF= 60 Eeigen=-1219.0664117333490 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -402.5140336288877 n= 2 l= 0 -50.3555304493067 n= 2 l= 1 -44.0103199042819 n= 3 l= 0 -6.1633736142409 n= 3 l= 1 -4.2233020031971 n= 3 l= 2 -1.0529996272683 n= 4 l= 0 -0.4121488301328 n= 4 l= 1 -0.1222554853278 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1219.0664117333490 Ekin = 2139.1794210084695 EHart = 903.1351600436191 Exc = -79.6554714217441 Eec = -5061.2360634763900 Etot = Ekin + EHart + Exc + Eec Etot = -2098.5769538460454 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.41215113583173 l mu 0 1 -0.30695043917643 l mu 0 2 0.24394134590136 l mu 0 3 1.05675814569550 l mu 0 4 2.09552304775364 l mu 0 5 3.31393896410978 l mu 0 6 4.68876597438098 l mu 0 7 6.24457602815152 l mu 0 8 8.01858588583140 l mu 0 9 10.01737326705057 l mu 0 10 12.23156002420454 l mu 0 11 14.65689252646972 l mu 0 12 17.29470358386571 l mu 0 13 20.14542661057848 l mu 0 14 23.20748747703676 l mu 1 0 -0.12225709700849 l mu 1 1 -0.17229632997007 l mu 1 2 0.39984828695668 l mu 1 3 1.23025691122553 l mu 1 4 2.28043521201402 l mu 1 5 3.53534933912665 l mu 1 6 4.99999748196262 l mu 1 7 6.68275730302540 l mu 1 8 8.58225213967446 l mu 1 9 10.69279140192608 l mu 1 10 13.01314402638359 l mu 1 11 15.54569923677661 l mu 1 12 18.29112792281455 l mu 1 13 21.24790640779704 l mu 1 14 24.41537277141391 l mu 2 0 -1.05300115921856 l mu 2 1 -0.31174640243673 l mu 2 2 0.12122138742412 l mu 2 3 0.80056419673458 l mu 2 4 1.75453635227098 l mu 2 5 2.96575535345943 l mu 2 6 4.41866699731323 l mu 2 7 6.09572971489996 l mu 2 8 7.98141533384440 l mu 2 9 10.07074733245354 l mu 2 10 12.37377075719250 l mu 2 11 14.90622281949396 l mu 2 12 17.67520327938086 l mu 2 13 20.67574020663838 l mu 2 14 23.89758152451566 l mu 3 0 -0.00288991831202 l mu 3 1 0.42243044463515 l mu 3 2 1.07578956272095 l mu 3 3 1.94450575020039 l mu 3 4 3.03290371866899 l mu 3 5 4.35044845224441 l mu 3 6 5.90382344766298 l mu 3 7 7.69437746270740 l mu 3 8 9.71938508249115 l mu 3 9 11.97378686534855 l mu 3 10 14.45180228207500 l mu 3 11 17.14857915294535 l mu 3 12 20.06147562949795 l mu 3 13 23.19015307186329 l mu 3 14 26.53530713236684 l mu 4 0 0.26437610198955 l mu 4 1 0.85610911509521 l mu 4 2 1.69432110344949 l mu 4 3 2.78411727934026 l mu 4 4 4.09258936740623 l mu 4 5 5.58882863804512 l mu 4 6 7.30325571398703 l mu 4 7 9.25232824902956 l mu 4 8 11.41103720209658 l mu 4 9 13.77682109607411 l mu 4 10 16.35755666428008 l mu 4 11 19.15375824237136 l mu 4 12 22.17010414233754 l mu 4 13 25.40529342763285 l mu 4 14 28.85674037214589 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15