-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = LaNiO3 LATTICE = R LATTICE CONSTANTS ARE = 10.3128250 10.3128250 24.8427270 NUMBER OF ATOMS IN UNITCELL = 4 MODE OF CALCULATION IS = RELA MODUSALL :POS01: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Ni1 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 ATOMIC PARAMETERS FOR Ni1 ENERGY PARAMETERS ARE 0.30 0.30 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.898236E+00 -0.990121E-01 0.719383E-01 0.379912E+00 0.425688E-02 3 3 3 1 0.943609E+00 0.623703E+00 -0.246188E-01 -0.370402E+00 0.123740E-01 2 2 2 2 0.330989E+00 -0.315835E+00 -0.431965E+00 -0.597519E+00 0.143275E+00 0 0 0 3 0.119514E+01 0.161384E+01 -0.542578E-01 -0.352838E+00 0.144203E-02 0 0 0 4 0.138592E+01 0.283935E+01 -0.356756E-01 -0.314166E+00 0.489150E-03 0 0 0 5 0.153531E+01 0.412562E+01 -0.268102E-01 -0.289652E+00 0.234481E-03 0 0 0 6 0.166536E+01 0.549988E+01 -0.213589E-01 -0.271142E+00 0.130546E-03 0 0 0 7 0.178315E+01 0.696522E+01 -0.176273E-01 -0.256193E+00 0.795347E-04 0 0 0 8 0.189211E+01 0.851981E+01 -0.149083E-01 -0.243666E+00 0.515832E-04 0 0 0 1 -0.163254E+00 0.281448E+00 0.593928E+00 0.102300E+01 0.220106E+00 1 1 1 LO COEFFICIENT: l,A,B,C 0 0.77529 9.68047 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22835 8.75220 0.00000 LO COEFFICIENT: l,A,B,C 1 0.16390 0.00000 0.94736 LO COEFFICIENT: l,A,B,C 2 0.96042 0.73591 0.00000 ATOMNUMBER: 1 L Duu1 Dupu1 Duup1 Dupup1 1 -0.59867E-01 -0.20249E+00 0.29405E+00 0.68277E-02 2 0.14380E+01 -0.32289E+00 -0.84957E-01 0.11345E+00 3 -0.78652E+00 -0.32844E-01 -0.77329E+00 -0.15446E-01 4 0.14267E+01 0.70682E-02 -0.21782E+00 0.10130E-02 5 0.21974E+01 0.62460E-02 -0.16201E+00 0.76739E-03 6 0.28688E+01 0.51165E-02 -0.13287E+00 0.53563E-03 7 0.35037E+01 0.42119E-02 -0.11365E+00 0.38368E-03 8 0.41202E+01 0.35155E-02 -0.99675E-01 0.28342E-03 L Duu2 Dupu2 Duup2 Dupup2 1 -0.51849E+00 -0.11157E+00 0.26197E+00 -0.78201E-03 2 0.16755E+00 -0.15164E+00 -0.26419E+00 -0.92478E-01 3 0.98871E+00 -0.41222E+00 -0.71093E-01 0.76224E-01 4 0.22354E+01 -0.53552E-02 -0.14309E+00 0.35179E-02 5 0.29057E+01 -0.15828E-02 -0.12152E+00 0.16072E-02 6 0.35371E+01 -0.68336E-03 -0.10569E+00 0.93398E-03 7 0.41505E+01 -0.34477E-03 -0.93678E-01 0.60432E-03 8 0.47537E+01 -0.18720E-03 -0.84223E-01 0.41753E-03 L Ruu Rupu Ruup Rupup 1 -0.97887E+00 0.10341E-01 0.33404E-02 -0.56709E-02 2 -0.33528E+00 0.10609E+00 -0.31638E+00 0.54273E-02 3 0.49085E+00 -0.17979E+00 0.25088E-01 0.46860E-02 4 0.64760E+00 -0.94716E-03 0.41929E-02 0.63121E-03 5 0.63257E+00 -0.18369E-03 0.20166E-02 0.24409E-03 6 0.62320E+00 -0.58712E-04 0.11890E-02 0.12220E-03 7 0.61671E+00 -0.22790E-04 0.77553E-03 0.69531E-04 8 0.61190E+00 -0.93616E-05 0.53927E-03 0.42921E-04 L Duul1 Duul2 Dulup1 Dulup2 1 0.00000E+00 -0.91210E-01 -0.21251E-01 0.00000E+00 2 0.67778E+00 0.00000E+00 0.00000E+00 0.80603E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dupul1 Dupul2 Dulu1 Dulu2 1 0.00000E+00 -0.91210E-01 0.15063E+01 0.00000E+00 2 -0.30631E+00 0.00000E+00 0.00000E+00 0.14384E+01 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dulul1 Dulul2 Ruul Rulu 1 0.00000E+00 0.00000E+00 0.00000E+00 -0.43088E+00 2 0.00000E+00 0.00000E+00 -0.11387E+01 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Rupul Rulup Rulul 1 0.00000E+00 0.38643E-01 0.00000E+00 2 -0.14430E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 CPUTIM FOR ATOMIC INTEGRALS . 0.00 :POS02: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM Ni2 EQUIV ATOM 1 POSITION: 0.500 0.500 0.500 ATOMIC PARAMETERS FOR Ni2 ENERGY PARAMETERS ARE 0.30 0.30 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.898200E+00 -0.988338E-01 0.719459E-01 0.379914E+00 0.425676E-02 3 3 3 1 0.943607E+00 0.623519E+00 -0.246449E-01 -0.370416E+00 0.123681E-01 2 2 2 2 0.330677E+00 -0.316219E+00 -0.432084E+00 -0.597466E+00 0.143350E+00 0 0 0 3 0.119512E+01 0.161370E+01 -0.542606E-01 -0.352843E+00 0.144221E-02 0 0 0 4 0.138590E+01 0.283923E+01 -0.356765E-01 -0.314168E+00 0.489183E-03 0 0 0 5 0.153530E+01 0.412552E+01 -0.268107E-01 -0.289653E+00 0.234492E-03 0 0 0 6 0.166535E+01 0.549979E+01 -0.213592E-01 -0.271143E+00 0.130550E-03 0 0 0 7 0.178315E+01 0.696513E+01 -0.176275E-01 -0.256194E+00 0.795367E-04 0 0 0 8 0.189211E+01 0.851973E+01 -0.149084E-01 -0.243667E+00 0.515843E-04 0 0 0 1 -0.162815E+00 0.282176E+00 0.594027E+00 0.102294E+01 0.220180E+00 1 1 1 LO COEFFICIENT: l,A,B,C 0 0.77534 9.67968 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22863 8.75369 0.00000 LO COEFFICIENT: l,A,B,C 1 0.16349 0.00000 0.94749 LO COEFFICIENT: l,A,B,C 2 0.96049 0.73507 0.00000 ATOMNUMBER: 2 L Duu1 Dupu1 Duup1 Dupup1 1 -0.59863E-01 -0.20244E+00 0.29407E+00 0.68210E-02 2 0.14377E+01 -0.32309E+00 -0.84879E-01 0.11349E+00 3 -0.78708E+00 -0.32859E-01 -0.77331E+00 -0.15449E-01 4 0.14266E+01 0.70683E-02 -0.21783E+00 0.10130E-02 5 0.21974E+01 0.62461E-02 -0.16201E+00 0.76741E-03 6 0.28687E+01 0.51166E-02 -0.13287E+00 0.53564E-03 7 0.35036E+01 0.42120E-02 -0.11365E+00 0.38368E-03 8 0.41202E+01 0.35155E-02 -0.99676E-01 0.28342E-03 L Duu2 Dupu2 Duup2 Dupup2 1 -0.51843E+00 -0.11155E+00 0.26199E+00 -0.78499E-03 2 0.16728E+00 -0.15167E+00 -0.26424E+00 -0.92457E-01 3 0.98836E+00 -0.41239E+00 -0.71041E-01 0.76254E-01 4 0.22353E+01 -0.53560E-02 -0.14309E+00 0.35183E-02 5 0.29056E+01 -0.15829E-02 -0.12153E+00 0.16072E-02 6 0.35370E+01 -0.68342E-03 -0.10569E+00 0.93402E-03 7 0.41505E+01 -0.34480E-03 -0.93679E-01 0.60433E-03 8 0.47537E+01 -0.18722E-03 -0.84224E-01 0.41754E-03 L Ruu Rupu Ruup Rupup 1 -0.97885E+00 0.10333E-01 0.33377E-02 -0.56692E-02 2 -0.33542E+00 0.10606E+00 -0.31642E+00 0.54175E-02 3 0.49073E+00 -0.17988E+00 0.25093E-01 0.46848E-02 4 0.64760E+00 -0.94740E-03 0.41932E-02 0.63127E-03 5 0.63257E+00 -0.18374E-03 0.20167E-02 0.24411E-03 6 0.62320E+00 -0.58725E-04 0.11890E-02 0.12221E-03 7 0.61671E+00 -0.22795E-04 0.77555E-03 0.69533E-04 8 0.61190E+00 -0.93643E-05 0.53928E-03 0.42922E-04 L Duul1 Duul2 Dulup1 Dulup2 1 0.00000E+00 -0.91218E-01 -0.21134E-01 0.00000E+00 2 0.67806E+00 0.00000E+00 0.00000E+00 0.80594E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dupul1 Dupul2 Dulu1 Dulu2 1 0.00000E+00 -0.91218E-01 0.15062E+01 0.00000E+00 2 -0.30670E+00 0.00000E+00 0.00000E+00 0.14389E+01 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dulul1 Dulul2 Ruul Rulu 1 0.00000E+00 0.00000E+00 0.00000E+00 -0.43113E+00 2 0.00000E+00 0.00000E+00 -0.11389E+01 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Rupul Rulup Rulul 1 0.00000E+00 0.38635E-01 0.00000E+00 2 -0.14432E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 CPUTIM FOR ATOMIC INTEGRALS . 0.00 :POS03: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 NOT EQUIV ATOM La1 EQUIV ATOM 1 POSITION: 0.750 0.750 0.750 EQUIV ATOM 2 POSITION: 0.250 0.250 0.250 ATOMIC PARAMETERS FOR La1 ENERGY PARAMETERS ARE -1.65 -0.35 0.41 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.176382E+00 -0.249440E+00 -0.327375E+00 -0.466302E+00 0.175831E+00 4 4 4 1 -0.218711E+00 0.317593E+00 0.256221E+00 0.377422E+00 0.108088E+00 3 3 3 2 0.473821E+00 -0.457838E-03 -0.130853E+00 -0.345832E+00 0.268293E-01 2 2 2 3 0.447393E+00 0.239796E+00 -0.341605E+00 -0.549513E+00 0.306892E+00 0 0 0 4 0.780142E+00 0.103492E+01 -0.493145E-01 -0.275522E+00 0.303714E-02 0 0 0 5 0.881414E+00 0.159497E+01 -0.345046E-01 -0.248395E+00 0.119510E-02 0 0 0 6 0.963657E+00 0.217642E+01 -0.267324E-01 -0.230456E+00 0.616234E-03 0 0 0 7 0.103608E+01 0.278936E+01 -0.217450E-01 -0.216728E+00 0.360702E-03 0 0 0 8 0.110207E+01 0.343579E+01 -0.182340E-01 -0.205551E+00 0.228409E-03 0 0 0 0 -0.408345E+00 -0.591904E+00 -0.169390E+00 0.155863E+00 0.139434E+00 5 5 5 1 -0.405666E-01 0.531585E+00 0.287863E+00 0.268700E+00 0.146798E+00 3 3 3 LO COEFFICIENT: l,A,B,C 0 0.97542 0.52553 0.00000 LO COEFFICIENT: l,A,B,C 0 0.75746 0.00000 0.32718 LO COEFFICIENT: l,A,B,C 1 0.96280 0.82185 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22603 0.00000 -1.21864 LO COEFFICIENT: l,A,B,C 2 0.86010 3.11443 0.00000 ATOMNUMBER: 3 L Duu1 Dupu1 Duup1 Dupup1 1 0.87709E+00 -0.11610E+00 0.83841E+00 -0.13780E+00 2 0.83940E+00 -0.38336E-01 0.78909E+00 -0.14877E-01 3 0.50509E+00 0.26136E+00 -0.31011E+00 0.23516E+00 4 0.17294E+00 -0.16992E-01 -0.93152E+00 -0.22851E-01 5 0.13768E+01 0.85174E-02 -0.25740E+00 0.22981E-02 6 0.19063E+01 0.72747E-02 -0.20020E+00 0.16534E-02 7 0.23788E+01 0.60128E-02 -0.16775E+00 0.11730E-02 8 0.28271E+01 0.50140E-02 -0.14557E+00 0.85792E-03 L Duu2 Dupu2 Duup2 Dupup2 1 0.43887E+00 -0.28321E+00 0.59011E+00 -0.20849E+00 2 -0.29481E+00 -0.86930E-01 0.34687E+00 -0.12936E+00 3 0.16005E+00 -0.48355E-01 -0.87474E+00 0.80159E-02 4 0.11648E+01 -0.43224E+00 -0.15203E+00 0.10912E+00 5 0.19276E+01 -0.62908E-02 -0.18026E+00 0.61370E-02 6 0.24003E+01 -0.23157E-02 -0.15499E+00 0.31285E-02 7 0.28472E+01 -0.11341E-02 -0.13633E+00 0.19218E-02 8 0.32810E+01 -0.63288E-03 -0.12197E+00 0.12923E-02 L Ruu Rupu Ruup Rupup 1 -0.77530E+00 -0.59083E-01 -0.99055E-01 -0.82694E-01 2 -0.58831E+00 0.19272E-01 -0.66946E-01 -0.30149E-01 3 0.31409E+00 0.65283E-03 -0.18703E+00 0.14765E-01 4 0.39580E+00 -0.13106E+00 0.17203E-01 0.82580E-02 5 0.44538E+00 -0.75585E-03 0.37450E-02 0.97359E-03 6 0.43770E+00 -0.18804E-03 0.19669E-02 0.42343E-03 7 0.43266E+00 -0.69104E-04 0.12177E-02 0.22664E-03 8 0.42905E+00 -0.30201E-04 0.82211E-03 0.13530E-03 L Duul1 Duul2 Dulup1 Dulup2 1 0.20569E+01 -0.40549E+00 0.71873E+00 -0.14881E-01 2 0.13512E+01 0.00000E+00 0.00000E+00 0.24679E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dupul1 Dupul2 Dulu1 Dulu2 1 -0.18595E+00 -0.40549E+00 0.76905E+00 -0.27507E+00 2 -0.41752E-01 0.00000E+00 0.00000E+00 -0.34922E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dulul1 Dulul2 Ruul Rulu 1 0.18672E+01 -0.25065E+00 -0.61806E+00 -0.82574E+00 2 0.00000E+00 0.00000E+00 -0.55950E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Rupul Rulup Rulul 1 -0.21862E+00 -0.11598E+00 -0.75722E+00 2 -0.86301E-01 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 CPUTIM FOR ATOMIC INTEGRALS . 0.01 :POS04: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 NOT EQUIV ATOM O 1 EQUIV ATOM 1 POSITION: 0.750 0.204 0.296 EQUIV ATOM 2 POSITION: 0.296 0.750 0.204 EQUIV ATOM 3 POSITION: 0.204 0.296 0.750 EQUIV ATOM 4 POSITION: 0.250 0.796 0.704 EQUIV ATOM 5 POSITION: 0.704 0.250 0.796 EQUIV ATOM 6 POSITION: 0.796 0.704 0.250 ATOMIC PARAMETERS FOR O 1 ENERGY PARAMETERS ARE -0.61 0.30 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.312061E+00 0.455279E+00 0.332918E+00 0.492436E+00 0.892545E-01 1 1 1 1 0.417247E+00 -0.307328E+00 -0.323901E+00 -0.493032E+00 0.942855E-01 0 0 0 2 0.100245E+01 0.872437E+00 -0.720028E-01 -0.367162E+00 0.323428E-02 0 0 0 3 0.118975E+01 0.180317E+01 -0.454039E-01 -0.325365E+00 0.101077E-02 0 0 0 4 0.133536E+01 0.281426E+01 -0.331704E-01 -0.298476E+00 0.454214E-03 0 0 0 5 0.146185E+01 0.392082E+01 -0.258718E-01 -0.278173E+00 0.240425E-03 0 0 0 6 0.157626E+01 0.512090E+01 -0.209963E-01 -0.261832E+00 0.140613E-03 0 0 0 7 0.168190E+01 0.641001E+01 -0.175160E-01 -0.248203E+00 0.881596E-04 0 0 0 8 0.178072E+01 0.778346E+01 -0.149168E-01 -0.236565E+00 0.582334E-04 0 0 0 0 0.163155E-01 0.826695E+00 0.375052E+00 0.294893E+00 0.124322E+00 2 2 2 LO COEFFICIENT: l,A,B,C 0 0.96295 0.90262 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04979 0.00000 0.95232 LO COEFFICIENT: l,A,B,C 1 0.92990 1.19789 0.00000 ATOMNUMBER: 4 L Duu1 Dupu1 Duup1 Dupup1 1 0.53628E+00 -0.25029E+00 0.55952E+00 -0.13288E+00 2 -0.69918E+00 -0.30050E-01 -0.71828E+00 -0.15975E-01 3 0.93979E+00 0.81878E-02 -0.27255E+00 0.14874E-02 4 0.16561E+01 0.77233E-02 -0.19678E+00 0.11929E-02 5 0.22807E+01 0.63581E-02 -0.15821E+00 0.82310E-03 6 0.28745E+01 0.52011E-02 -0.13334E+00 0.57835E-03 7 0.34539E+01 0.43011E-02 -0.11560E+00 0.41904E-03 8 0.40253E+01 0.36054E-02 -0.10218E+00 0.31245E-03 L Duu2 Dupu2 Duup2 Dupup2 1 0.95807E+00 -0.35886E-02 0.74534E+00 -0.77405E-01 2 0.85263E+00 -0.15410E+00 -0.14063E+00 0.72556E-01 3 0.16996E+01 -0.55102E-02 -0.17108E+00 0.65222E-02 4 0.23209E+01 -0.14557E-02 -0.14328E+00 0.27804E-02 5 0.29102E+01 -0.56650E-03 -0.12309E+00 0.15374E-02 6 0.34859E+01 -0.26101E-03 -0.10802E+00 0.95731E-03 7 0.40541E+01 -0.12960E-03 -0.96303E-01 0.64132E-03 8 0.46180E+01 -0.64035E-04 -0.86924E-01 0.45222E-03 L Ruu Rupu Ruup Rupup 1 -0.96041E+00 -0.50417E-01 -0.81948E-01 -0.71486E-01 2 0.60841E+00 -0.95663E-01 0.36121E-01 0.99127E-02 3 0.63396E+00 -0.12985E-02 0.68800E-02 0.13503E-02 4 0.61395E+00 -0.20932E-03 0.31172E-02 0.48037E-03 5 0.60217E+00 -0.57843E-04 0.17569E-02 0.22556E-03 6 0.59430E+00 -0.19914E-04 0.11060E-02 0.12206E-03 7 0.58863E+00 -0.71792E-05 0.74700E-03 0.72354E-04 8 0.58432E+00 -0.20341E-05 0.53047E-03 0.45780E-04 L Duul1 Duul2 Dulup1 Dulup2 1 0.10487E+01 0.00000E+00 0.00000E+00 0.63550E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dupul1 Dupul2 Dulu1 Dulu2 1 -0.35358E+00 0.00000E+00 0.00000E+00 0.91178E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Dulul1 Dulul2 Ruul Rulu 1 0.00000E+00 0.00000E+00 -0.96903E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 L Rupul Rulup Rulul 1 -0.14961E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 CPUTIM FOR ATOMIC INTEGRALS . 0.00 K-POINT 1: [ 0.0500 0.0500 0.0500] NEMIN-MAX: 1 91 NE: 113 K-POINT 2: [ 0.0500 0.0500 0.1500] NEMIN-MAX: 1 91 NE: 114 K-POINT 3: [ 0.0500 0.0500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 4: [ 0.0500 0.0500 0.3500] NEMIN-MAX: 1 93 NE: 113 K-POINT 5: [ 0.0500 0.0500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 6: [ 0.0500 0.0500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 7: [ 0.0500 0.0500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 8: [ 0.0500 0.0500 0.7500] NEMIN-MAX: 1 93 NE: 114 K-POINT 9: [ 0.0500 0.0500 0.8500] NEMIN-MAX: 1 92 NE: 114 K-POINT 10: [ 0.0500 0.0500 0.9500] NEMIN-MAX: 1 91 NE: 115 K-POINT 11: [ 0.0500 0.1500 0.1500] NEMIN-MAX: 1 91 NE: 114 K-POINT 12: [ 0.0500 0.1500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 13: [ 0.0500 0.1500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 14: [ 0.0500 0.1500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 15: [ 0.0500 0.1500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 16: [ 0.0500 0.1500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 17: [ 0.0500 0.1500 0.7500] NEMIN-MAX: 1 93 NE: 114 K-POINT 18: [ 0.0500 0.1500 0.8500] NEMIN-MAX: 1 92 NE: 114 K-POINT 19: [ 0.0500 0.1500 0.9500] NEMIN-MAX: 1 92 NE: 114 K-POINT 20: [ 0.0500 0.2500 0.1500] NEMIN-MAX: 1 92 NE: 114 K-POINT 21: [ 0.0500 0.2500 0.2500] NEMIN-MAX: 1 92 NE: 115 K-POINT 22: [ 0.0500 0.2500 0.3500] NEMIN-MAX: 1 92 NE: 115 K-POINT 23: [ 0.0500 0.2500 0.4500] NEMIN-MAX: 1 92 NE: 115 K-POINT 24: [ 0.0500 0.2500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 25: [ 0.0500 0.2500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 26: [ 0.0500 0.2500 0.7500] NEMIN-MAX: 1 92 NE: 113 K-POINT 27: [ 0.0500 0.2500 0.8500] NEMIN-MAX: 1 93 NE: 115 K-POINT 28: [ 0.0500 0.2500 0.9500] NEMIN-MAX: 1 92 NE: 114 K-POINT 29: [ 0.0500 0.3500 0.1500] NEMIN-MAX: 1 92 NE: 114 K-POINT 30: [ 0.0500 0.3500 0.2500] NEMIN-MAX: 1 92 NE: 115 K-POINT 31: [ 0.0500 0.3500 0.3500] NEMIN-MAX: 1 92 NE: 115 K-POINT 32: [ 0.0500 0.3500 0.4500] NEMIN-MAX: 1 91 NE: 115 K-POINT 33: [ 0.0500 0.3500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 34: [ 0.0500 0.3500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 35: [ 0.0500 0.3500 0.7500] NEMIN-MAX: 1 92 NE: 113 K-POINT 36: [ 0.0500 0.3500 0.8500] NEMIN-MAX: 1 92 NE: 114 K-POINT 37: [ 0.0500 0.3500 0.9500] NEMIN-MAX: 1 93 NE: 114 K-POINT 38: [ 0.0500 0.4500 0.1500] NEMIN-MAX: 1 92 NE: 114 K-POINT 39: [ 0.0500 0.4500 0.2500] NEMIN-MAX: 1 92 NE: 115 K-POINT 40: [ 0.0500 0.4500 0.3500] NEMIN-MAX: 1 91 NE: 115 K-POINT 41: [ 0.0500 0.4500 0.4500] NEMIN-MAX: 1 91 NE: 114 K-POINT 42: [ 0.0500 0.4500 0.5500] NEMIN-MAX: 1 91 NE: 114 K-POINT 43: [ 0.0500 0.4500 0.6500] NEMIN-MAX: 1 93 NE: 114 K-POINT 44: [ 0.0500 0.4500 0.7500] NEMIN-MAX: 1 92 NE: 114 K-POINT 45: [ 0.0500 0.4500 0.8500] NEMIN-MAX: 1 92 NE: 114 K-POINT 46: [ 0.0500 0.4500 0.9500] NEMIN-MAX: 1 92 NE: 114 K-POINT 47: [ 0.0500 0.5500 0.1500] NEMIN-MAX: 1 92 NE: 114 K-POINT 48: [ 0.0500 0.5500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 49: [ 0.0500 0.5500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 50: [ 0.0500 0.5500 0.4500] NEMIN-MAX: 1 91 NE: 114 K-POINT 51: [ 0.0500 0.5500 0.5500] NEMIN-MAX: 1 91 NE: 114 K-POINT 52: [ 0.0500 0.5500 0.6500] NEMIN-MAX: 1 91 NE: 115 K-POINT 53: [ 0.0500 0.5500 0.7500] NEMIN-MAX: 1 92 NE: 115 K-POINT 54: [ 0.0500 0.5500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 55: [ 0.0500 0.5500 0.9500] NEMIN-MAX: 1 92 NE: 114 K-POINT 56: [ 0.0500 0.6500 0.1500] NEMIN-MAX: 1 92 NE: 114 K-POINT 57: [ 0.0500 0.6500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 58: [ 0.0500 0.6500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 59: [ 0.0500 0.6500 0.4500] NEMIN-MAX: 1 93 NE: 114 K-POINT 60: [ 0.0500 0.6500 0.5500] NEMIN-MAX: 1 91 NE: 115 K-POINT 61: [ 0.0500 0.6500 0.6500] NEMIN-MAX: 1 92 NE: 115 K-POINT 62: [ 0.0500 0.6500 0.7500] NEMIN-MAX: 1 92 NE: 115 K-POINT 63: [ 0.0500 0.6500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 64: [ 0.0500 0.6500 0.9500] NEMIN-MAX: 1 93 NE: 114 K-POINT 65: [ 0.0500 0.7500 0.1500] NEMIN-MAX: 1 93 NE: 114 K-POINT 66: [ 0.0500 0.7500 0.2500] NEMIN-MAX: 1 92 NE: 113 K-POINT 67: [ 0.0500 0.7500 0.3500] NEMIN-MAX: 1 92 NE: 113 K-POINT 68: [ 0.0500 0.7500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 69: [ 0.0500 0.7500 0.5500] NEMIN-MAX: 1 92 NE: 115 K-POINT 70: [ 0.0500 0.7500 0.6500] NEMIN-MAX: 1 92 NE: 115 K-POINT 71: [ 0.0500 0.7500 0.7500] NEMIN-MAX: 1 92 NE: 116 K-POINT 72: [ 0.0500 0.7500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 73: [ 0.0500 0.7500 0.9500] NEMIN-MAX: 1 92 NE: 114 K-POINT 74: [ 0.0500 0.8500 0.1500] NEMIN-MAX: 1 92 NE: 114 K-POINT 75: [ 0.0500 0.8500 0.2500] NEMIN-MAX: 1 93 NE: 115 K-POINT 76: [ 0.0500 0.8500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 77: [ 0.0500 0.8500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 78: [ 0.0500 0.8500 0.5500] NEMIN-MAX: 1 92 NE: 115 K-POINT 79: [ 0.0500 0.8500 0.6500] NEMIN-MAX: 1 92 NE: 115 K-POINT 80: [ 0.0500 0.8500 0.7500] NEMIN-MAX: 1 92 NE: 115 K-POINT 81: [ 0.0500 0.8500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 82: [ 0.0500 0.8500 0.9500] NEMIN-MAX: 1 92 NE: 114 K-POINT 83: [ 0.1500 0.1500 0.1500] NEMIN-MAX: 1 91 NE: 114 K-POINT 84: [ 0.1500 0.1500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 85: [ 0.1500 0.1500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 86: [ 0.1500 0.1500 0.4500] NEMIN-MAX: 1 92 NE: 113 K-POINT 87: [ 0.1500 0.1500 0.5500] NEMIN-MAX: 1 92 NE: 113 K-POINT 88: [ 0.1500 0.1500 0.6500] NEMIN-MAX: 1 92 NE: 113 K-POINT 89: [ 0.1500 0.1500 0.7500] NEMIN-MAX: 1 93 NE: 114 K-POINT 90: [ 0.1500 0.1500 0.8500] NEMIN-MAX: 1 92 NE: 114 K-POINT 91: [ 0.1500 0.2500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 92: [ 0.1500 0.2500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 93: [ 0.1500 0.2500 0.4500] NEMIN-MAX: 1 92 NE: 115 K-POINT 94: [ 0.1500 0.2500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 95: [ 0.1500 0.2500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 96: [ 0.1500 0.2500 0.7500] NEMIN-MAX: 1 92 NE: 115 K-POINT 97: [ 0.1500 0.2500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 98: [ 0.1500 0.3500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 99: [ 0.1500 0.3500 0.3500] NEMIN-MAX: 1 92 NE: 115 K-POINT 100: [ 0.1500 0.3500 0.4500] NEMIN-MAX: 1 92 NE: 115 K-POINT 101: [ 0.1500 0.3500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 102: [ 0.1500 0.3500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 103: [ 0.1500 0.3500 0.7500] NEMIN-MAX: 1 92 NE: 114 K-POINT 104: [ 0.1500 0.3500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 105: [ 0.1500 0.4500 0.2500] NEMIN-MAX: 1 92 NE: 115 K-POINT 106: [ 0.1500 0.4500 0.3500] NEMIN-MAX: 1 92 NE: 115 K-POINT 107: [ 0.1500 0.4500 0.4500] NEMIN-MAX: 1 91 NE: 115 K-POINT 108: [ 0.1500 0.4500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 109: [ 0.1500 0.4500 0.6500] NEMIN-MAX: 1 93 NE: 115 K-POINT 110: [ 0.1500 0.4500 0.7500] NEMIN-MAX: 1 92 NE: 114 K-POINT 111: [ 0.1500 0.4500 0.8500] NEMIN-MAX: 1 92 NE: 114 K-POINT 112: [ 0.1500 0.5500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 113: [ 0.1500 0.5500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 114: [ 0.1500 0.5500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 115: [ 0.1500 0.5500 0.5500] NEMIN-MAX: 1 92 NE: 113 K-POINT 116: [ 0.1500 0.5500 0.6500] NEMIN-MAX: 1 91 NE: 114 K-POINT 117: [ 0.1500 0.5500 0.7500] NEMIN-MAX: 1 92 NE: 114 K-POINT 118: [ 0.1500 0.5500 0.8500] NEMIN-MAX: 1 92 NE: 114 K-POINT 119: [ 0.1500 0.6500 0.2500] NEMIN-MAX: 1 92 NE: 114 K-POINT 120: [ 0.1500 0.6500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 121: [ 0.1500 0.6500 0.4500] NEMIN-MAX: 1 93 NE: 115 K-POINT 122: [ 0.1500 0.6500 0.5500] NEMIN-MAX: 1 91 NE: 114 K-POINT 123: [ 0.1500 0.6500 0.6500] NEMIN-MAX: 1 91 NE: 113 K-POINT 124: [ 0.1500 0.6500 0.7500] NEMIN-MAX: 1 92 NE: 115 K-POINT 125: [ 0.1500 0.6500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 126: [ 0.1500 0.7500 0.2500] NEMIN-MAX: 1 92 NE: 115 K-POINT 127: [ 0.1500 0.7500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 128: [ 0.1500 0.7500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 129: [ 0.1500 0.7500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 130: [ 0.1500 0.7500 0.6500] NEMIN-MAX: 1 92 NE: 115 K-POINT 131: [ 0.1500 0.7500 0.7500] NEMIN-MAX: 1 92 NE: 115 K-POINT 132: [ 0.1500 0.7500 0.8500] NEMIN-MAX: 1 92 NE: 115 K-POINT 133: [ 0.2500 0.2500 0.2500] NEMIN-MAX: 1 93 NE: 112 K-POINT 134: [ 0.2500 0.2500 0.3500] NEMIN-MAX: 1 93 NE: 114 K-POINT 135: [ 0.2500 0.2500 0.4500] NEMIN-MAX: 1 92 NE: 113 K-POINT 136: [ 0.2500 0.2500 0.5500] NEMIN-MAX: 1 92 NE: 113 K-POINT 137: [ 0.2500 0.2500 0.6500] NEMIN-MAX: 1 92 NE: 113 K-POINT 138: [ 0.2500 0.2500 0.7500] NEMIN-MAX: 1 92 NE: 113 K-POINT 139: [ 0.2500 0.3500 0.3500] NEMIN-MAX: 1 93 NE: 114 K-POINT 140: [ 0.2500 0.3500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 141: [ 0.2500 0.3500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 142: [ 0.2500 0.3500 0.6500] NEMIN-MAX: 1 92 NE: 113 K-POINT 143: [ 0.2500 0.3500 0.7500] NEMIN-MAX: 1 92 NE: 113 K-POINT 144: [ 0.2500 0.4500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 145: [ 0.2500 0.4500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 146: [ 0.2500 0.4500 0.5500] NEMIN-MAX: 1 92 NE: 114 K-POINT 147: [ 0.2500 0.4500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 148: [ 0.2500 0.4500 0.7500] NEMIN-MAX: 1 92 NE: 114 K-POINT 149: [ 0.2500 0.5500 0.3500] NEMIN-MAX: 1 92 NE: 114 K-POINT 150: [ 0.2500 0.5500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 151: [ 0.2500 0.5500 0.5500] NEMIN-MAX: 1 93 NE: 114 K-POINT 152: [ 0.2500 0.5500 0.6500] NEMIN-MAX: 1 93 NE: 114 K-POINT 153: [ 0.2500 0.5500 0.7500] NEMIN-MAX: 1 92 NE: 114 K-POINT 154: [ 0.2500 0.6500 0.3500] NEMIN-MAX: 1 92 NE: 113 K-POINT 155: [ 0.2500 0.6500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 156: [ 0.2500 0.6500 0.5500] NEMIN-MAX: 1 93 NE: 114 K-POINT 157: [ 0.2500 0.6500 0.6500] NEMIN-MAX: 1 92 NE: 113 K-POINT 158: [ 0.2500 0.6500 0.7500] NEMIN-MAX: 1 92 NE: 113 K-POINT 159: [ 0.3500 0.3500 0.3500] NEMIN-MAX: 1 93 NE: 112 K-POINT 160: [ 0.3500 0.3500 0.4500] NEMIN-MAX: 1 92 NE: 114 K-POINT 161: [ 0.3500 0.3500 0.5500] NEMIN-MAX: 1 92 NE: 113 K-POINT 162: [ 0.3500 0.3500 0.6500] NEMIN-MAX: 1 92 NE: 113 K-POINT 163: [ 0.3500 0.4500 0.4500] NEMIN-MAX: 1 92 NE: 113 K-POINT 164: [ 0.3500 0.4500 0.5500] NEMIN-MAX: 1 92 NE: 113 K-POINT 165: [ 0.3500 0.4500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 166: [ 0.3500 0.5500 0.4500] NEMIN-MAX: 1 92 NE: 113 K-POINT 167: [ 0.3500 0.5500 0.5500] NEMIN-MAX: 1 92 NE: 113 K-POINT 168: [ 0.3500 0.5500 0.6500] NEMIN-MAX: 1 92 NE: 114 K-POINT 169: [ 0.4500 0.4500 0.4500] NEMIN-MAX: 1 92 NE: 112 K-POINT 170: [ 0.4500 0.4500 0.5500] NEMIN-MAX: 1 92 NE: 112 =====>>> CPU TIME SUMMARY MATRIX ELEMENTS: 0.0 ... 0. PERCENT TOTAL : 195.0 ... 100. PERCENT