-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 56 NOT EQUIV ATOM Np LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM O LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.250 0.250 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.750 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 0 MB iff1-3,faciff 80 80 80 2.00000000000000 allocation of cfft,cfft1,ust,fft: 49 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 1.164326569 0.000000000 L= 4 M= 0 SPHERE MM = 0.561640121 0.000000000 L= 4 M= 4 SPHERE MM = 0.335644171 0.000000000 L= 6 M= 0 SPHERE MM = -0.678460216 0.000000000 L= 6 M= 4 SPHERE MM = 1.269282840 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = -0.135097278 0.000000000 L= 4 M= 0 SPHERE MM = 0.158930754 0.000000000 L= 4 M= 4 SPHERE MM = 0.094979292 0.000000000 L= 6 M= 0 SPHERE MM = -0.117040298 0.000000000 L= 6 M= 4 SPHERE MM = 0.218962348 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.220828278 ATOM= 1 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 3.279278348 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.577085891 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.344874756 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.699636055 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.308899218 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.108388759 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.157969797 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.094405010 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.118875746 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.222396173 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.219564127 ATOM= 1 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 4.443604917 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.015445770 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.009230585 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.021175838 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.039616378 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.009230585 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.039616378 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.973291481 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000960957 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000574282 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.001835448 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.003433825 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001264151 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000574282 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.003433825 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001264151 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =28.06897 amass, r0: 237.000000000000 1.403357700569627E-004 nuc: 28 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19790E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80362E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.773065608895904 -0.772574237253248 4 -0.773851222042016 -0.773276042853817 6 -0.774172626629770 -0.773571754637030 8 -0.773539996105792 -0.772994549721695 10 -0.772929624332936 -0.772455627718080 12 -0.773328351585524 -0.772805753244803 14 -0.774086719203979 -0.773492203629172 16 -0.774020694902371 -0.773431319834183 18 -0.773230556638165 -0.772719215542849 20 -0.772957698582818 -0.772480048113319 22 -0.773647634510136 -0.773091377165733 24 -0.774190263450074 -0.773588133312243 26 -0.773752359041463 -0.773186116704453 28 -0.773003505246083 -0.772519967427033 30 -0.773142077865364 -0.772641296347873 32 -0.773941487005782 -0.773358568602236 34 -0.774137809823022 -0.773539468471272 36 -0.773432525480805 -0.772898419921610 38 -0.784877843964669 -0.779331787368850 40 -0.789640753203370 -0.788456261233807 42 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-0.709790656957950 -0.700541898094844 340 -0.712030781036803 -0.703080501016791 342 -0.726856392040394 -0.721198411942725 344 -0.749958878293873 -0.756507923881810 346 -0.786242601121440 -0.794967372115931 348 -0.805562903836592 -0.810536338883982 350 -0.781541641806561 -0.790891687716029 352 -0.746472599743327 -0.751441175995484 354 -0.724418861179818 -0.717927236437203 356 -0.711084750766916 -0.702008179531811 358 -0.710340620627022 -0.701165145339167 360 -0.722100037753846 -0.714952811424784 362 -0.743250807078806 -0.746490890302867 364 -0.776672859283652 -0.786491842183651 366 -0.804796197550230 -0.809943564512292 368 -0.790652274301041 -0.798665295065338 370 -0.753747864100872 -0.761644416337334 372 -0.719091123527060 -0.715915925041474 374 -0.717144278374815 -0.709923922307506 376 -0.716555712023157 -0.708362054256017 378 -0.717778297469910 -0.711731040662411 380 -0.719938048906891 -0.718911305806175 382 -0.722147171167137 -0.727066399795571 384 -0.723735647300606 -0.732347958915316 386 -0.723611546762715 -0.731964168589098 388 -0.721885124257948 -0.726125066307379 390 -0.719654399299080 -0.717886687876270 392 -0.717549071274317 -0.711062087004268 394 -0.716524700927688 -0.708282655361828 396 -0.717336859328285 -0.710458655913851 398 -0.719371715527746 -0.716885988994272 400 -0.721616671569775 -0.725145333412840 402 -0.723460744144742 -0.731491092568113 404 -0.723830825239078 -0.732638944623924 406 -0.722400958215825 -0.727961480263380 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.66330E-02 ATOM 2 LARGEST SIGMA AT R(779)= 2.028 and MAX DIFF: 0.69043E-02 0.20829E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.83092E+00 0.00000E+00 -0.83092E+00 0.00000E+00 0 0 1 0.98440E-16 0.56541E-16 0.98440E-16 0.56541E-16 0 0 2 0.22276E-01 -0.86542E-16 0.22276E-01 -0.86542E-16 0 0 3 0.22108E-15 0.79944E-16 0.22108E-15 0.79944E-16 0 0 4 0.22306E-02 -0.38108E-16 0.22306E-02 -0.38108E-16 0 0 5 0.58860E-16 -0.88133E-16 0.58860E-16 -0.88133E-16 0 0 6 -0.11803E-02 -0.50029E-16 -0.11803E-02 -0.50029E-16 0 0 7 -0.11657E-15 0.30201E-16 -0.11657E-15 0.30201E-16 0 0 8 -0.64508E-03 -0.69528E-16 -0.64508E-03 -0.69528E-16 0 0 9 -0.10829E-15 -0.15640E-16 -0.10829E-15 -0.15640E-16 0 0 10 -0.60525E-03 -0.98296E-16 -0.60525E-03 -0.98296E-16 0 0 11 0.95527E-16 -0.56553E-16 0.95527E-16 -0.56553E-16 0 0 12 -0.54860E-03 0.11563E-15 -0.54860E-03 0.11563E-15 0 0 13 0.19266E-15 -0.13149E-15 0.19266E-15 -0.13149E-15 0 0 14 -0.42979E-03 0.55067E-16 -0.42979E-03 0.55067E-16 0 0 15 -0.12335E-15 -0.14652E-15 -0.12335E-15 -0.14652E-15 0 0 16 -0.33107E-03 -0.10267E-15 -0.33107E-03 -0.10267E-15 0 0 17 -0.21193E-15 0.18202E-15 -0.21193E-15 0.18202E-15 0 0 18 -0.23950E-03 -0.24432E-15 -0.23950E-03 -0.24432E-15 0 0 19 -0.10507E-15 0.10191E-15 -0.10507E-15 0.10191E-15 0 0 20 -0.17111E-03 -0.92355E-16 -0.17111E-03 -0.92355E-16 0 0 21 0.12670E-15 -0.10917E-15 0.12670E-15 -0.10917E-15 0 0 22 -0.11848E-03 0.21158E-15 -0.11848E-03 0.21158E-15 0 0 23 0.22761E-15 -0.27355E-15 0.22761E-15 -0.27355E-15 0 0 24 -0.80880E-04 0.98999E-16 -0.80880E-04 0.98999E-16 0 0 25 -0.19127E-15 -0.18682E-15 -0.19127E-15 -0.18682E-15 0 0 26 -0.54437E-04 -0.19830E-15 -0.54437E-04 -0.19830E-15 0 0 27 -0.18100E-15 0.29151E-15 -0.18100E-15 0.29151E-15 0 0 28 -0.36242E-04 -0.29394E-15 -0.36242E-04 -0.29394E-15 0 0 29 -0.10088E-15 0.16330E-15 -0.10088E-15 0.16330E-15 0 0 30 -0.23989E-04 -0.69802E-17 -0.23989E-04 -0.69802E-17 0 0 31 0.58287E-16 -0.23126E-15 0.58287E-16 -0.23126E-15 0 0 32 -0.15885E-04 0.34745E-15 -0.15885E-04 0.34745E-15 0 0 33 0.88590E-16 -0.34748E-15 0.88590E-16 -0.34748E-15 0 0 34 -0.10673E-04 0.16441E-15 -0.10673E-04 0.16441E-15 0 0 35 -0.26294E-15 -0.76397E-17 -0.26294E-15 -0.76397E-17 0 0 36 -0.74902E-05 -0.40323E-15 -0.74902E-05 -0.40323E-15 0 0 37 -0.41523E-16 0.42609E-15 -0.41523E-16 0.42609E-15 0 0 38 -0.57824E-05 0.52024E-17 -0.57824E-05 0.52024E-17 0 0 39 -0.44681E-16 0.23223E-15 -0.44681E-16 0.23223E-15 0 0 40 -0.52457E-05 -0.18572E-19 -0.52457E-05 -0.18572E-19 0 0 41 -0.44681E-16 -0.23223E-15 -0.44681E-16 -0.23223E-15 0 0 42 -0.57824E-05 -0.49503E-17 -0.57824E-05 -0.49503E-17 0 0 43 -0.41523E-16 -0.42609E-15 -0.41523E-16 -0.42609E-15 0 0 44 -0.74902E-05 0.40323E-15 -0.74902E-05 0.40323E-15 0 0 45 -0.26294E-15 0.76397E-17 -0.26294E-15 0.76397E-17 0 0 46 -0.10673E-04 -0.16369E-15 -0.10673E-04 -0.16369E-15 0 0 47 0.88590E-16 0.34748E-15 0.88590E-16 0.34748E-15 0 0 48 -0.15885E-04 -0.34745E-15 -0.15885E-04 -0.34745E-15 0 0 49 0.58287E-16 0.23126E-15 0.58287E-16 0.23126E-15 0 0 50 -0.23989E-04 0.68203E-17 -0.23989E-04 0.68203E-17 0 0 51 -0.10088E-15 -0.16330E-15 -0.10088E-15 -0.16330E-15 0 0 52 -0.36242E-04 0.29395E-15 -0.36242E-04 0.29395E-15 0 0 53 -0.18100E-15 -0.29151E-15 -0.18100E-15 -0.29151E-15 0 0 54 -0.54437E-04 0.19812E-15 -0.54437E-04 0.19812E-15 0 0 55 -0.19127E-15 0.18682E-15 -0.19127E-15 0.18682E-15 0 0 56 -0.80880E-04 -0.99026E-16 -0.80880E-04 -0.99026E-16 0 0 57 0.22761E-15 0.27355E-15 0.22761E-15 0.27355E-15 0 0 58 -0.11848E-03 -0.21076E-15 -0.11848E-03 -0.21076E-15 0 0 59 0.12670E-15 0.10917E-15 0.12670E-15 0.10917E-15 0 0 60 -0.17111E-03 0.92385E-16 -0.17111E-03 0.92385E-16 0 0 61 -0.10507E-15 -0.10191E-15 -0.10507E-15 -0.10191E-15 0 0 62 -0.23950E-03 0.24411E-15 -0.23950E-03 0.24411E-15 0 0 63 -0.21193E-15 -0.18202E-15 -0.21193E-15 -0.18202E-15 0 0 64 -0.33107E-03 0.10267E-15 -0.33107E-03 0.10267E-15 0 0 65 -0.12335E-15 0.14652E-15 -0.12335E-15 0.14652E-15 0 0 66 -0.42979E-03 -0.53533E-16 -0.42979E-03 -0.53533E-16 0 0 67 0.19266E-15 0.13149E-15 0.19266E-15 0.13149E-15 0 0 68 -0.54860E-03 -0.11554E-15 -0.54860E-03 -0.11554E-15 0 0 69 0.95527E-16 0.56553E-16 0.95527E-16 0.56553E-16 0 0 70 -0.60525E-03 0.99206E-16 -0.60525E-03 0.99206E-16 0 0 71 -0.10829E-15 0.15640E-16 -0.10829E-15 0.15640E-16 0 0 72 -0.64508E-03 0.69573E-16 -0.64508E-03 0.69573E-16 0 0 73 -0.11657E-15 -0.30201E-16 -0.11657E-15 -0.30201E-16 0 0 74 -0.11803E-02 0.50452E-16 -0.11803E-02 0.50452E-16 0 0 75 0.58860E-16 0.88133E-16 0.58860E-16 0.88133E-16 0 0 76 0.22306E-02 0.37965E-16 0.22306E-02 0.37965E-16 0 0 77 0.22108E-15 -0.79944E-16 0.22108E-15 -0.79944E-16 0 0 78 0.22276E-01 0.82435E-16 0.22276E-01 0.82435E-16 0 0 79 0.98440E-16 -0.56541E-16 0.98440E-16 -0.56541E-16 v-mean, v0,u0 (0.152421463131129,-4.505856417409982E-017) (5.606167914046306E-003,-4.505856417409982E-017) (141.301541968717,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Np L= 0 :-10556.373035 52523.157988 SPHERE CHARGE L= 4 : -0.000288 -0.001009 SPHERE CHARGE L= 6 : 0.000013 -0.000552 SPHERE CHARGE TOTAL= -10556.373310 SPHERE= 2 O L= 0 : -38.704012 87.556302 SPHERE CHARGE L= 4 : 0.000839 0.000766 SPHERE CHARGE L= 6 : 0.000077 0.000057 SPHERE CHARGE L= 3 : 0.005893 0.009064 SPHERE CHARGE TOTAL= -38.697203 SPHERE= 3 O L= 0 : -38.704012 87.556302 SPHERE CHARGE L= 4 : 0.000839 0.000766 SPHERE CHARGE L= 6 : 0.000077 0.000057 SPHERE CHARGE L= 3 : 0.005893 0.009064 SPHERE CHARGE TOTAL= -38.697203 PLANE WAVE CONTRIBUTION TOTAL= -0.396080 2. CONSTANT TERMS (H) SPHERE 1 Np = -86.620649 SPHERE 2 O = -1.372512 -------------------------------------------------------------------------------- TOTAL VALUE = -10722.156956 (H) :DEN : DENSITY INTEGRALS = -21444.313913 :DEN : DENSITY INTEGRALS = -21444.313913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00596 -3.00596 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71371 -3.00596 -0.70775 v5,v5c,v5x -3.71371 -3.00596 -0.70775 :VZERY:v0,v0c,v0x -0.83092 0.00000 -0.83092 v5,v5c,v5x -0.83092 0.00000 -0.83092 :VZERX:v0,v0c,v0x -0.83092 0.00000 -0.83092 v5,v5c,v5x -0.83092 0.00000 -0.83092 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.9 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.4 47. PERCENT TIME XCPOT INTERST : 1.3 44. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.1 4. PERCENT