-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 71 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 N 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: 0.500 0.500 0.500 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 72 72 72 2.00000000000000 allocation of cfft,cfft1,ust,fft: 35 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 = 0.931688526 0.000000000 L= 4 M= 0 SPHERE MM = -0.412347760 0.000000000 L= 4 M= 4 SPHERE MM = -0.246424920 0.000000000 L= 6 M= 0 SPHERE MM = -0.340062091 0.000000000 L= 6 M= 4 SPHERE MM = 0.636197917 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.182666116 0.000000000 L= 4 M= 0 SPHERE MM = -0.295344721 0.000000000 L= 4 M= 4 SPHERE MM = -0.176502230 0.000000000 L= 6 M= 0 SPHERE MM = -0.096445880 0.000000000 L= 6 M= 4 SPHERE MM = 0.180433719 0.000000000 ATOM= 1 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.744832375 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.357054115 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.213380706 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.287537001 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.537932519 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.002340626 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.249324046 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.148999629 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.082904715 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.155100535 0.000000000 ATOM= 1 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.676520901 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.055293645 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.033044214 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.052525090 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.098265399 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.033044214 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.098265399 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.819674509 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.046020676 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.027502601 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.013541165 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.025333184 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.027502601 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.025333184 0.000000000 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 =29.26293 amass, r0: 237.000000000000 1.403357700569627E-004 nuc: 168 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51715E+00 amass, r0: 14.0000000000000 5.465479612470169E-005 nuc: 1 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90790E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.885125849258695 -0.881142406004557 4 -0.885267406940921 -0.881340740637919 6 -0.885327053186851 -0.881424310629462 8 -0.885210628489378 -0.881261188925724 10 -0.885101925033808 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-0.902651256084782 402 -0.904250463394562 -0.902784559155104 404 -0.904280842942170 -0.902818178896864 406 -0.904173195850235 -0.902699041791845 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.23020E-02 ATOM 2 LARGEST SIGMA AT R(778)= 2.079 and MAX DIFF: 0.27139E-02 0.55991E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.88014E+00 0.00000E+00 -0.88014E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.89947E-01 0.20539E-16 -0.89947E-01 0.20539E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.56622E-02 0.22408E-16 0.56622E-02 0.22408E-16 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 0.59259E-03 0.71959E-17 0.59259E-03 0.71959E-17 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 -0.51918E-03 -0.58629E-17 -0.51918E-03 -0.58629E-17 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.27911E-03 0.93778E-17 0.27911E-03 0.93778E-17 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 -0.57374E-04 -0.42547E-17 -0.57374E-04 -0.42547E-17 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 -0.59498E-04 0.62776E-17 -0.59498E-04 0.62776E-17 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 0.10438E-03 -0.61851E-17 0.10438E-03 -0.61851E-17 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 -0.10649E-03 0.38987E-16 -0.10649E-03 0.38987E-16 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 0.89191E-04 -0.15098E-16 0.89191E-04 -0.15098E-16 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 -0.66608E-04 0.29718E-16 -0.66608E-04 0.29718E-16 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 0.45763E-04 -0.42166E-17 0.45763E-04 -0.42166E-17 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 -0.29316E-04 -0.43876E-17 -0.29316E-04 -0.43876E-17 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.17570E-04 0.24084E-16 0.17570E-04 0.24084E-16 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 -0.98235E-05 0.72911E-17 -0.98235E-05 0.72911E-17 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 0.51255E-05 -0.30214E-16 0.51255E-05 -0.30214E-16 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 -0.26582E-05 0.42137E-16 -0.26582E-05 0.42137E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 0.18955E-05 0.00000E+00 0.18955E-05 0.00000E+00 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 -0.26582E-05 -0.44643E-16 -0.26582E-05 -0.44643E-16 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 0.51255E-05 0.32155E-16 0.51255E-05 0.32155E-16 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 -0.98235E-05 -0.72911E-17 -0.98235E-05 -0.72911E-17 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 0.17570E-04 -0.22596E-16 0.17570E-04 -0.22596E-16 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 -0.29316E-04 0.48471E-17 -0.29316E-04 0.48471E-17 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 0.45763E-04 0.42737E-17 0.45763E-04 0.42737E-17 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 -0.66608E-04 -0.27227E-16 -0.66608E-04 -0.27227E-16 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 0.89191E-04 0.13309E-16 0.89191E-04 0.13309E-16 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 -0.10649E-03 -0.38987E-16 -0.10649E-03 -0.38987E-16 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 0.10438E-03 -0.53514E-17 0.10438E-03 -0.53514E-17 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 -0.59498E-04 -0.92688E-17 -0.59498E-04 -0.92688E-17 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 -0.57374E-04 0.43118E-17 -0.57374E-04 0.43118E-17 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 0.27911E-03 0.25739E-18 0.27911E-03 0.25739E-18 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 64 -0.51918E-03 -0.14618E-16 -0.51918E-03 -0.14618E-16 0 0 65 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 66 0.59259E-03 -0.73101E-17 0.59259E-03 -0.73101E-17 0 0 67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 68 0.56622E-02 -0.23631E-16 0.56622E-02 -0.23631E-16 0 0 69 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 70 -0.89947E-01 0.39740E-17 -0.89947E-01 0.39740E-17 0 0 71 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (0.125382131090288,-1.670286664901302E-017) (7.157159859966775E-003,-1.670286664901302E-017) (95.0566253567684,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Np L= 0 :-10581.859815 52572.991383 SPHERE CHARGE L= 4 : -0.000196 -0.001208 SPHERE CHARGE L= 6 : -0.000006 -0.000140 SPHERE CHARGE TOTAL= -10581.860016 SPHERE= 2 N L= 0 : -28.524365 61.343818 SPHERE CHARGE L= 4 : 0.002125 0.001498 SPHERE CHARGE L= 6 : 0.000042 0.000044 SPHERE CHARGE TOTAL= -28.522197 PLANE WAVE CONTRIBUTION TOTAL= -0.340168 2. CONSTANT TERMS (H) SPHERE 1 Np = -74.965602 SPHERE 2 N = -0.539585 -------------------------------------------------------------------------------- TOTAL VALUE = -10686.227568 (H) :DEN : DENSITY INTEGRALS = -21372.455135 :DEN : DENSITY INTEGRALS = -21372.455135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67157 -3.67157 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05538 -3.67157 -1.38381 v5,v5c,v5x -5.05538 -3.67157 -1.38381 :VZERY:v0,v0c,v0x -0.88014 0.00000 -0.88014 v5,v5c,v5x -0.88014 0.00000 -0.88014 :VZERX:v0,v0c,v0x -0.88014 0.00000 -0.88014 v5,v5c,v5x -0.88014 0.00000 -0.88014 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.1 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 0. 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 : 1.2 54. PERCENT TIME XCPOT INTERST : 0.8 37. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.04 0.00 TIME REANALYSE : 0.1 4. PERCENT