-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 50 NOT EQUIV ATOM Pu 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 C 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 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.902109045 0.000000000 L= 4 M= 0 SPHERE MM = -0.923136547 0.000000000 L= 4 M= 4 SPHERE MM = -0.551679606 0.000000000 L= 6 M= 0 SPHERE MM = -0.338718683 0.000000000 L= 6 M= 4 SPHERE MM = 0.633684631 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.078218570 0.000000000 L= 4 M= 0 SPHERE MM = -0.373372641 0.000000000 L= 4 M= 4 SPHERE MM = -0.223132831 0.000000000 L= 6 M= 0 SPHERE MM = -0.107314505 0.000000000 L= 6 M= 4 SPHERE MM = 0.200767056 0.000000000 ATOM= 1 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.992094174 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.927277619 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.554154456 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.326586800 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.610987953 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.021430259 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.361629217 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.216114808 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.105539379 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.197446115 0.000000000 ATOM= 1 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.894203219 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.004141072 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.002474851 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.012131883 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.022696678 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.002474851 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.022696678 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.943211689 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.011743424 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.007018023 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001775126 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.003320941 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.007018023 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.003320941 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 =29.58922 amass, r0: 244.000000000000 1.417040323735466E-004 nuc: 168 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 amass, r0: 12.0000000000000 5.191736975676381E-005 nuc: 1 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91374E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.884799039106093 -0.884196781055884 4 -0.884872138401925 -0.884300193953591 6 -0.884902943533072 -0.884343767861185 8 -0.884842816735030 -0.884258715201564 10 -0.884786686228801 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-0.830650954229932 -0.831245368012901 356 -0.831821148968727 -0.832375557829317 358 -0.831925689740825 -0.832472187278007 360 -0.830787921943509 -0.831382713105011 362 -0.830242863849572 -0.830827024409429 364 -0.831091814606805 -0.831682354404965 366 -0.832063330136402 -0.832598443698677 368 -0.831557695775370 -0.832129115750441 370 -0.830424793081729 -0.831015271117683 372 -0.895356521976723 -0.895072368472225 374 -0.895450229290166 -0.895158945754732 376 -0.895489730280725 -0.895195425832086 378 -0.895412636754111 -0.895124219741711 380 -0.895340690359254 -0.895057736370079 382 -0.895387428576816 -0.895100929124049 384 -0.895479102943015 -0.895185612131432 386 -0.895470969865649 -0.895178101285815 388 -0.895375875376680 -0.895090253519489 390 -0.895343949784182 -0.895060748958545 392 -0.895425566752088 -0.895136164726149 394 -0.895491918420428 -0.895197446364823 396 -0.895438218961282 -0.895147852139019 398 -0.895349278017597 -0.895065673549768 400 -0.895365473514013 -0.895080641125187 402 -0.895461252038903 -0.895169126430163 404 -0.895485417038166 -0.895191442893660 406 -0.895399800963563 -0.895112360821161 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.13034E-02 ATOM 2 LARGEST SIGMA AT R(777)= 2.081 and MAX DIFF: 0.13807E-02 0.31355E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.88957E+00 0.00000E+00 -0.88957E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.90461E-01 0.20495E-16 -0.90461E-01 0.20495E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.49140E-02 0.15751E-16 0.49140E-02 0.15751E-16 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 0.81123E-03 0.20465E-16 0.81123E-03 0.20465E-16 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 -0.63393E-03 -0.12518E-16 -0.63393E-03 -0.12518E-16 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.38849E-03 0.55120E-17 0.38849E-03 0.55120E-17 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 -0.17892E-03 0.12640E-16 -0.17892E-03 0.12640E-16 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 0.63567E-04 -0.14136E-17 0.63567E-04 -0.14136E-17 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 -0.75462E-05 -0.11417E-16 -0.75462E-05 -0.11417E-16 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 -0.13943E-04 0.00000E+00 -0.13943E-04 0.00000E+00 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 0.18538E-04 -0.32630E-17 0.18538E-04 -0.32630E-17 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 -0.16250E-04 0.11309E-17 -0.16250E-04 0.11309E-17 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 0.12064E-04 -0.42262E-17 0.12064E-04 -0.42262E-17 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 -0.81211E-05 -0.51885E-17 -0.81211E-05 -0.51885E-17 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.51011E-05 0.20456E-16 0.51011E-05 0.20456E-16 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 -0.30462E-05 0.37217E-17 -0.30462E-05 0.37217E-17 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 0.17811E-05 -0.27620E-16 0.17811E-05 -0.27620E-16 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 -0.11117E-05 0.34681E-16 -0.11117E-05 0.34681E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 0.90413E-06 0.00000E+00 0.90413E-06 0.00000E+00 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 -0.11117E-05 -0.36158E-16 -0.11117E-05 -0.36158E-16 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 0.17811E-05 0.25498E-16 0.17811E-05 0.25498E-16 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 -0.30462E-05 -0.37122E-17 -0.30462E-05 -0.37122E-17 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 0.51011E-05 -0.19257E-16 0.51011E-05 -0.19257E-16 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 -0.81211E-05 0.10652E-16 -0.81211E-05 0.10652E-16 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 0.12064E-04 0.42642E-17 0.12064E-04 0.42642E-17 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 -0.16250E-04 -0.26319E-17 -0.16250E-04 -0.26319E-17 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 0.18538E-04 -0.16702E-17 0.18538E-04 -0.16702E-17 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 -0.13943E-04 0.00000E+00 -0.13943E-04 0.00000E+00 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 -0.75462E-05 0.64838E-17 -0.75462E-05 0.64838E-17 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 0.63567E-04 0.11309E-17 0.63567E-04 0.11309E-17 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 -0.17892E-03 -0.12526E-16 -0.17892E-03 -0.12526E-16 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 0.38849E-03 0.97937E-18 0.38849E-03 0.97937E-18 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 64 -0.63393E-03 -0.13984E-17 -0.63393E-03 -0.13984E-17 0 0 65 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 66 0.81123E-03 -0.20626E-16 0.81123E-03 -0.20626E-16 0 0 67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 68 0.49140E-02 -0.21200E-16 0.49140E-02 -0.21200E-16 0 0 69 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 70 -0.90461E-01 0.96643E-18 -0.90461E-01 0.96643E-18 0 0 71 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (0.134977666216948,-1.859979773795569E-017) (8.088882199690811E-003,-1.859979773795569E-017) (99.3694367103140,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Pu L= 0 :-10858.349652 54318.821268 SPHERE CHARGE L= 4 : 0.000138 -0.002220 SPHERE CHARGE L= 6 : 0.000011 -0.000070 SPHERE CHARGE TOTAL= -10858.349503 SPHERE= 2 C L= 0 : -19.378016 40.961074 SPHERE CHARGE L= 4 : 0.002371 0.001212 SPHERE CHARGE L= 6 : 0.000040 0.000027 SPHERE CHARGE TOTAL= -19.375606 PLANE WAVE CONTRIBUTION TOTAL= -0.401894 2. CONSTANT TERMS (H) SPHERE 1 Pu = -74.427622 SPHERE 2 C = -0.990780 -------------------------------------------------------------------------------- TOTAL VALUE = -10953.545405 (H) :DEN : DENSITY INTEGRALS = -21907.090810 :DEN : DENSITY INTEGRALS = -21907.090810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92288 -3.92288 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32307 -3.92288 -1.40019 v5,v5c,v5x -5.32307 -3.92288 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.1 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 0. PERCENT TIME COULOMB POT INT: 0.0 0. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.0 0. PERCENT TIME XCPOT SPHERES : 1.1 53. PERCENT TIME XCPOT INTERST : 0.8 39. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.04 0.00 TIME REANALYSE : 0.1 4. PERCENT