-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 200 NOT EQUIV ATOM U 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 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 1.179569479 0.000000000 L= 4 M= 0 SPHERE MM = 0.562612563 0.000000000 L= 4 M= 4 SPHERE MM = 0.336225315 0.000000000 L= 6 M= 0 SPHERE MM = -0.757008017 0.000000000 L= 6 M= 4 SPHERE MM = 1.416232318 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = -0.144437019 0.000000000 L= 4 M= 0 SPHERE MM = 0.169845672 0.000000000 L= 4 M= 4 SPHERE MM = 0.101502203 0.000000000 L= 6 M= 0 SPHERE MM = -0.126066070 0.000000000 L= 6 M= 4 SPHERE MM = 0.235848022 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.219884974 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.435217043 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.573596783 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.342789638 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.740781621 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.385875566 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.884321731 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.162534600 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.097133005 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.125584224 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.234946589 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.206011739 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.614786522 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.010984220 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.006564323 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.016226395 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.030356752 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.006564323 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.030356752 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.739884711 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.007311072 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.004369198 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000481846 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000901433 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.013873235 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.004369198 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000901433 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.013873235 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 =28.24637 amass, r0: 238.000000000000 1.405328711166245E-004 nuc: 28 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12855E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74175E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.768532282042743 -0.767538547224580 4 -0.769327217440896 -0.768364563882064 6 -0.769653603940756 -0.768712613054870 8 -0.769011829364324 -0.768033249888685 10 -0.768395070028931 -0.767398945244051 12 -0.768797710676907 -0.767811038731264 14 -0.769566294937930 -0.768618982486010 16 -0.769499228455348 -0.768547322999692 18 -0.768698866872022 -0.767709184908415 20 -0.768423388764829 -0.767427687752281 22 -0.769120835560881 -0.768147214612837 24 -0.769671534934809 -0.768731890556420 26 -0.769226963248459 -0.768258721897820 28 -0.768469604275346 -0.767474672299079 30 -0.768609489543398 -0.767617474963473 32 -0.769418809934531 -0.768461695684390 34 -0.769618212853436 -0.768674612630392 36 -0.768903067110353 -0.767920106282982 38 -0.775181664191806 -0.769998575895017 40 -0.781180515327331 -0.780703383165320 42 -0.789291076526630 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-0.706693093407139 -0.698955429054548 340 -0.708098329602213 -0.700723935486108 342 -0.719056716105119 -0.715441423256064 344 -0.743218274979850 -0.748786317073310 346 -0.783107746424665 -0.788021557131716 348 -0.802523098114291 -0.804387961185536 350 -0.778235246198819 -0.783775472282147 352 -0.739148120004219 -0.743792095820785 354 -0.717062253304498 -0.712595789988881 356 -0.707493783488851 -0.699963532668904 358 -0.707029343081110 -0.699379193229008 360 -0.715244634259233 -0.710065598008543 362 -0.735429799985654 -0.738965925782195 364 -0.773110549511221 -0.779211568624452 366 -0.801767748142487 -0.803760908864011 368 -0.787618534861931 -0.791888578085239 370 -0.747636390087343 -0.753899690600608 372 -0.712551489120411 -0.710409429042500 374 -0.710483584644920 -0.704803267729206 376 -0.709922724900320 -0.703362485411150 378 -0.711117080274784 -0.706481318673225 380 -0.713581644908866 -0.713254166074235 382 -0.716614516598753 -0.721121539828450 384 -0.718912324439812 -0.726300370871916 386 -0.718733715598101 -0.725922044294387 388 -0.716237652413792 -0.720205028553530 390 -0.713226950941293 -0.712278140486358 392 -0.710884170915949 -0.705858801443211 394 -0.709893810424708 -0.703289486812678 396 -0.710672531923437 -0.705298603665257 398 -0.712883167349010 -0.711327822269472 400 -0.715854369880851 -0.719253340060183 402 -0.718516239421469 -0.725456120846595 404 -0.719049064415459 -0.726587414715094 406 -0.716981237470442 -0.721994905878344 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.49937E-02 ATOM 2 LARGEST SIGMA AT R(779)= 2.037 and MAX DIFF: 0.51360E-02 0.14281E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.79728E+00 0.00000E+00 -0.79728E+00 0.00000E+00 0 0 1 0.95496E-16 0.67001E-16 0.95496E-16 0.67001E-16 0 0 2 0.21901E-01 -0.35694E-16 0.21901E-01 -0.35694E-16 0 0 3 0.16211E-15 0.34413E-16 0.16211E-15 0.34413E-16 0 0 4 0.61201E-02 -0.26201E-16 0.61201E-02 -0.26201E-16 0 0 5 0.16698E-16 -0.76090E-16 0.16698E-16 -0.76090E-16 0 0 6 -0.64636E-03 -0.30614E-16 -0.64636E-03 -0.30614E-16 0 0 7 -0.67359E-16 0.55509E-17 -0.67359E-16 0.55509E-17 0 0 8 -0.67095E-03 -0.50834E-16 -0.67095E-03 -0.50834E-16 0 0 9 -0.53051E-16 -0.74424E-17 -0.53051E-16 -0.74424E-17 0 0 10 -0.64705E-03 -0.92364E-16 -0.64705E-03 -0.92364E-16 0 0 11 0.53348E-16 -0.24390E-16 0.53348E-16 -0.24390E-16 0 0 12 -0.54409E-03 0.62172E-16 -0.54409E-03 0.62172E-16 0 0 13 0.90333E-16 -0.70971E-16 0.90333E-16 -0.70971E-16 0 0 14 -0.43929E-03 0.19984E-16 -0.43929E-03 0.19984E-16 0 0 15 -0.10109E-15 -0.11635E-15 -0.10109E-15 -0.11635E-15 0 0 16 -0.34425E-03 -0.52555E-16 -0.34425E-03 -0.52555E-16 0 0 17 -0.13138E-15 0.91603E-16 -0.13138E-15 0.91603E-16 0 0 18 -0.26627E-03 -0.11780E-15 -0.26627E-03 -0.11780E-15 0 0 19 -0.85109E-16 0.62717E-16 -0.85109E-16 0.62717E-16 0 0 20 -0.19799E-03 -0.42630E-16 -0.19799E-03 -0.42630E-16 0 0 21 0.70184E-16 -0.78842E-16 0.70184E-16 -0.78842E-16 0 0 22 -0.14618E-03 0.15678E-15 -0.14618E-03 0.15678E-15 0 0 23 0.13303E-15 -0.16785E-15 0.13303E-15 -0.16785E-15 0 0 24 -0.10582E-03 0.68760E-16 -0.10582E-03 0.68760E-16 0 0 25 -0.13174E-15 -0.12926E-15 -0.13174E-15 -0.12926E-15 0 0 26 -0.75540E-04 -0.11127E-15 -0.75540E-04 -0.11127E-15 0 0 27 -0.11971E-15 0.14393E-15 -0.11971E-15 0.14393E-15 0 0 28 -0.53533E-04 -0.18680E-15 -0.53533E-04 -0.18680E-15 0 0 29 -0.51338E-16 0.97803E-16 -0.51338E-16 0.97803E-16 0 0 30 -0.37664E-04 -0.42036E-16 -0.37664E-04 -0.42036E-16 0 0 31 0.29177E-16 -0.11764E-15 0.29177E-16 -0.11764E-15 0 0 32 -0.26582E-04 0.26636E-15 -0.26582E-04 0.26636E-15 0 0 33 0.32296E-16 -0.20463E-15 0.32296E-16 -0.20463E-15 0 0 34 -0.19076E-04 0.13456E-15 -0.19076E-04 0.13456E-15 0 0 35 -0.22441E-15 -0.17953E-16 -0.22441E-15 -0.17953E-16 0 0 36 -0.14282E-04 -0.19831E-15 -0.14282E-04 -0.19831E-15 0 0 37 -0.46869E-16 0.25145E-15 -0.46869E-16 0.25145E-15 0 0 38 -0.11630E-04 0.67565E-16 -0.11630E-04 0.67565E-16 0 0 39 0.96323E-17 0.13819E-15 0.96323E-17 0.13819E-15 0 0 40 -0.10782E-04 -0.42112E-19 -0.10782E-04 -0.42112E-19 0 0 41 0.96323E-17 -0.13819E-15 0.96323E-17 -0.13819E-15 0 0 42 -0.11630E-04 -0.66914E-16 -0.11630E-04 -0.66914E-16 0 0 43 -0.46869E-16 -0.25145E-15 -0.46869E-16 -0.25145E-15 0 0 44 -0.14282E-04 0.19845E-15 -0.14282E-04 0.19845E-15 0 0 45 -0.22441E-15 0.17953E-16 -0.22441E-15 0.17953E-16 0 0 46 -0.19076E-04 -0.13344E-15 -0.19076E-04 -0.13344E-15 0 0 47 0.32296E-16 0.20463E-15 0.32296E-16 0.20463E-15 0 0 48 -0.26582E-04 -0.26636E-15 -0.26582E-04 -0.26636E-15 0 0 49 0.29177E-16 0.11764E-15 0.29177E-16 0.11764E-15 0 0 50 -0.37664E-04 0.41849E-16 -0.37664E-04 0.41849E-16 0 0 51 -0.51338E-16 -0.97803E-16 -0.51338E-16 -0.97803E-16 0 0 52 -0.53533E-04 0.18678E-15 -0.53533E-04 0.18678E-15 0 0 53 -0.11971E-15 -0.14393E-15 -0.11971E-15 -0.14393E-15 0 0 54 -0.75540E-04 0.11119E-15 -0.75540E-04 0.11119E-15 0 0 55 -0.13174E-15 0.12926E-15 -0.13174E-15 0.12926E-15 0 0 56 -0.10582E-03 -0.68799E-16 -0.10582E-03 -0.68799E-16 0 0 57 0.13303E-15 0.16785E-15 0.13303E-15 0.16785E-15 0 0 58 -0.14618E-03 -0.15626E-15 -0.14618E-03 -0.15626E-15 0 0 59 0.70184E-16 0.78842E-16 0.70184E-16 0.78842E-16 0 0 60 -0.19799E-03 0.42600E-16 -0.19799E-03 0.42600E-16 0 0 61 -0.85109E-16 -0.62717E-16 -0.85109E-16 -0.62717E-16 0 0 62 -0.26627E-03 0.11813E-15 -0.26627E-03 0.11813E-15 0 0 63 -0.13138E-15 -0.91603E-16 -0.13138E-15 -0.91603E-16 0 0 64 -0.34425E-03 0.52555E-16 -0.34425E-03 0.52555E-16 0 0 65 -0.10109E-15 0.11635E-15 -0.10109E-15 0.11635E-15 0 0 66 -0.43929E-03 -0.18475E-16 -0.43929E-03 -0.18475E-16 0 0 67 0.90333E-16 0.70971E-16 0.90333E-16 0.70971E-16 0 0 68 -0.54409E-03 -0.61747E-16 -0.54409E-03 -0.61747E-16 0 0 69 0.53348E-16 0.24390E-16 0.53348E-16 0.24390E-16 0 0 70 -0.64705E-03 0.92538E-16 -0.64705E-03 0.92538E-16 0 0 71 -0.53051E-16 0.74424E-17 -0.53051E-16 0.74424E-17 0 0 72 -0.67095E-03 0.50916E-16 -0.67095E-03 0.50916E-16 0 0 73 -0.67359E-16 -0.55509E-17 -0.67359E-16 -0.55509E-17 0 0 74 -0.64636E-03 0.31572E-16 -0.64636E-03 0.31572E-16 0 0 75 0.16698E-16 0.76090E-16 0.16698E-16 0.76090E-16 0 0 76 0.61201E-02 0.25679E-16 0.61201E-02 0.25679E-16 0 0 77 0.16211E-15 -0.34413E-16 0.16211E-15 -0.34413E-16 0 0 78 0.21901E-01 0.30700E-16 0.21901E-01 0.30700E-16 0 0 79 0.95496E-16 -0.67001E-16 0.95496E-16 -0.67001E-16 v-mean, v0,u0 (8.996653201700047E-002,-2.701896481018715E-017) (4.551792532194524E-003,-2.701896481018715E-017) (144.883519308555,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 U L= 0 :-10285.727359 50837.157607 SPHERE CHARGE L= 4 : -0.000306 -0.001091 SPHERE CHARGE L= 6 : 0.000039 -0.000498 SPHERE CHARGE TOTAL= -10285.727627 SPHERE= 2 O L= 0 : -38.670990 87.756853 SPHERE CHARGE L= 4 : 0.000902 0.000845 SPHERE CHARGE L= 6 : 0.000094 0.000127 SPHERE CHARGE L= 3 : 0.005768 0.008914 SPHERE CHARGE TOTAL= -38.664226 SPHERE= 3 O L= 0 : -38.670990 87.756853 SPHERE CHARGE L= 4 : 0.000902 0.000845 SPHERE CHARGE L= 6 : 0.000094 0.000127 SPHERE CHARGE L= 3 : 0.005768 0.008914 SPHERE CHARGE TOTAL= -38.664226 PLANE WAVE CONTRIBUTION TOTAL= -0.329740 2. CONSTANT TERMS (H) SPHERE 1 U = -84.459807 SPHERE 2 O = -1.007113 -------------------------------------------------------------------------------- TOTAL VALUE = -10448.852739 (H) :DEN : DENSITY INTEGRALS = -20897.705477 :DEN : DENSITY INTEGRALS = -20897.705477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76699 -2.76699 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41749 -2.76699 -0.65050 v5,v5c,v5x -3.41749 -2.76699 -0.65050 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 5.1 100. 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 1. PERCENT TIME XCPOT SPHERES : 2.1 41. PERCENT TIME XCPOT INTERST : 2.5 50. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.11 0.01 TIME REANALYSE : 0.2 5. PERCENT