-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: UO2 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 = 192 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 allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 80 80 80 Factor: 2.00 :FFT local FFT-parameters: 80 80 80 :FFT 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 = 1.159650121 0.000000000 L= 4 M= 0 SPHERE MM = 0.306991992 0.000000000 L= 4 M= 4 SPHERE MM = 0.183462806 0.000000000 L= 6 M= 0 SPHERE MM = -0.778582863 0.000000000 L= 6 M= 4 SPHERE MM = 1.456595161 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = -0.151606657 0.000000000 L= 4 M= 0 SPHERE MM = 0.158805416 0.000000000 L= 4 M= 4 SPHERE MM = 0.094904388 0.000000000 L= 6 M= 0 SPHERE MM = -0.115630352 0.000000000 L= 6 M= 4 SPHERE MM = 0.216324580 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.215490356 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.835777481 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.414728234 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.247847500 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.730991395 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.367559681 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.001186345 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.146880274 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.087777753 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.109956566 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.205709915 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.199027153 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.995427602 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.107736242 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.064384694 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.047591469 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.089035480 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.064384694 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.089035480 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.849579688 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.011925143 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.007126635 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005673785 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010614665 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.016463203 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.007126635 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010614665 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.016463203 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 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-0.739518062492643 336 -0.719696475191515 -0.712348069613760 338 -0.710895543641416 -0.702118415647158 340 -0.712842012250648 -0.704276587261443 342 -0.725767389635738 -0.720430709132941 344 -0.747593802499325 -0.753584544166212 346 -0.782466198931613 -0.790741300942350 348 -0.800680583197341 -0.805956215894912 350 -0.778014747714282 -0.786772051626807 352 -0.744180193434123 -0.748752058878988 354 -0.723616131226086 -0.717446550790621 356 -0.712020248825579 -0.703360167318057 358 -0.711373583136899 -0.702644528949679 360 -0.721586091756031 -0.714753646248349 362 -0.741036754251603 -0.744049743855841 364 -0.773389950165745 -0.782494239119477 366 -0.799958903972940 -0.805375517721903 368 -0.786632260430762 -0.794347849198994 370 -0.751300863338081 -0.758501620333443 372 -0.718630366613434 -0.715747522462111 374 -0.716700650531615 -0.710140281675714 376 -0.716138308161596 -0.708686082055819 378 -0.717316336338150 -0.711826792332550 380 -0.719508827397015 -0.718565751479590 382 -0.721879252403707 -0.726282563278713 384 -0.723585028539078 -0.731310341972735 386 -0.723452987909594 -0.730944273240913 388 -0.721595724349061 -0.725388803341683 390 -0.719211977505555 -0.717600674656568 392 -0.717092452814530 -0.711202002487877 394 -0.716108899126574 -0.708612244613433 396 -0.716886504244465 -0.710638893236317 398 -0.718918747331187 -0.716659177993725 400 -0.721305241980450 -0.724459379276469 402 -0.723292209182273 -0.730493191823267 404 -0.723686127527019 -0.731587963531259 406 -0.722153572495081 -0.727133086769537 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.61241E-02 ATOM 2 LARGEST SIGMA AT R(780)= 2.064 and MAX DIFF: 0.63055E-02 0.18467E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.80587E+00 0.00000E+00 -0.80587E+00 0.00000E+00 0 0 1 0.79738E-16 0.40516E-16 0.79738E-16 0.40516E-16 0 0 2 0.21952E-01 -0.45242E-16 0.21952E-01 -0.45242E-16 0 0 3 0.15284E-15 0.49572E-16 0.15284E-15 0.49572E-16 0 0 4 0.23248E-02 -0.66960E-16 0.23248E-02 -0.66960E-16 0 0 5 0.23061E-16 -0.81403E-16 0.23061E-16 -0.81403E-16 0 0 6 -0.13111E-02 -0.16133E-16 -0.13111E-02 -0.16133E-16 0 0 7 -0.83082E-16 0.13213E-16 -0.83082E-16 0.13213E-16 0 0 8 -0.67228E-03 -0.64351E-16 -0.67228E-03 -0.64351E-16 0 0 9 -0.61759E-16 -0.33392E-18 -0.61759E-16 -0.33392E-18 0 0 10 -0.62847E-03 -0.77716E-16 -0.62847E-03 -0.77716E-16 0 0 11 0.75507E-16 -0.23532E-16 0.75507E-16 -0.23532E-16 0 0 12 -0.54029E-03 0.10530E-15 -0.54029E-03 0.10530E-15 0 0 13 0.13515E-15 -0.95893E-16 0.13515E-15 -0.95893E-16 0 0 14 -0.42516E-03 0.45297E-16 -0.42516E-03 0.45297E-16 0 0 15 -0.76117E-16 -0.11664E-15 -0.76117E-16 -0.11664E-15 0 0 16 -0.32697E-03 -0.96291E-16 -0.32697E-03 -0.96291E-16 0 0 17 -0.16060E-15 0.13208E-15 -0.16060E-15 0.13208E-15 0 0 18 -0.23895E-03 -0.18636E-15 -0.23895E-03 -0.18636E-15 0 0 19 -0.10123E-15 0.96003E-16 -0.10123E-15 0.96003E-16 0 0 20 -0.17163E-03 -0.10663E-15 -0.17163E-03 -0.10663E-15 0 0 21 0.84655E-16 -0.88964E-16 0.84655E-16 -0.88964E-16 0 0 22 -0.12004E-03 0.20137E-15 -0.12004E-03 0.20137E-15 0 0 23 0.18144E-15 -0.22353E-15 0.18144E-15 -0.22353E-15 0 0 24 -0.82553E-04 0.77140E-16 -0.82553E-04 0.77140E-16 0 0 25 -0.15567E-15 -0.14922E-15 -0.15567E-15 -0.14922E-15 0 0 26 -0.56014E-04 -0.12887E-15 -0.56014E-04 -0.12887E-15 0 0 27 -0.12182E-15 0.22938E-15 -0.12182E-15 0.22938E-15 0 0 28 -0.37592E-04 -0.24301E-15 -0.37592E-04 -0.24301E-15 0 0 29 -0.47613E-16 0.15033E-15 -0.47613E-16 0.15033E-15 0 0 30 -0.25055E-04 -0.56232E-16 -0.25055E-04 -0.56232E-16 0 0 31 0.61936E-16 -0.13973E-15 0.61936E-16 -0.13973E-15 0 0 32 -0.16703E-04 0.27669E-15 -0.16703E-04 0.27669E-15 0 0 33 0.65554E-16 -0.28486E-15 0.65554E-16 -0.28486E-15 0 0 34 -0.11287E-04 0.17416E-15 -0.11287E-04 0.17416E-15 0 0 35 -0.22470E-15 -0.28722E-16 -0.22470E-15 -0.28722E-16 0 0 36 -0.79582E-05 -0.31958E-15 -0.79582E-05 -0.31958E-15 0 0 37 -0.19640E-16 0.34030E-15 -0.19640E-16 0.34030E-15 0 0 38 -0.61639E-05 0.26688E-16 -0.61639E-05 0.26688E-16 0 0 39 -0.20827E-16 0.17758E-15 -0.20827E-16 0.17758E-15 0 0 40 -0.55985E-05 -0.25425E-19 -0.55985E-05 -0.25425E-19 0 0 41 -0.20827E-16 -0.17758E-15 -0.20827E-16 -0.17758E-15 0 0 42 -0.61639E-05 -0.26052E-16 -0.61639E-05 -0.26052E-16 0 0 43 -0.19640E-16 -0.34030E-15 -0.19640E-16 -0.34030E-15 0 0 44 -0.79582E-05 0.31953E-15 -0.79582E-05 0.31953E-15 0 0 45 -0.22470E-15 0.28722E-16 -0.22470E-15 0.28722E-16 0 0 46 -0.11287E-04 -0.17538E-15 -0.11287E-04 -0.17538E-15 0 0 47 0.65554E-16 0.28486E-15 0.65554E-16 0.28486E-15 0 0 48 -0.16703E-04 -0.27669E-15 -0.16703E-04 -0.27669E-15 0 0 49 0.61936E-16 0.13973E-15 0.61936E-16 0.13973E-15 0 0 50 -0.25055E-04 0.56818E-16 -0.25055E-04 0.56818E-16 0 0 51 -0.47613E-16 -0.15033E-15 -0.47613E-16 -0.15033E-15 0 0 52 -0.37592E-04 0.24309E-15 -0.37592E-04 0.24309E-15 0 0 53 -0.12182E-15 -0.22938E-15 -0.12182E-15 -0.22938E-15 0 0 54 -0.56014E-04 0.12936E-15 -0.56014E-04 0.12936E-15 0 0 55 -0.15567E-15 0.14922E-15 -0.15567E-15 0.14922E-15 0 0 56 -0.82553E-04 -0.77170E-16 -0.82553E-04 -0.77170E-16 0 0 57 0.18144E-15 0.22353E-15 0.18144E-15 0.22353E-15 0 0 58 -0.12004E-03 -0.20054E-15 -0.12004E-03 -0.20054E-15 0 0 59 0.84655E-16 0.88964E-16 0.84655E-16 0.88964E-16 0 0 60 -0.17163E-03 0.10665E-15 -0.17163E-03 0.10665E-15 0 0 61 -0.10123E-15 -0.96003E-16 -0.10123E-15 -0.96003E-16 0 0 62 -0.23895E-03 0.18723E-15 -0.23895E-03 0.18723E-15 0 0 63 -0.16060E-15 -0.13208E-15 -0.16060E-15 -0.13208E-15 0 0 64 -0.32697E-03 0.96291E-16 -0.32697E-03 0.96291E-16 0 0 65 -0.76117E-16 0.11664E-15 -0.76117E-16 0.11664E-15 0 0 66 -0.42516E-03 -0.43792E-16 -0.42516E-03 -0.43792E-16 0 0 67 0.13515E-15 0.95893E-16 0.13515E-15 0.95893E-16 0 0 68 -0.54029E-03 -0.10519E-15 -0.54029E-03 -0.10519E-15 0 0 69 0.75507E-16 0.23532E-16 0.75507E-16 0.23532E-16 0 0 70 -0.62847E-03 0.78382E-16 -0.62847E-03 0.78382E-16 0 0 71 -0.61759E-16 0.33392E-18 -0.61759E-16 0.33392E-18 0 0 72 -0.67228E-03 0.64407E-16 -0.67228E-03 0.64407E-16 0 0 73 -0.83082E-16 -0.13213E-16 -0.83082E-16 -0.13213E-16 0 0 74 -0.13111E-02 0.15736E-16 -0.13111E-02 0.15736E-16 0 0 75 0.23061E-16 0.81403E-16 0.23061E-16 0.81403E-16 0 0 76 0.23248E-02 0.66797E-16 0.23248E-02 0.66797E-16 0 0 77 0.15284E-15 -0.49572E-16 0.15284E-15 -0.49572E-16 0 0 78 0.21952E-01 0.41272E-16 0.21952E-01 0.41272E-16 0 0 79 0.79738E-16 -0.40516E-16 0.79738E-16 -0.40516E-16 v-mean, v0,u0 (0.117360716620343,-3.432722089766955E-017) (4.702038753316207E-003,-3.432722089766955E-017) (144.883519308555,0.000000000000000E+000) (-0.112658677867027,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 U L= 0 :-10289.180317 50834.632194 SPHERE CHARGE L= 4 : -0.000422 -0.003136 SPHERE CHARGE L= 6 : 0.000020 -0.000605 SPHERE CHARGE TOTAL= -10289.180720 SPHERE= 2 O L= 0 : -38.802373 87.630119 SPHERE CHARGE L= 4 : 0.000808 0.000742 SPHERE CHARGE L= 6 : 0.000076 0.000074 SPHERE CHARGE L= 3 : 0.005601 0.008702 SPHERE CHARGE TOTAL= -38.795888 SPHERE= 3 O L= 0 : -38.802373 87.630119 SPHERE CHARGE L= 4 : 0.000808 0.000742 SPHERE CHARGE L= 6 : 0.000076 0.000074 SPHERE CHARGE L= 3 : 0.005601 0.008702 SPHERE CHARGE TOTAL= -38.795888 PLANE WAVE CONTRIBUTION TOTAL= -0.340624 2. CONSTANT TERMS (H) SPHERE 1 U = -83.507369 SPHERE 2 O = -0.958961 -------------------------------------------------------------------------------- TOTAL VALUE = -10451.579449 (H) :DEN : DENSITY INTEGRALS = -20903.15889730 :DEN : DENSITY INTEGRALS = -20903.15889730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84587 -2.84587 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53094 -2.84587 -0.68507 v5,v5c,v5x -3.53094 -2.84587 -0.68507 :VZERY:v0,v0c,v0x -0.80587 0.00000 -0.80587 v5,v5c,v5x -0.80587 0.00000 -0.80587 :VZERX:v0,v0c,v0x -0.80587 0.00000 -0.80587 v5,v5c,v5x -0.80587 0.00000 -0.80587 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. 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: 0.1 2. PERCENT TIME XCPOT SPHERES : 1.5 50. PERCENT TIME XCPOT INTERST : 1.2 41. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.05 0.01 TIME REANALYSE : 0.1 4. PERCENT