-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 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 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 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 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 1.146087747 0.000000000 L= 4 M= 0 SPHERE MM = 0.623133061 0.000000000 L= 4 M= 4 SPHERE MM = 0.372393231 0.000000000 L= 6 M= 0 SPHERE MM = -0.679826683 0.000000000 L= 6 M= 4 SPHERE MM = 1.271839264 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = -0.127374085 0.000000000 L= 4 M= 0 SPHERE MM = 0.146729881 0.000000000 L= 4 M= 4 SPHERE MM = 0.087687876 0.000000000 L= 6 M= 0 SPHERE MM = -0.103964906 0.000000000 L= 6 M= 4 SPHERE MM = 0.194500530 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.209864759 ATOM= 1 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 3.117611091 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.628805932 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.375783395 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.696760610 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.303519747 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.107525784 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.144533188 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.086375100 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104905896 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.196260975 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.206601503 ATOM= 1 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 4.263698838 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.005672871 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.003390164 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.016933927 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.031680482 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.003390164 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.031680482 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.980151698 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.002196693 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001312775 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000940990 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.001760446 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.003263256 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001312775 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.001760446 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.003263256 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 =27.93981 amass, r0: 244.000000000000 1.417040323735466E-004 nuc: 29 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19380E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79333E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.761089270594872 -0.759956773054862 4 -0.761882006447167 -0.760796185804682 6 -0.762206098782690 -0.761149879535396 8 -0.761568054023480 -0.760459498659554 10 -0.760951971393582 -0.759814907050957 12 -0.761354484394412 -0.760233683747710 14 -0.762119485500473 -0.761054730493833 16 -0.762052912521232 -0.760981908855292 18 -0.761255780248544 -0.760130178089873 20 -0.760980319058638 -0.759844115696632 22 -0.761676649355167 -0.760575311629688 24 -0.762223879394214 -0.761169469673730 26 -0.761782290705552 -0.760688627306635 28 -0.761026569590396 -0.759891862224828 30 -0.761166468105363 -0.760036980820337 32 -0.761973039242061 -0.760894892861672 34 -0.762170996998393 -0.761111262831342 36 -0.761459613096519 -0.760344520124524 38 -0.774984333084067 -0.768753082845676 40 -0.780262722291632 -0.779671139847187 42 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-0.720656114134070 -0.711716889888632 340 -0.722889712705007 -0.714087598720205 342 -0.737265068006327 -0.731145951908017 344 -0.759046528937402 -0.764699077837370 346 -0.791619377803669 -0.801438414369847 348 -0.809209600043965 -0.816343044482344 350 -0.787387321718043 -0.797539180069501 352 -0.755851949372893 -0.759870505739565 354 -0.734921289920283 -0.728053610282585 356 -0.721950340488357 -0.713085311580606 358 -0.721207548539916 -0.712298228312729 360 -0.732688899915523 -0.725245587695813 362 -0.752866797396763 -0.755156445731610 364 -0.783019047284329 -0.793331135334423 366 -0.808504624812563 -0.815775304951331 368 -0.795604426873537 -0.804977200830732 370 -0.762484773269009 -0.769597451868317 372 -0.729399662583801 -0.726232289809591 374 -0.727402286053509 -0.720541868670531 376 -0.726809541418766 -0.719059976566611 378 -0.728046746108409 -0.722257187617707 380 -0.730281204171678 -0.729079723810261 382 -0.732554025874941 -0.736840176699669 384 -0.734118043620300 -0.741871718857409 386 -0.733998218880600 -0.741505963025422 388 -0.732289519930417 -0.735943837526318 390 -0.729985662681960 -0.728105517797140 392 -0.727813028755728 -0.721622126660680 394 -0.726778453820891 -0.718984659620455 396 -0.727597381687916 -0.721049358140931 398 -0.729691335721036 -0.727154248635636 400 -0.732016736186573 -0.735011081531392 402 -0.733852101082283 -0.741055144895749 404 -0.734209690614614 -0.742149044371017 406 -0.732808453216234 -0.737692599418715 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.66513E-02 ATOM 2 LARGEST SIGMA AT R(780)= 2.034 and MAX DIFF: 0.67796E-02 0.20121E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.83192E+00 0.00000E+00 -0.83192E+00 0.00000E+00 0 0 1 0.92420E-16 0.56839E-16 0.92420E-16 0.56839E-16 0 0 2 0.24383E-01 -0.61007E-16 0.24383E-01 -0.61007E-16 0 0 3 0.22735E-15 0.73589E-16 0.22735E-15 0.73589E-16 0 0 4 0.23056E-02 -0.52985E-16 0.23056E-02 -0.52985E-16 0 0 5 0.44277E-16 -0.77036E-16 0.44277E-16 -0.77036E-16 0 0 6 -0.12955E-02 -0.46491E-16 -0.12955E-02 -0.46491E-16 0 0 7 -0.11333E-15 0.14094E-16 -0.11333E-15 0.14094E-16 0 0 8 -0.65972E-03 -0.56004E-16 -0.65972E-03 -0.56004E-16 0 0 9 -0.75112E-16 -0.22593E-17 -0.75112E-16 -0.22593E-17 0 0 10 -0.62264E-03 -0.66669E-16 -0.62264E-03 -0.66669E-16 0 0 11 0.81512E-16 -0.48582E-16 0.81512E-16 -0.48582E-16 0 0 12 -0.56410E-03 0.13334E-15 -0.56410E-03 0.13334E-15 0 0 13 0.16741E-15 -0.11846E-15 0.16741E-15 -0.11846E-15 0 0 14 -0.43922E-03 0.43077E-16 -0.43922E-03 0.43077E-16 0 0 15 -0.10955E-15 -0.11680E-15 -0.10955E-15 -0.11680E-15 0 0 16 -0.33879E-03 -0.92348E-16 -0.33879E-03 -0.92348E-16 0 0 17 -0.20108E-15 0.15497E-15 -0.20108E-15 0.15497E-15 0 0 18 -0.24422E-03 -0.21771E-15 -0.24422E-03 -0.21771E-15 0 0 19 -0.11856E-15 0.92081E-16 -0.11856E-15 0.92081E-16 0 0 20 -0.17451E-03 -0.10657E-15 -0.17451E-03 -0.10657E-15 0 0 21 0.12091E-15 -0.10877E-15 0.12091E-15 -0.10877E-15 0 0 22 -0.12064E-03 0.20185E-15 -0.12064E-03 0.20185E-15 0 0 23 0.21354E-15 -0.26338E-15 0.21354E-15 -0.26338E-15 0 0 24 -0.82302E-04 0.90640E-16 -0.82302E-04 0.90640E-16 0 0 25 -0.18436E-15 -0.17364E-15 -0.18436E-15 -0.17364E-15 0 0 26 -0.55368E-04 -0.17224E-15 -0.55368E-04 -0.17224E-15 0 0 27 -0.16808E-15 0.26421E-15 -0.16808E-15 0.26421E-15 0 0 28 -0.36842E-04 -0.29293E-15 -0.36842E-04 -0.29293E-15 0 0 29 -0.10171E-15 0.15666E-15 -0.10171E-15 0.15666E-15 0 0 30 -0.24389E-04 -0.37181E-16 -0.24389E-04 -0.37181E-16 0 0 31 0.48801E-16 -0.19551E-15 0.48801E-16 -0.19551E-15 0 0 32 -0.16152E-04 0.39119E-15 -0.16152E-04 0.39119E-15 0 0 33 0.66194E-16 -0.33116E-15 0.66194E-16 -0.33116E-15 0 0 34 -0.10861E-04 0.17126E-15 -0.10861E-04 0.17126E-15 0 0 35 -0.24775E-15 -0.20193E-16 -0.24775E-15 -0.20193E-16 0 0 36 -0.76300E-05 -0.39097E-15 -0.76300E-05 -0.39097E-15 0 0 37 -0.57393E-16 0.37270E-15 -0.57393E-16 0.37270E-15 0 0 38 -0.58969E-05 -0.68848E-17 -0.58969E-05 -0.68848E-17 0 0 39 -0.40762E-16 0.20138E-15 -0.40762E-16 0.20138E-15 0 0 40 -0.53525E-05 -0.16801E-19 -0.53525E-05 -0.16801E-19 0 0 41 -0.40762E-16 -0.20138E-15 -0.40762E-16 -0.20138E-15 0 0 42 -0.58969E-05 0.69987E-17 -0.58969E-05 0.69987E-17 0 0 43 -0.57393E-16 -0.37270E-15 -0.57393E-16 -0.37270E-15 0 0 44 -0.76300E-05 0.39101E-15 -0.76300E-05 0.39101E-15 0 0 45 -0.24775E-15 0.20193E-16 -0.24775E-15 0.20193E-16 0 0 46 -0.10861E-04 -0.17122E-15 -0.10861E-04 -0.17122E-15 0 0 47 0.66194E-16 0.33116E-15 0.66194E-16 0.33116E-15 0 0 48 -0.16152E-04 -0.39119E-15 -0.16152E-04 -0.39119E-15 0 0 49 0.48801E-16 0.19551E-15 0.48801E-16 0.19551E-15 0 0 50 -0.24389E-04 0.39015E-16 -0.24389E-04 0.39015E-16 0 0 51 -0.10171E-15 -0.15666E-15 -0.10171E-15 -0.15666E-15 0 0 52 -0.36842E-04 0.29297E-15 -0.36842E-04 0.29297E-15 0 0 53 -0.16808E-15 -0.26421E-15 -0.16808E-15 -0.26421E-15 0 0 54 -0.55368E-04 0.17201E-15 -0.55368E-04 0.17201E-15 0 0 55 -0.18436E-15 0.17364E-15 -0.18436E-15 0.17364E-15 0 0 56 -0.82302E-04 -0.90670E-16 -0.82302E-04 -0.90670E-16 0 0 57 0.21354E-15 0.26338E-15 0.21354E-15 0.26338E-15 0 0 58 -0.12064E-03 -0.20160E-15 -0.12064E-03 -0.20160E-15 0 0 59 0.12091E-15 0.10877E-15 0.12091E-15 0.10877E-15 0 0 60 -0.17451E-03 0.10663E-15 -0.17451E-03 0.10663E-15 0 0 61 -0.11856E-15 -0.92081E-16 -0.11856E-15 -0.92081E-16 0 0 62 -0.24422E-03 0.21799E-15 -0.24422E-03 0.21799E-15 0 0 63 -0.20108E-15 -0.15497E-15 -0.20108E-15 -0.15497E-15 0 0 64 -0.33879E-03 0.92348E-16 -0.33879E-03 0.92348E-16 0 0 65 -0.10955E-15 0.11680E-15 -0.10955E-15 0.11680E-15 0 0 66 -0.43922E-03 -0.42585E-16 -0.43922E-03 -0.42585E-16 0 0 67 0.16741E-15 0.11846E-15 0.16741E-15 0.11846E-15 0 0 68 -0.56410E-03 -0.13324E-15 -0.56410E-03 -0.13324E-15 0 0 69 0.81512E-16 0.48582E-16 0.81512E-16 0.48582E-16 0 0 70 -0.62264E-03 0.68092E-16 -0.62264E-03 0.68092E-16 0 0 71 -0.75112E-16 0.22593E-17 -0.75112E-16 0.22593E-17 0 0 72 -0.65972E-03 0.56050E-16 -0.65972E-03 0.56050E-16 0 0 73 -0.11333E-15 -0.14094E-16 -0.11333E-15 -0.14094E-16 0 0 74 -0.12955E-02 0.47151E-16 -0.12955E-02 0.47151E-16 0 0 75 0.44277E-16 0.77036E-16 0.44277E-16 0.77036E-16 0 0 76 0.23056E-02 0.52753E-16 0.23056E-02 0.52753E-16 0 0 77 0.22735E-15 -0.73589E-16 0.22735E-15 -0.73589E-16 0 0 78 0.24383E-01 0.56141E-16 0.24383E-01 0.56141E-16 0 0 79 0.92420E-16 -0.56839E-16 0.92420E-16 -0.56839E-16 v-mean, v0,u0 (0.145670260344504,-4.061124996858235E-017) (5.587447500959297E-003,-4.061124996858235E-017) (139.139529249119,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Pu L= 0 :-10835.131223 54260.581834 SPHERE CHARGE L= 4 : -0.000295 -0.001119 SPHERE CHARGE L= 6 : 0.000040 -0.000485 SPHERE CHARGE TOTAL= -10835.131478 SPHERE= 2 O L= 0 : -38.648471 87.607799 SPHERE CHARGE L= 4 : 0.000783 0.000711 SPHERE CHARGE L= 6 : 0.000066 0.000040 SPHERE CHARGE L= 3 : 0.005632 0.008655 SPHERE CHARGE TOTAL= -38.641990 SPHERE= 3 O L= 0 : -38.648471 87.607799 SPHERE CHARGE L= 4 : 0.000783 0.000711 SPHERE CHARGE L= 6 : 0.000066 0.000040 SPHERE CHARGE L= 3 : 0.005632 0.008655 SPHERE CHARGE TOTAL= -38.641990 PLANE WAVE CONTRIBUTION TOTAL= -0.388717 2. CONSTANT TERMS (H) SPHERE 1 Pu = -86.507363 SPHERE 2 O = -1.419791 -------------------------------------------------------------------------------- TOTAL VALUE = -11000.731329 (H) :DEN : DENSITY INTEGRALS = -22001.462658 :DEN : DENSITY INTEGRALS = -22001.462658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90233 -2.90233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59909 -2.90233 -0.69677 v5,v5c,v5x -3.59909 -2.90233 -0.69677 :VZERY:v0,v0c,v0x -0.83192 0.00000 -0.83192 v5,v5c,v5x -0.83192 0.00000 -0.83192 :VZERX:v0,v0c,v0x -0.83192 0.00000 -0.83192 v5,v5c,v5x -0.83192 0.00000 -0.83192 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.7 100. 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 : 1.1 42. PERCENT TIME XCPOT INTERST : 1.3 49. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.1 4. PERCENT