-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 118 NOT EQUIV ATOM U 2+ 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 2- 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 allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 72 72 72 Factor: 2.00 :FFT local FFT-parameters: 72 72 72 :FFT 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 U 2+ Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 1.025037515 0.000000000 L= 4 M= 0 SPHERE MM = 0.254868467 0.000000000 L= 4 M= 4 SPHERE MM = 0.152313042 0.000000000 L= 6 M= 0 SPHERE MM = -0.420103888 0.000000000 L= 6 M= 4 SPHERE MM = 0.785942408 0.000000000 ATOM= 2 O 2- Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.194731412 0.000000000 L= 4 M= 0 SPHERE MM = -0.277942714 0.000000000 L= 4 M= 4 SPHERE MM = -0.166102541 0.000000000 L= 6 M= 0 SPHERE MM = -0.101518187 0.000000000 L= 6 M= 4 SPHERE MM = 0.189923137 0.000000000 ATOM= 1 U 2+ Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.857241596 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.225379035 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.134689703 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.407134660 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.761679359 0.000000000 ATOM= 2 O 2- Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.991662761 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.269669066 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.161158105 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.102024120 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.190869671 0.000000000 ATOM= 1 U 2+ Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.882279111 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.029489432 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.017623339 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.012969228 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.024263049 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.017623339 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.024263049 0.000000000 ATOM= 2 O 2- Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.796931349 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.008273647 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.004944437 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000505933 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000946534 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.004944437 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000946534 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 =29.38578 amass, r0: 238.000000000000 1.405328711166245E-004 nuc: 200 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55455E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96199E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.779857035855055 -0.773153970487711 4 -0.780123530254565 -0.773430144209856 6 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-0.764594370291513 350 -0.756354919335841 -0.761872827184675 352 -0.754293702038945 -0.758523581522995 354 -0.755086835094755 -0.759833891367756 356 -0.757549312391799 -0.763735247272560 358 -0.757766860260670 -0.764068807055835 360 -0.755378012760963 -0.760307999414311 362 -0.754213676338587 -0.758389791214015 364 -0.756021018013225 -0.761342345448863 366 -0.758052768331405 -0.764504637590799 368 -0.756999473927024 -0.762884542155905 370 -0.754604021507675 -0.759039608966874 372 -0.842929521573885 -0.839189426037333 374 -0.843081244547836 -0.839419699631082 376 -0.843145140281973 -0.839516727376342 378 -0.843020402328297 -0.839327337251675 380 -0.842903868251356 -0.839150508359996 382 -0.842979585425974 -0.839265390121037 384 -0.843127953338468 -0.839490625423820 386 -0.843114798444447 -0.839470648481114 388 -0.842960873643529 -0.839236995722919 390 -0.842909150251458 -0.839158521080567 392 -0.843041332776007 -0.839359107878034 394 -0.843148678702144 -0.839522101480508 396 -0.843061809803969 -0.839390193429408 398 -0.842917784289604 -0.839171619243109 400 -0.842944023941353 -0.839211429194190 402 -0.843099078280816 -0.839446777643354 404 -0.843138165053557 -0.839506133771202 406 -0.842999620547401 -0.839295795533407 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.52779E-02 ATOM 2 LARGEST SIGMA AT R(778)= 2.088 and MAX DIFF: 0.70202E-02 0.16330E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.88628E+00 0.00000E+00 -0.88628E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.88400E-01 0.12739E-16 -0.88400E-01 0.12739E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.86610E-02 0.10181E-16 0.86610E-02 0.10181E-16 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 -0.36915E-03 0.31635E-16 -0.36915E-03 0.31635E-16 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 0.10814E-03 -0.21748E-16 0.10814E-03 -0.21748E-16 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 -0.31109E-03 0.13126E-16 -0.31109E-03 0.13126E-16 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 0.50622E-03 -0.59125E-16 0.50622E-03 -0.59125E-16 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 -0.55636E-03 0.22802E-16 -0.55636E-03 0.22802E-16 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 0.51003E-03 -0.20491E-16 0.51003E-03 -0.20491E-16 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 -0.41179E-03 0.38987E-16 -0.41179E-03 0.38987E-16 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 0.30017E-03 -0.25791E-16 0.30017E-03 -0.25791E-16 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 -0.19907E-03 0.41249E-16 -0.19907E-03 0.41249E-16 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 0.11902E-03 -0.25380E-16 0.11902E-03 -0.25380E-16 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 -0.61781E-04 0.12785E-16 -0.61781E-04 0.12785E-16 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.24303E-04 -0.17516E-17 0.24303E-04 -0.17516E-17 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 -0.17787E-05 -0.22046E-17 -0.17787E-05 -0.22046E-17 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 -0.10541E-04 -0.52736E-16 -0.10541E-04 -0.52736E-16 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 0.16387E-04 0.10542E-15 0.16387E-04 0.10542E-15 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 -0.18075E-04 0.00000E+00 -0.18075E-04 0.00000E+00 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 0.16387E-04 -0.10422E-15 0.16387E-04 -0.10422E-15 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 -0.10541E-04 0.52823E-16 -0.10541E-04 0.52823E-16 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 -0.17787E-05 0.22808E-17 -0.17787E-05 0.22808E-17 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 0.24303E-04 0.69665E-18 0.24303E-04 0.69665E-18 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 -0.61781E-04 -0.11889E-16 -0.61781E-04 -0.11889E-16 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 0.11902E-03 0.25322E-16 0.11902E-03 0.25322E-16 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 -0.19907E-03 -0.36288E-16 -0.19907E-03 -0.36288E-16 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 0.30017E-03 0.18497E-16 0.30017E-03 0.18497E-16 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 -0.41179E-03 -0.38987E-16 -0.41179E-03 -0.38987E-16 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 0.51003E-03 0.13196E-16 0.51003E-03 0.13196E-16 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 -0.55636E-03 -0.22105E-16 -0.55636E-03 -0.22105E-16 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 0.50622E-03 0.58991E-16 0.50622E-03 0.58991E-16 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 -0.31109E-03 -0.72226E-17 -0.31109E-03 -0.72226E-17 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 64 0.10814E-03 0.79762E-17 0.10814E-03 0.79762E-17 0 0 65 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 66 -0.36915E-03 -0.31521E-16 -0.36915E-03 -0.31521E-16 0 0 67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 68 0.86610E-02 -0.16795E-16 0.86610E-02 -0.16795E-16 0 0 69 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 70 -0.88400E-01 0.95494E-17 -0.88400E-01 0.95494E-17 0 0 71 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (0.131662955573463,-2.025464513224546E-017) (9.533558243921825E-003,-2.025464513224546E-017) (96.5208359674462,0.000000000000000E+000) (-0.122129397329541,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 U 2+ L= 0 :-10303.485635 50877.674994 SPHERE CHARGE L= 4 : -0.000017 -0.001010 SPHERE CHARGE L= 6 : -0.000023 -0.000173 SPHERE CHARGE TOTAL= -10303.485675 SPHERE= 2 O 2- L= 0 : -39.346619 86.691393 SPHERE CHARGE L= 4 : 0.002247 0.002149 SPHERE CHARGE L= 6 : 0.000055 0.000115 SPHERE CHARGE TOTAL= -39.344316 PLANE WAVE CONTRIBUTION TOTAL= -0.460094 2. CONSTANT TERMS (H) SPHERE 1 U 2+ = -80.978440 SPHERE 2 O 2- = -0.651528 -------------------------------------------------------------------------------- TOTAL VALUE = -10424.920053 (H) :DEN : DENSITY INTEGRALS = -20849.84010565 :DEN : DENSITY INTEGRALS = -20849.84010565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97550 -3.97550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34089 -3.97550 -1.36539 v5,v5c,v5x -5.34089 -3.97550 -1.36539 :VZERY:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 :VZERX:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.6 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. PERCENT TIME COULOMB POT INT: 0.0 0. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.0 2. PERCENT TIME XCPOT SPHERES : 1.5 57. PERCENT TIME XCPOT INTERST : 0.9 34. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.04 0.00 TIME REANALYSE : 0.1 3. PERCENT