-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 50 NOT EQUIV ATOM Ce1 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 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 Ce1 Z=58.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.846593649 0.000000000 L= 4 M= 0 SPHERE MM = 0.168269718 0.000000000 L= 4 M= 4 SPHERE MM = 0.100560391 0.000000000 L= 6 M= 0 SPHERE MM = -0.100042842 0.000000000 L= 6 M= 4 SPHERE MM = 0.187163019 0.000000000 ATOM= 1 Ce1 Z=58.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.730315555 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.142805038 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.085342326 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.084805363 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.158656355 0.000000000 ATOM= 1 Ce1 Z=58.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.576909205 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.025464680 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.015218064 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.015237479 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.028506664 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.015218064 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.028506664 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 =29.87213 amass, r0: 140.100006103516 1.177782195447225E-004 nuc: 156 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.699616644173709 -0.699644401476673 4 -0.699692249341643 -0.699714765231970 6 -0.699724090636476 -0.699744413601170 8 -0.699661930480017 -0.699686542439433 10 -0.699603861283748 -0.699632509562015 12 -0.699641591031128 -0.699667613509412 14 -0.699715525748032 -0.699736437734853 16 -0.699708970220186 -0.699730333462604 18 -0.699632266879692 -0.699658937149920 20 -0.699606493261428 -0.699634957976096 22 -0.699672360446276 -0.699696250459108 24 -0.699725853969545 -0.699746055744085 26 -0.699682564550408 -0.699705749143236 28 -0.699610795543415 -0.699638960327773 30 -0.699623870666511 -0.699651124890850 32 -0.699701136378671 -0.699723039348852 34 -0.699720614615215 -0.699741176556802 36 -0.699651574681564 -0.699676904366262 38 -0.704099119817108 -0.704131513272230 40 -0.705086960927644 -0.705070327843357 42 -0.706476428285873 -0.706404719951497 44 -0.706086057704777 -0.706028162890832 46 -0.704524833548464 -0.704535105249387 48 -0.704258619902446 -0.704282549722130 50 -0.705712654088794 -0.705669190935343 52 -0.706581212887715 -0.706506019579692 54 -0.705506992058048 -0.705471983262284 56 -0.704170895764202 -0.704199454584935 58 -0.704695474046559 -0.704697300076757 60 -0.706243213186880 -0.706179600203682 62 -0.706374564433181 -0.706306334529170 64 -0.704884690630046 -0.704877434992599 66 -0.704117198015675 -0.704148621644587 68 -0.705296411310127 -0.705270429452913 70 -0.706545957428618 -0.706471926101193 72 -0.705907521871729 -0.705856379166390 74 -0.704377772374225 -0.704395516560366 76 -0.707909652377414 -0.707948146801015 78 -0.713106002942599 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-0.709008694235469 316 -0.707195354340424 -0.707259132942587 318 -0.711759926458501 -0.711731136715937 320 -0.715347207388846 -0.715365014989593 322 -0.712452376660629 -0.712424176860138 324 -0.707498584978400 -0.707551151325904 326 -0.708415734776018 -0.708438698530912 328 -0.713702736187978 -0.713685699659623 330 -0.715000491182649 -0.715009021189542 332 -0.710337323440601 -0.710319612888616 334 -0.704099119817108 -0.704131513272230 336 -0.705086960927644 -0.705070327843357 338 -0.706476428285873 -0.706404719951497 340 -0.706086057704777 -0.706028162890832 342 -0.704524833548464 -0.704535105249387 344 -0.704258619902446 -0.704282549722130 346 -0.705712654088794 -0.705669190935343 348 -0.706581212887715 -0.706506019579692 350 -0.705506992058048 -0.705471983262284 352 -0.704170895764202 -0.704199454584935 354 -0.704695474046559 -0.704697300076757 356 -0.706243213186880 -0.706179600203682 358 -0.706374564433181 -0.706306334529170 360 -0.704884690630046 -0.704877434992599 362 -0.704117198015675 -0.704148621644587 364 -0.705296411310127 -0.705270429452913 366 -0.706545957428618 -0.706471926101193 368 -0.705907521871729 -0.705856379166390 370 -0.704377772374225 -0.704395516560366 372 -0.699616644173709 -0.699644401476673 374 -0.699692249341643 -0.699714765231970 376 -0.699724090636476 -0.699744413601170 378 -0.699661930480017 -0.699686542439433 380 -0.699603861283748 -0.699632509562015 382 -0.699641591031128 -0.699667613509412 384 -0.699715525748032 -0.699736437734853 386 -0.699708970220186 -0.699730333462604 388 -0.699632266879692 -0.699658937149920 390 -0.699606493261428 -0.699634957976096 392 -0.699672360446276 -0.699696250459108 394 -0.699725853969545 -0.699746055744085 396 -0.699682564550408 -0.699705749143236 398 -0.699610795543415 -0.699638960327773 400 -0.699623870666511 -0.699651124890850 402 -0.699701136378671 -0.699723039348852 404 -0.699720614615215 -0.699741176556802 406 -0.699651574681564 -0.699676904366262 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.44414E-04 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.44414E-04 0.11353E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.70454E+00 0.00000E+00 -0.70454E+00 0.00000E+00 0 0 1 0.47472E-17 0.56731E-17 0.47472E-17 0.56731E-17 0 0 2 -0.40888E-01 -0.83267E-17 -0.40888E-01 -0.83267E-17 0 0 3 0.42449E-16 0.60750E-17 0.42449E-16 0.60750E-17 0 0 4 0.50623E-02 0.66058E-17 0.50623E-02 0.66058E-17 0 0 5 -0.12360E-16 -0.28623E-16 -0.12360E-16 -0.28623E-16 0 0 6 -0.95981E-03 -0.55234E-17 -0.95981E-03 -0.55234E-17 0 0 7 0.15871E-17 0.12398E-16 0.15871E-17 0.12398E-16 0 0 8 0.23746E-03 -0.83648E-17 0.23746E-03 -0.83648E-17 0 0 9 0.47840E-17 -0.18201E-16 0.47840E-17 -0.18201E-16 0 0 10 0.84661E-05 -0.23204E-16 0.84661E-05 -0.23204E-16 0 0 11 0.73762E-17 -0.45356E-17 0.73762E-17 -0.45356E-17 0 0 12 -0.43676E-04 0.25868E-16 -0.43676E-04 0.25868E-16 0 0 13 0.16761E-16 -0.16080E-17 0.16761E-16 -0.16080E-17 0 0 14 0.25712E-04 -0.12434E-16 0.25712E-04 -0.12434E-16 0 0 15 -0.20054E-16 -0.20082E-16 -0.20054E-16 -0.20082E-16 0 0 16 -0.70161E-05 0.00000E+00 -0.70161E-05 0.00000E+00 0 0 17 0.14716E-16 0.28377E-16 0.14716E-16 0.28377E-16 0 0 18 -0.10301E-05 0.92544E-17 -0.10301E-05 0.92544E-17 0 0 19 -0.64278E-17 -0.20429E-16 -0.64278E-17 -0.20429E-16 0 0 20 0.21542E-05 0.14251E-16 0.21542E-05 0.14251E-16 0 0 21 -0.15652E-16 -0.14158E-16 -0.15652E-16 -0.14158E-16 0 0 22 -0.11836E-05 -0.22181E-17 -0.11836E-05 -0.22181E-17 0 0 23 0.23134E-16 0.91172E-17 0.23134E-16 0.91172E-17 0 0 24 0.32381E-06 -0.13501E-16 0.32381E-06 -0.13501E-16 0 0 25 -0.23404E-16 -0.16188E-16 -0.23404E-16 -0.16188E-16 0 0 26 0.26979E-07 -0.12897E-17 0.26979E-07 -0.12897E-17 0 0 27 0.18700E-16 0.11683E-16 0.18700E-16 0.11683E-16 0 0 28 -0.78877E-07 0.69839E-17 -0.78877E-07 0.69839E-17 0 0 29 -0.19254E-16 -0.11815E-16 -0.19254E-16 -0.11815E-16 0 0 30 0.43416E-07 -0.10228E-16 0.43416E-07 -0.10228E-16 0 0 31 -0.17874E-16 0.30224E-18 -0.17874E-16 0.30224E-18 0 0 32 -0.11767E-07 0.00000E+00 -0.11767E-07 0.00000E+00 0 0 33 0.18981E-16 -0.11638E-16 0.18981E-16 -0.11638E-16 0 0 34 -0.87015E-09 0.18917E-16 -0.87015E-09 0.18917E-16 0 0 35 -0.43658E-16 0.14046E-18 -0.43658E-16 0.14046E-18 0 0 36 0.26167E-08 -0.23618E-16 0.26167E-08 -0.23618E-16 0 0 37 0.24628E-16 0.99314E-17 0.24628E-16 0.99314E-17 0 0 38 -0.14124E-08 0.21914E-16 -0.14124E-08 0.21914E-16 0 0 39 -0.19179E-16 0.37200E-18 -0.19179E-16 0.37200E-18 0 0 40 0.74825E-09 0.10067E-19 0.74825E-09 0.10067E-19 0 0 41 -0.19179E-16 -0.37200E-18 -0.19179E-16 -0.37200E-18 0 0 42 -0.14124E-08 -0.22763E-16 -0.14124E-08 -0.22763E-16 0 0 43 0.24628E-16 -0.99314E-17 0.24628E-16 -0.99314E-17 0 0 44 0.26167E-08 0.23747E-16 0.26167E-08 0.23747E-16 0 0 45 -0.43658E-16 -0.14046E-18 -0.43658E-16 -0.14046E-18 0 0 46 -0.87015E-09 -0.19485E-16 -0.87015E-09 -0.19485E-16 0 0 47 0.18981E-16 0.11638E-16 0.18981E-16 0.11638E-16 0 0 48 -0.11767E-07 0.00000E+00 -0.11767E-07 0.00000E+00 0 0 49 -0.17874E-16 -0.30224E-18 -0.17874E-16 -0.30224E-18 0 0 50 0.43416E-07 0.10071E-16 0.43416E-07 0.10071E-16 0 0 51 -0.19254E-16 0.11815E-16 -0.19254E-16 0.11815E-16 0 0 52 -0.78877E-07 -0.69438E-17 -0.78877E-07 -0.69438E-17 0 0 53 0.18700E-16 -0.11683E-16 0.18700E-16 -0.11683E-16 0 0 54 0.26979E-07 -0.67471E-18 0.26979E-07 -0.67471E-18 0 0 55 -0.23404E-16 0.16188E-16 -0.23404E-16 0.16188E-16 0 0 56 0.32381E-06 0.13517E-16 0.32381E-06 0.13517E-16 0 0 57 0.23134E-16 -0.91172E-17 0.23134E-16 -0.91172E-17 0 0 58 -0.11836E-05 0.24651E-17 -0.11836E-05 0.24651E-17 0 0 59 -0.15652E-16 0.14158E-16 -0.15652E-16 0.14158E-16 0 0 60 0.21542E-05 -0.14077E-16 0.21542E-05 -0.14077E-16 0 0 61 -0.64278E-17 0.20429E-16 -0.64278E-17 0.20429E-16 0 0 62 -0.10301E-05 -0.99356E-17 -0.10301E-05 -0.99356E-17 0 0 63 0.14716E-16 -0.28377E-16 0.14716E-16 -0.28377E-16 0 0 64 -0.70161E-05 0.00000E+00 -0.70161E-05 0.00000E+00 0 0 65 -0.20054E-16 0.20082E-16 -0.20054E-16 0.20082E-16 0 0 66 0.25712E-04 0.10052E-16 0.25712E-04 0.10052E-16 0 0 67 0.16761E-16 0.16080E-17 0.16761E-16 0.16080E-17 0 0 68 -0.43676E-04 -0.25822E-16 -0.43676E-04 -0.25822E-16 0 0 69 0.73762E-17 0.45356E-17 0.73762E-17 0.45356E-17 0 0 70 0.84661E-05 0.22030E-16 0.84661E-05 0.22030E-16 0 0 71 0.47840E-17 0.18201E-16 0.47840E-17 0.18201E-16 0 0 72 0.23746E-03 0.83388E-17 0.23746E-03 0.83388E-17 0 0 73 0.15871E-17 -0.12398E-16 0.15871E-17 -0.12398E-16 0 0 74 -0.95981E-03 0.48237E-17 -0.95981E-03 0.48237E-17 0 0 75 -0.12360E-16 0.28623E-16 -0.12360E-16 0.28623E-16 0 0 76 0.50623E-02 -0.69953E-17 0.50623E-02 -0.69953E-17 0 0 77 0.42449E-16 -0.60750E-17 0.42449E-16 -0.60750E-17 0 0 78 -0.40888E-01 0.16556E-16 -0.40888E-01 0.16556E-16 0 0 79 0.47472E-17 -0.56731E-17 0.47472E-17 -0.56731E-17 v-mean, v0,u0 (4.583433286750002E-002,-8.452835903979898E-018) (3.110595074849343E-003,-8.452835903979898E-018) (166.470392458984,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Ce1 L= 0 : -3355.471838 14418.137474 SPHERE CHARGE L= 4 : 0.000028 -0.000051 SPHERE CHARGE L= 6 : -0.000003 -0.000010 SPHERE CHARGE TOTAL= -3355.471813 PLANE WAVE CONTRIBUTION TOTAL= -0.258911 2. CONSTANT TERMS (H) SPHERE 1 Ce1 = -38.468679 -------------------------------------------------------------------------------- TOTAL VALUE = -3394.199402 (H) :DEN : DENSITY INTEGRALS = -6788.398805 :DEN : DENSITY INTEGRALS = -6788.398805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. 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 : 0.7 25. PERCENT TIME XCPOT INTERST : 2.0 67. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.05 0.00 TIME REANALYSE : 0.2 6. PERCENT