-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 60 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 C 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 iff1-3,faciff 90 90 90 2.00000000000000 allocation of cfft,cfft1,ust,fft: 69 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 = 0.982235502 0.000000000 L= 4 M= 0 SPHERE MM = -0.642043045 0.000000000 L= 4 M= 4 SPHERE MM = -0.383694108 0.000000000 L= 6 M= 0 SPHERE MM = -0.643651190 0.000000000 L= 6 M= 4 SPHERE MM = 1.204161115 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.098166813 0.000000000 L= 4 M= 0 SPHERE MM = -0.399320321 0.000000000 L= 4 M= 4 SPHERE MM = -0.238639536 0.000000000 L= 6 M= 0 SPHERE MM = -0.121817168 0.000000000 L= 6 M= 4 SPHERE MM = 0.227899053 0.000000000 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 3.172255864 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.726407648 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.434111685 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.579082472 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.083364188 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.058070188 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.394499846 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.235758767 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.121404786 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.227127575 0.000000000 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 4.154491365 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.084364604 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.050417577 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.064568718 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.120796927 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.050417577 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.120796927 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.959903375 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.004820475 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.002880768 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000412382 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000771478 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.002880768 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000771478 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 =34.57318 amass, r0: 238.000000000000 1.405328711166245E-004 nuc: 28 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 amass, r0: 12.0000000000000 5.191736975676381E-005 nuc: 1 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.897564323841982 -0.897005238644321 4 -0.897691686744954 -0.897220866522995 6 -0.897745321431744 -0.897311723171135 8 -0.897640614025802 -0.897134378517069 10 -0.897542788559920 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-0.839695771385982 -0.839857197610441 356 -0.841071153518316 -0.841134930705669 358 -0.841192879136964 -0.841244174872243 360 -0.839858087366708 -0.840012472739545 362 -0.839209765821483 -0.839384240360634 364 -0.840216884345192 -0.840351231415378 366 -0.841352888504370 -0.841386913733301 368 -0.840763617284437 -0.840856316267932 370 -0.839426887057322 -0.839597062176678 372 -0.905379436843596 -0.905468433519351 374 -0.905480033378696 -0.905563127355462 376 -0.905522436464172 -0.905603027411992 378 -0.905439677883794 -0.905525145805446 380 -0.905362440659043 -0.905452429668890 382 -0.905412616376873 -0.905499671710303 384 -0.905511028461053 -0.905592293684455 386 -0.905502297885816 -0.905584078702842 388 -0.905400213615239 -0.905487995276031 390 -0.905365939861333 -0.905455724685206 392 -0.905453558323549 -0.905538210622982 394 -0.905524785330385 -0.905605237368118 396 -0.905467140434566 -0.905550993721814 398 -0.905371660045338 -0.905461110953066 400 -0.905389046768663 -0.905477481727161 402 -0.905491866073098 -0.905574262461380 404 -0.905517806388515 -0.905598671076154 406 -0.905425898452880 -0.905512175120220 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.11605E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.190 and MAX DIFF: 0.11605E-02 0.37192E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.90814E+00 0.00000E+00 -0.90814E+00 0.00000E+00 0 0 1 -0.85235E-17 -0.17220E-16 -0.85235E-17 -0.17220E-16 0 0 2 -0.90020E-01 0.19338E-16 -0.90020E-01 0.19338E-16 0 0 3 0.26917E-16 0.37000E-16 0.26917E-16 0.37000E-16 0 0 4 0.56346E-02 -0.12476E-17 0.56346E-02 -0.12476E-17 0 0 5 -0.32394E-16 -0.18048E-16 -0.32394E-16 -0.18048E-16 0 0 6 0.83368E-03 0.26103E-17 0.83368E-03 0.26103E-17 0 0 7 0.14850E-16 0.17250E-16 0.14850E-16 0.17250E-16 0 0 8 -0.62517E-03 -0.97468E-20 -0.62517E-03 -0.97468E-20 0 0 9 -0.22093E-16 -0.10052E-16 -0.22093E-16 -0.10052E-16 0 0 10 0.37027E-03 0.55569E-17 0.37027E-03 0.55569E-17 0 0 11 0.77578E-17 -0.12156E-17 0.77578E-17 -0.12156E-17 0 0 12 -0.15931E-03 -0.16032E-16 -0.15931E-03 -0.16032E-16 0 0 13 0.72033E-17 0.59678E-17 0.72033E-17 0.59678E-17 0 0 14 0.51260E-04 -0.77975E-17 0.51260E-04 -0.77975E-17 0 0 15 -0.81093E-17 -0.54022E-17 -0.81093E-17 -0.54022E-17 0 0 16 -0.24734E-05 -0.20593E-18 -0.24734E-05 -0.20593E-18 0 0 17 0.16953E-16 0.12548E-16 0.16953E-16 0.12548E-16 0 0 18 -0.14346E-04 0.00000E+00 -0.14346E-04 0.00000E+00 0 0 19 -0.32326E-17 -0.44200E-17 -0.32326E-17 -0.44200E-17 0 0 20 0.16658E-04 0.32859E-17 0.16658E-04 0.32859E-17 0 0 21 -0.35994E-18 -0.23463E-17 -0.35994E-18 -0.23463E-17 0 0 22 -0.13700E-04 0.38423E-17 -0.13700E-04 0.38423E-17 0 0 23 0.76042E-17 0.12551E-16 0.76042E-17 0.12551E-16 0 0 24 0.96925E-05 0.12919E-16 0.96925E-05 0.12919E-16 0 0 25 -0.90237E-19 -0.69148E-17 -0.90237E-19 -0.69148E-17 0 0 26 -0.62550E-05 -0.83662E-17 -0.62550E-05 -0.83662E-17 0 0 27 -0.53544E-17 -0.34622E-18 -0.53544E-17 -0.34622E-18 0 0 28 0.37724E-05 0.19680E-16 0.37724E-05 0.19680E-16 0 0 29 0.91869E-18 0.17381E-17 0.91869E-18 0.17381E-17 0 0 30 -0.21508E-05 -0.21651E-16 -0.21508E-05 -0.21651E-16 0 0 31 0.61613E-17 -0.13005E-16 0.61613E-17 -0.13005E-16 0 0 32 0.11644E-05 -0.49147E-18 0.11644E-05 -0.49147E-18 0 0 33 0.68547E-18 -0.99086E-17 0.68547E-18 -0.99086E-17 0 0 34 -0.59837E-06 0.23408E-16 -0.59837E-06 0.23408E-16 0 0 35 -0.30724E-17 0.14375E-16 -0.30724E-17 0.14375E-16 0 0 36 0.29035E-06 0.00000E+00 0.29035E-06 0.00000E+00 0 0 37 0.16659E-16 -0.16049E-16 0.16659E-16 -0.16049E-16 0 0 38 -0.13160E-06 0.22005E-16 -0.13160E-06 0.22005E-16 0 0 39 -0.22252E-16 0.20264E-16 -0.22252E-16 0.20264E-16 0 0 40 0.54682E-07 -0.19187E-17 0.54682E-07 -0.19187E-17 0 0 41 -0.21583E-17 -0.79986E-17 -0.21583E-17 -0.79986E-17 0 0 42 -0.19984E-07 -0.10042E-16 -0.19984E-07 -0.10042E-16 0 0 43 0.87912E-17 -0.16487E-16 0.87912E-17 -0.16487E-16 0 0 44 0.47945E-08 0.11602E-16 0.47945E-08 0.11602E-16 0 0 45 -0.13724E-16 0.44323E-32 -0.13724E-16 0.44323E-32 0 0 46 0.47945E-08 -0.30485E-17 0.47945E-08 -0.30485E-17 0 0 47 0.87912E-17 0.16487E-16 0.87912E-17 0.16487E-16 0 0 48 -0.19984E-07 0.99650E-17 -0.19984E-07 0.99650E-17 0 0 49 -0.21583E-17 0.79986E-17 -0.21583E-17 0.79986E-17 0 0 50 0.54682E-07 0.18287E-17 0.54682E-07 0.18287E-17 0 0 51 -0.22252E-16 -0.20264E-16 -0.22252E-16 -0.20264E-16 0 0 52 -0.13160E-06 -0.21044E-16 -0.13160E-06 -0.21044E-16 0 0 53 0.16659E-16 0.16049E-16 0.16659E-16 0.16049E-16 0 0 54 0.29035E-06 0.00000E+00 0.29035E-06 0.00000E+00 0 0 55 -0.30724E-17 -0.14375E-16 -0.30724E-17 -0.14375E-16 0 0 56 -0.59837E-06 -0.22951E-16 -0.59837E-06 -0.22951E-16 0 0 57 0.68547E-18 0.99086E-17 0.68547E-18 0.99086E-17 0 0 58 0.11644E-05 -0.44318E-17 0.11644E-05 -0.44318E-17 0 0 59 0.61613E-17 0.13005E-16 0.61613E-17 0.13005E-16 0 0 60 -0.21508E-05 0.21639E-16 -0.21508E-05 0.21639E-16 0 0 61 0.91869E-18 -0.17381E-17 0.91869E-18 -0.17381E-17 0 0 62 0.37724E-05 -0.20568E-16 0.37724E-05 -0.20568E-16 0 0 63 -0.53544E-17 0.34622E-18 -0.53544E-17 0.34622E-18 0 0 64 -0.62550E-05 0.53337E-17 -0.62550E-05 0.53337E-17 0 0 65 -0.90237E-19 0.69148E-17 -0.90237E-19 0.69148E-17 0 0 66 0.96925E-05 -0.12901E-16 0.96925E-05 -0.12901E-16 0 0 67 0.76042E-17 -0.12551E-16 0.76042E-17 -0.12551E-16 0 0 68 -0.13700E-04 -0.22911E-17 -0.13700E-04 -0.22911E-17 0 0 69 -0.35994E-18 0.23463E-17 -0.35994E-18 0.23463E-17 0 0 70 0.16658E-04 0.44573E-18 0.16658E-04 0.44573E-18 0 0 71 -0.32326E-17 0.44200E-17 -0.32326E-17 0.44200E-17 0 0 72 -0.14346E-04 0.00000E+00 -0.14346E-04 0.00000E+00 0 0 73 0.16953E-16 -0.12548E-16 0.16953E-16 -0.12548E-16 0 0 74 -0.24734E-05 0.48342E-17 -0.24734E-05 0.48342E-17 0 0 75 -0.81093E-17 0.54022E-17 -0.81093E-17 0.54022E-17 0 0 76 0.51260E-04 0.37557E-17 0.51260E-04 0.37557E-17 0 0 77 0.72033E-17 -0.59678E-17 0.72033E-17 -0.59678E-17 0 0 78 -0.15931E-03 0.16091E-16 -0.15931E-03 0.16091E-16 0 0 79 0.77578E-17 0.12156E-17 0.77578E-17 0.12156E-17 0 0 80 0.37027E-03 0.40861E-17 0.37027E-03 0.40861E-17 0 0 81 -0.22093E-16 0.10052E-16 -0.22093E-16 0.10052E-16 0 0 82 -0.62517E-03 -0.14017E-16 -0.62517E-03 -0.14017E-16 0 0 83 0.14850E-16 -0.17250E-16 0.14850E-16 -0.17250E-16 0 0 84 0.83368E-03 -0.25999E-17 0.83368E-03 -0.25999E-17 0 0 85 -0.32394E-16 0.18048E-16 -0.32394E-16 0.18048E-16 0 0 86 0.56346E-02 -0.45043E-17 0.56346E-02 -0.45043E-17 0 0 87 0.26917E-16 -0.37000E-16 0.26917E-16 -0.37000E-16 0 0 88 -0.90020E-01 -0.16109E-16 -0.90020E-01 -0.16109E-16 0 0 89 -0.85235E-17 0.17220E-16 -0.85235E-17 0.17220E-16 v-mean, v0,u0 (0.152121305744161,-1.034549714801253E-017) (9.590966654066141E-003,-1.034549714801253E-017) (98.7462097148718,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 U L= 0 :-10305.582137 50824.423207 SPHERE CHARGE L= 4 : 0.000178 -0.002304 SPHERE CHARGE L= 6 : 0.000004 -0.000534 SPHERE CHARGE TOTAL= -10305.581955 SPHERE= 2 C L= 0 : -19.642605 40.633365 SPHERE CHARGE L= 4 : 0.002812 0.001570 SPHERE CHARGE L= 6 : 0.000048 0.000027 SPHERE CHARGE TOTAL= -19.639745 PLANE WAVE CONTRIBUTION TOTAL= -0.473536 2. CONSTANT TERMS (H) SPHERE 1 U = -78.978519 SPHERE 2 C = -0.991354 -------------------------------------------------------------------------------- TOTAL VALUE = -10405.665110 (H) :DEN : DENSITY INTEGRALS = -20811.330220 :DEN : DENSITY INTEGRALS = -20811.330220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19288 -4.19288 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60450 -4.19288 -1.41162 v5,v5c,v5x -5.60450 -4.19288 -1.41162 :VZERY:v0,v0c,v0x -0.90814 0.00000 -0.90814 v5,v5c,v5x -0.90814 0.00000 -0.90814 :VZERX:v0,v0c,v0x -0.90814 0.00000 -0.90814 v5,v5c,v5x -0.90814 0.00000 -0.90814 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. 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 1. PERCENT TIME XCPOT SPHERES : 1.1 36. PERCENT TIME XCPOT INTERST : 1.6 53. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.07 0.00 TIME REANALYSE : 0.2 6. PERCENT