-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 59 NOT EQUIV ATOM Np 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 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 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.930604004 0.000000000 L= 4 M= 0 SPHERE MM = -0.862137801 0.000000000 L= 4 M= 4 SPHERE MM = -0.515225883 0.000000000 L= 6 M= 0 SPHERE MM = -0.389889391 0.000000000 L= 6 M= 4 SPHERE MM = 0.729416260 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.104618989 0.000000000 L= 4 M= 0 SPHERE MM = -0.375706786 0.000000000 L= 4 M= 4 SPHERE MM = -0.224527750 0.000000000 L= 6 M= 0 SPHERE MM = -0.115606463 0.000000000 L= 6 M= 4 SPHERE MM = 0.216279888 0.000000000 ATOM= 1 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.964405718 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.854629609 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.510738966 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.360737238 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.674877594 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.008811928 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.353344674 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.211163847 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.110218689 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.206200305 0.000000000 ATOM= 1 Np Z=93.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.895009722 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.007508192 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.004486917 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.029152153 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.054538667 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.004486917 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.054538667 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.904192939 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.022362112 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.013363903 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005387774 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010079583 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.013363903 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010079583 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 =29.80456 amass, r0: 237.000000000000 1.403357700569627E-004 nuc: 28 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56501E+00 amass, r0: 12.0000000000000 5.191736975676381E-005 nuc: 1 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91535E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.883438986917771 -0.883006181234621 4 -0.883522727596665 -0.883124381227203 6 -0.883558012196044 -0.883174185803504 8 -0.883489139440532 -0.883076971394478 10 -0.883424834138224 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-0.829866212386777 -0.830498299099850 356 -0.831157382315283 -0.831768256270437 358 -0.831272013114436 -0.831876835607705 360 -0.830018169678308 -0.830652629268142 362 -0.829411981463301 -0.830028220134988 364 -0.830354489798892 -0.830989326353848 366 -0.831422776367602 -0.832018705800157 368 -0.830868013690632 -0.831491337401892 370 -0.829614762745380 -0.830239746777251 372 -0.892688345366926 -0.892356460104214 374 -0.892785938086890 -0.892448945954218 376 -0.892827074156674 -0.892487915656946 378 -0.892746787951043 -0.892411850023987 380 -0.892671856407905 -0.892340829417212 382 -0.892720534473649 -0.892386969910991 384 -0.892816007078130 -0.892477432208859 386 -0.892807537388319 -0.892469408776834 388 -0.892708501977166 -0.892375565737362 390 -0.892675251188378 -0.892344047603287 392 -0.892760253854562 -0.892424610207802 394 -0.892829352823152 -0.892490074083293 396 -0.892773430286106 -0.892437095241778 398 -0.892680800665532 -0.892349308278975 400 -0.892697668462451 -0.892365297334014 402 -0.892797417268637 -0.892459821421703 404 -0.892822582453844 -0.892483660898248 406 -0.892733419985946 -0.892399181777589 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.12706E-02 ATOM 2 LARGEST SIGMA AT R(777)= 2.099 and MAX DIFF: 0.13584E-02 0.29183E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.88338E+00 0.00000E+00 -0.88338E+00 0.00000E+00 0 0 1 0.28168E-17 -0.14592E-16 0.28168E-17 -0.14592E-16 0 0 2 -0.88013E-01 0.19096E-16 -0.88013E-01 0.19096E-16 0 0 3 0.34720E-16 0.26689E-16 0.34720E-16 0.26689E-16 0 0 4 0.49125E-02 -0.16098E-16 0.49125E-02 -0.16098E-16 0 0 5 0.86087E-17 -0.19770E-16 0.86087E-17 -0.19770E-16 0 0 6 0.84382E-03 0.24217E-17 0.84382E-03 0.24217E-17 0 0 7 0.16470E-17 0.72654E-17 0.16470E-17 0.72654E-17 0 0 8 -0.63694E-03 0.83822E-17 -0.63694E-03 0.83822E-17 0 0 9 -0.10867E-16 -0.80782E-17 -0.10867E-16 -0.80782E-17 0 0 10 0.38889E-03 0.23592E-17 0.38889E-03 0.23592E-17 0 0 11 0.95459E-17 -0.87953E-17 0.95459E-17 -0.87953E-17 0 0 12 -0.18061E-03 0.56621E-17 -0.18061E-03 0.56621E-17 0 0 13 0.13495E-16 -0.21980E-17 0.13495E-16 -0.21980E-17 0 0 14 0.67491E-04 0.00000E+00 0.67491E-04 0.00000E+00 0 0 15 0.16512E-17 0.68639E-17 0.16512E-17 0.68639E-17 0 0 16 -0.12220E-04 0.00000E+00 -0.12220E-04 0.00000E+00 0 0 17 0.40269E-17 0.37951E-17 0.40269E-17 0.37951E-17 0 0 18 -0.97022E-05 -0.19299E-18 -0.97022E-05 -0.19299E-18 0 0 19 -0.75387E-17 0.20830E-17 -0.75387E-17 0.20830E-17 0 0 20 0.15219E-04 -0.14213E-16 0.15219E-04 -0.14213E-16 0 0 21 -0.35767E-17 -0.13382E-17 -0.35767E-17 -0.13382E-17 0 0 22 -0.13914E-04 -0.70820E-17 -0.13914E-04 -0.70820E-17 0 0 23 -0.24759E-17 -0.73287E-17 -0.24759E-17 -0.73287E-17 0 0 24 0.10548E-04 0.13471E-16 0.10548E-04 0.13471E-16 0 0 25 -0.35538E-17 0.72949E-17 -0.35538E-17 0.72949E-17 0 0 26 -0.72051E-05 -0.99667E-17 -0.72051E-05 -0.99667E-17 0 0 27 0.16764E-16 -0.99587E-17 0.16764E-16 -0.99587E-17 0 0 28 0.45781E-05 -0.28682E-17 0.45781E-05 -0.28682E-17 0 0 29 -0.90026E-17 0.87536E-17 -0.90026E-17 0.87536E-17 0 0 30 -0.27467E-05 -0.23335E-16 -0.27467E-05 -0.23335E-16 0 0 31 -0.11803E-16 -0.15011E-17 -0.11803E-16 -0.15011E-17 0 0 32 0.15672E-05 0.00000E+00 0.15672E-05 0.00000E+00 0 0 33 0.41563E-17 0.10677E-16 0.41563E-17 0.10677E-16 0 0 34 -0.85476E-06 -0.13323E-16 -0.85476E-06 -0.13323E-16 0 0 35 0.14610E-16 -0.51284E-17 0.14610E-16 -0.51284E-17 0 0 36 0.45301E-06 -0.25056E-17 0.45301E-06 -0.25056E-17 0 0 37 0.81442E-17 0.16783E-17 0.81442E-17 0.16783E-17 0 0 38 -0.25315E-06 0.75889E-17 -0.25315E-06 0.75889E-17 0 0 39 -0.31357E-18 0.11561E-16 -0.31357E-18 0.11561E-16 0 0 40 0.19318E-06 -0.18101E-19 0.19318E-06 -0.18101E-19 0 0 41 -0.31357E-18 -0.11561E-16 -0.31357E-18 -0.11561E-16 0 0 42 -0.25315E-06 -0.93000E-17 -0.25315E-06 -0.93000E-17 0 0 43 0.81442E-17 -0.16783E-17 0.81442E-17 -0.16783E-17 0 0 44 0.45301E-06 0.26405E-17 0.45301E-06 0.26405E-17 0 0 45 0.14610E-16 0.51284E-17 0.14610E-16 0.51284E-17 0 0 46 -0.85476E-06 0.13199E-16 -0.85476E-06 0.13199E-16 0 0 47 0.41563E-17 -0.10677E-16 0.41563E-17 -0.10677E-16 0 0 48 0.15672E-05 0.00000E+00 0.15672E-05 0.00000E+00 0 0 49 -0.11803E-16 0.15011E-17 -0.11803E-16 0.15011E-17 0 0 50 -0.27467E-05 0.17884E-16 -0.27467E-05 0.17884E-16 0 0 51 -0.90026E-17 -0.87536E-17 -0.90026E-17 -0.87536E-17 0 0 52 0.45781E-05 0.28455E-17 0.45781E-05 0.28455E-17 0 0 53 0.16764E-16 0.99587E-17 0.16764E-16 0.99587E-17 0 0 54 -0.72051E-05 0.92408E-17 -0.72051E-05 0.92408E-17 0 0 55 -0.35538E-17 -0.72949E-17 -0.35538E-17 -0.72949E-17 0 0 56 0.10548E-04 -0.13514E-16 0.10548E-04 -0.13514E-16 0 0 57 -0.24759E-17 0.73287E-17 -0.24759E-17 0.73287E-17 0 0 58 -0.13914E-04 0.85032E-17 -0.13914E-04 0.85032E-17 0 0 59 -0.35767E-17 0.13382E-17 -0.35767E-17 0.13382E-17 0 0 60 0.15219E-04 0.14402E-16 0.15219E-04 0.14402E-16 0 0 61 -0.75387E-17 -0.20830E-17 -0.75387E-17 -0.20830E-17 0 0 62 -0.97022E-05 0.23459E-18 -0.97022E-05 0.23459E-18 0 0 63 0.40269E-17 -0.37951E-17 0.40269E-17 -0.37951E-17 0 0 64 -0.12220E-04 0.00000E+00 -0.12220E-04 0.00000E+00 0 0 65 0.16512E-17 -0.68639E-17 0.16512E-17 -0.68639E-17 0 0 66 0.67491E-04 -0.10141E-16 0.67491E-04 -0.10141E-16 0 0 67 0.13495E-16 0.21980E-17 0.13495E-16 0.21980E-17 0 0 68 -0.18061E-03 -0.55552E-17 -0.18061E-03 -0.55552E-17 0 0 69 0.95459E-17 0.87953E-17 0.95459E-17 0.87953E-17 0 0 70 0.38889E-03 -0.32876E-17 0.38889E-03 -0.32876E-17 0 0 71 -0.10867E-16 0.80782E-17 -0.10867E-16 0.80782E-17 0 0 72 -0.63694E-03 -0.83212E-17 -0.63694E-03 -0.83212E-17 0 0 73 0.16470E-17 -0.72654E-17 0.16470E-17 -0.72654E-17 0 0 74 0.84382E-03 -0.49185E-17 0.84382E-03 -0.49185E-17 0 0 75 0.86087E-17 0.19770E-16 0.86087E-17 0.19770E-16 0 0 76 0.49125E-02 0.15690E-16 0.49125E-02 0.15690E-16 0 0 77 0.34720E-16 -0.26689E-16 0.34720E-16 -0.26689E-16 0 0 78 -0.88013E-01 0.10201E-17 -0.88013E-01 0.10201E-17 0 0 79 0.28168E-17 0.14592E-16 0.28168E-17 0.14592E-16 v-mean, v0,u0 (0.130563003078926,-8.440592663804221E-018) (7.932153220640392E-003,-8.440592663804221E-018) (101.004873644197,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Np L= 0 :-10577.018542 52516.786474 SPHERE CHARGE L= 4 : 0.000118 -0.002047 SPHERE CHARGE L= 6 : 0.000009 -0.000097 SPHERE CHARGE TOTAL= -10577.018415 SPHERE= 2 C L= 0 : -19.554682 40.823075 SPHERE CHARGE L= 4 : 0.002407 0.001407 SPHERE CHARGE L= 6 : 0.000042 0.000030 SPHERE CHARGE TOTAL= -19.552234 PLANE WAVE CONTRIBUTION TOTAL= -0.400593 2. CONSTANT TERMS (H) SPHERE 1 Np = -74.742596 SPHERE 2 C = -0.869588 -------------------------------------------------------------------------------- TOTAL VALUE = -10672.583425 (H) :DEN : DENSITY INTEGRALS = -21345.166850 :DEN : DENSITY INTEGRALS = -21345.166850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87883 -3.87883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.25805 -3.87883 -1.37922 v5,v5c,v5x -5.25805 -3.87883 -1.37922 :VZERY:v0,v0c,v0x -0.88338 0.00000 -0.88338 v5,v5c,v5x -0.88338 0.00000 -0.88338 :VZERX:v0,v0c,v0x -0.88338 0.00000 -0.88338 v5,v5c,v5x -0.88338 0.00000 -0.88338 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.4 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 0. PERCENT TIME COULOMB POT INT: 0.0 0. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.0 0. PERCENT TIME XCPOT SPHERES : 1.1 46. PERCENT TIME XCPOT INTERST : 1.1 46. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.05 0.00 TIME REANALYSE : 0.1 5. PERCENT