-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 85 NOT EQUIV ATOM Ni1 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 1 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 0.000 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 64 64 64 2.00000000000000 allocation of cfft,cfft1,ust,fft: 25 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Ni1 Z=28.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.488609254 0.000000000 L= 4 M= 0 SPHERE MM = -0.013386617 0.000000000 L= 4 M= 4 SPHERE MM = -0.008000034 0.000000000 L= 6 M= 0 SPHERE MM = -0.125517069 0.000000000 L= 6 M= 4 SPHERE MM = 0.234820934 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.029955129 0.000000000 L= 4 M= 0 SPHERE MM = -0.094737386 0.000000000 L= 4 M= 4 SPHERE MM = -0.056616417 0.000000000 L= 6 M= 0 SPHERE MM = -0.007101667 0.000000000 L= 6 M= 4 SPHERE MM = 0.013286002 0.000000000 ATOM= 1 Ni1 Z=28.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.559152351 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.220349483 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.131684007 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.125604463 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.234984493 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.953830209 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.091505595 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.054685057 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007117092 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.013314860 0.000000000 ATOM= 1 Ni1 Z=28.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.047761605 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.206962866 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.123683973 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000087394 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000163559 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.123683973 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000163559 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.983785338 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.003231791 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001931361 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000015425 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000028859 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001931361 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000028859 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 =25.01725 amass, r0: 58.7000007629395 8.813159614954700E-005 nuc: 43 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36049E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54760E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.847564004194916 -0.867495830656950 4 -0.847703722531995 -0.867648798818542 6 -0.847762468468259 -0.867713253259776 8 -0.847647732090914 -0.867587443527438 10 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-0.868706869391428 -0.868237506635196 402 -0.868696800174644 -0.868241374694432 404 -0.868694261759214 -0.868242350239499 406 -0.868703259040467 -0.868238893234507 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.46095E-03 ATOM 2 LARGEST SIGMA AT R(781)= 1.850 and MAX DIFF: 0.46095E-03 0.18855E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.81938E+00 0.00000E+00 -0.81938E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.64174E-01 0.65052E-18 -0.64174E-01 0.65052E-18 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.16101E-01 -0.47705E-17 0.16101E-01 -0.47705E-17 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 0.13604E-02 -0.36660E-17 0.13604E-02 -0.36660E-17 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 -0.40371E-03 -0.97985E-17 -0.40371E-03 -0.97985E-17 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.10090E-02 0.71604E-17 0.10090E-02 0.71604E-17 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 -0.77803E-03 0.21250E-16 -0.77803E-03 0.21250E-16 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 0.43348E-03 -0.26021E-17 0.43348E-03 -0.26021E-17 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 -0.19436E-03 -0.27756E-16 -0.19436E-03 -0.27756E-16 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 0.18220E-03 0.60715E-17 0.18220E-03 0.60715E-17 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 -0.31416E-04 0.17781E-16 -0.31416E-04 0.17781E-16 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 0.59283E-04 -0.11567E-16 0.59283E-04 -0.11567E-16 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 -0.11317E-05 -0.98256E-17 -0.11317E-05 -0.98256E-17 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 0.15061E-04 -0.22150E-16 0.15061E-04 -0.22150E-16 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.30638E-05 0.20600E-16 0.30638E-05 0.20600E-16 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 0.42867E-05 -0.31225E-16 0.42867E-05 -0.31225E-16 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 0.35139E-05 0.00000E+00 0.35139E-05 0.00000E+00 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 0.42867E-05 0.25370E-16 0.42867E-05 0.25370E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 0.30638E-05 -0.20383E-16 0.30638E-05 -0.20383E-16 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 0.15061E-04 0.18885E-16 0.15061E-04 0.18885E-16 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 -0.11317E-05 0.97985E-17 -0.11317E-05 0.97985E-17 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 0.59283E-04 0.49920E-17 0.59283E-04 0.49920E-17 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 -0.31416E-04 -0.16914E-16 -0.31416E-04 -0.16914E-16 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 0.18220E-03 -0.95410E-17 0.18220E-03 -0.95410E-17 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 -0.19436E-03 0.27756E-16 -0.19436E-03 0.27756E-16 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 0.43348E-03 0.60715E-17 0.43348E-03 0.60715E-17 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 -0.77803E-03 -0.20383E-16 -0.77803E-03 -0.20383E-16 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 0.10090E-02 -0.18296E-18 0.10090E-02 -0.18296E-18 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 -0.40371E-03 0.98256E-17 -0.40371E-03 0.98256E-17 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 0.13604E-02 -0.41128E-18 0.13604E-02 -0.41128E-18 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 0.16101E-01 0.28189E-17 0.16101E-01 0.28189E-17 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 -0.64174E-01 0.12143E-16 -0.64174E-01 0.12143E-16 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (2.721219226533392E-002,-2.654660690488650E-018) (4.556059251975025E-003,-2.654660690488650E-018) (59.7180620221471,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Ni1 L= 0 : -631.068329 2250.009864 SPHERE CHARGE L= 4 : -0.001472 -0.029736 SPHERE CHARGE L= 6 : 0.000085 0.000157 SPHERE CHARGE TOTAL= -631.069716 SPHERE= 2 O 1 L= 0 : -36.786502 89.242630 SPHERE CHARGE L= 4 : 0.000816 0.000723 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -36.785682 PLANE WAVE CONTRIBUTION TOTAL= -0.136040 2. CONSTANT TERMS (H) SPHERE 1 Ni1 = -14.125846 SPHERE 2 O 1 = -1.324787 -------------------------------------------------------------------------------- TOTAL VALUE = -683.442069 (H) :DEN : DENSITY INTEGRALS = -1366.884138 :DEN : DENSITY INTEGRALS = -1366.884138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44679 -2.44679 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54488 -2.44679 -1.09810 v5,v5c,v5x -3.54488 -2.44679 -1.09810 :VZERY:v0,v0c,v0x -0.81938 0.00000 -0.81938 v5,v5c,v5x -0.81938 0.00000 -0.81938 :VZERX:v0,v0c,v0x -0.81938 0.00000 -0.81938 v5,v5c,v5x -0.81938 0.00000 -0.81938 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.4 100. 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 : 1.9 56. PERCENT TIME XCPOT INTERST : 1.2 36. PERCENT TIME TOTAL ENERGY : 0.0 1. PERCENT TIME REAN0, REAN3 : 0.05 0.00 TIME REANALYSE : 0.1 4. PERCENT