-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 87 NOT EQUIV ATOM Fe1 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 0.500 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 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 Fe1 Z=26.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.460994977 0.000000000 L= 4 M= 0 SPHERE MM = -0.295084184 0.000000000 L= 4 M= 4 SPHERE MM = -0.176346529 0.000000000 L= 6 M= 0 SPHERE MM = -0.133559717 0.000000000 L= 6 M= 4 SPHERE MM = 0.249867350 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.021620153 0.000000000 L= 4 M= 0 SPHERE MM = -0.094082002 0.000000000 L= 4 M= 4 SPHERE MM = -0.056224750 0.000000000 L= 6 M= 0 SPHERE MM = -0.009650574 0.000000000 L= 6 M= 4 SPHERE MM = 0.018054570 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.488163501 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.291923419 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.174457618 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.111175078 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.207989566 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.790849955 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.075642833 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.045205243 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.008049474 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.015059190 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.949158478 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.003160765 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001888911 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.022384638 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.041877784 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001888911 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.041877784 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.769229802 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.018439169 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.011019508 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001601099 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.002995380 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.011019508 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.002995380 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 =25.47905 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 42 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28315E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48376E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.845182333518289 -0.859888771763938 4 -0.845272713186095 -0.860014996963490 6 -0.845310738759114 -0.860068183029284 8 -0.845236484783599 -0.859964368232762 10 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-0.843594335746883 -0.842340044590608 402 -0.843577653931715 -0.842352531500926 404 -0.843573447660502 -0.842355680765975 406 -0.843588355040309 -0.842344520825380 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.11698E-02 ATOM 2 LARGEST SIGMA AT R(781)= 1.900 and MAX DIFF: 0.11698E-02 0.43445E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.76094E+00 0.00000E+00 -0.76094E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.59684E-01 0.10842E-16 -0.59684E-01 0.10842E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.12898E-01 -0.20600E-16 0.12898E-01 -0.20600E-16 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 0.11355E-02 0.17130E-16 0.11355E-02 0.17130E-16 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 -0.58553E-03 -0.40387E-17 -0.58553E-03 -0.40387E-17 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.81698E-03 -0.67179E-17 0.81698E-03 -0.67179E-17 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 -0.93015E-03 -0.26888E-16 -0.93015E-03 -0.26888E-16 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 0.36509E-03 0.26021E-17 0.36509E-03 0.26021E-17 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 -0.27244E-03 0.00000E+00 -0.27244E-03 0.00000E+00 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 0.18048E-03 -0.12143E-16 0.18048E-03 -0.12143E-16 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 -0.63556E-04 0.21684E-17 -0.63556E-04 0.21684E-17 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 0.64489E-04 -0.38218E-17 0.64489E-04 -0.38218E-17 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 -0.17970E-04 0.23663E-16 -0.17970E-04 0.23663E-16 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 0.14506E-04 -0.27146E-17 0.14506E-04 -0.27146E-17 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 -0.67410E-05 0.97578E-17 -0.67410E-05 0.97578E-17 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 0.24163E-05 -0.36429E-16 0.24163E-05 -0.36429E-16 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 -0.32727E-05 0.00000E+00 -0.32727E-05 0.00000E+00 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 0.24163E-05 0.30791E-16 0.24163E-05 0.30791E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 -0.67410E-05 -0.97578E-17 -0.67410E-05 -0.97578E-17 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 0.14506E-04 0.28731E-17 0.14506E-04 0.28731E-17 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 -0.17970E-04 -0.23717E-16 -0.17970E-04 -0.23717E-16 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 0.64489E-04 -0.36822E-17 0.64489E-04 -0.36822E-17 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 -0.63556E-04 -0.17347E-17 -0.63556E-04 -0.17347E-17 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 0.18048E-03 0.60715E-17 0.18048E-03 0.60715E-17 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 -0.27244E-03 0.00000E+00 -0.27244E-03 0.00000E+00 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 0.36509E-03 0.17347E-17 0.36509E-03 0.17347E-17 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 -0.93015E-03 0.28189E-16 -0.93015E-03 0.28189E-16 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 0.81698E-03 0.11574E-16 0.81698E-03 0.11574E-16 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 -0.58553E-03 0.40929E-17 -0.58553E-03 0.40929E-17 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 0.11355E-02 -0.18110E-16 0.11355E-02 -0.18110E-16 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 0.12898E-01 0.18865E-16 0.12898E-01 0.18865E-16 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 -0.59684E-01 0.00000E+00 -0.59684E-01 0.00000E+00 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (1.738298337958082E-002,-1.732909718257821E-018) (2.718711001196432E-003,-1.732909718257821E-018) (64.7262322901263,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -523.051018 1878.077240 SPHERE CHARGE L= 4 : 0.000887 -0.000511 SPHERE CHARGE L= 6 : 0.000057 0.000103 SPHERE CHARGE TOTAL= -523.050074 SPHERE= 2 O 1 L= 0 : -37.179566 89.266681 SPHERE CHARGE L= 4 : 0.000585 0.000454 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -37.178977 PLANE WAVE CONTRIBUTION TOTAL= -0.087986 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -11.721576 SPHERE 2 O 1 = -0.806169 -------------------------------------------------------------------------------- TOTAL VALUE = -572.844781 (H) :DEN : DENSITY INTEGRALS = -1145.689561 :DEN : DENSITY INTEGRALS = -1145.689561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98106 -1.98106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01790 -1.98106 -1.03685 v5,v5c,v5x -3.01790 -1.98106 -1.03685 :VZERY:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 :VZERX:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.0 100. 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 1. PERCENT TIME XCPOT SPHERES : 2.3 58. PERCENT TIME XCPOT INTERST : 1.4 34. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.2 5. PERCENT