-------------------------------------------------- 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 11 :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 = 495 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 50 50 50 1.00000000000000 allocation of cfft,cfft1,ust,fft: 12 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 = 0.534456855 0.000000000 L= 4 M= 0 SPHERE MM = -0.214863526 0.000000000 L= 4 M= 4 SPHERE MM = -0.128405516 0.000000000 L= 6 M= 0 SPHERE MM = -0.097943131 0.000000000 L= 6 M= 4 SPHERE MM = 0.183234820 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = 0.147780564 0.000000000 L= 4 M= 0 SPHERE MM = -0.034119620 0.000000000 L= 4 M= 4 SPHERE MM = -0.020390373 0.000000000 L= 6 M= 0 SPHERE MM = -0.001842988 0.000000000 L= 6 M= 4 SPHERE MM = 0.003447916 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.935123493 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.245859124 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.146928937 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.098025279 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.183388581 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 = 1.118409772 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.033317849 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.019911226 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.001811079 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.003388220 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.469580347 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.030995598 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.018523420 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000082148 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000153761 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.018523420 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000153761 0.000000000 ATOM= 2 O 1 Z= 8.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.266190336 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000801771 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000479147 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000031909 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000059696 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000479147 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000059696 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 =39.96961 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 42 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37794E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58865E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.852953851889205 -0.860749922828009 4 -0.853062093924303 -0.860815959689005 6 -0.853107657282680 -0.860843784884340 8 -0.853018696394436 -0.860789472407025 10 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-0.962794391194616 -0.962678424702337 402 -0.962777247074882 -0.962664034265935 404 -0.962772923273554 -0.962660404921506 406 -0.962788245443902 -0.962673266102638 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.10661E-03 ATOM 2 LARGEST SIGMA AT R(781)= 1.700 and MAX DIFF: 0.10661E-03 0.21987E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.85652E+00 0.00000E+00 -0.85652E+00 0.00000E+00 0 0 1 0.17713E-17 -0.38306E-16 0.17713E-17 -0.38306E-16 0 0 2 -0.89380E-01 0.18829E-16 -0.89380E-01 0.18829E-16 0 0 3 0.39332E-16 0.31914E-16 0.39332E-16 0.31914E-16 0 0 4 0.84650E-02 -0.56828E-16 0.84650E-02 -0.56828E-16 0 0 5 0.54570E-17 0.50480E-18 0.54570E-17 0.50480E-18 0 0 6 0.33445E-02 -0.12521E-16 0.33445E-02 -0.12521E-16 0 0 7 -0.25558E-16 -0.21571E-17 -0.25558E-16 -0.21571E-17 0 0 8 -0.50369E-03 0.48474E-16 -0.50369E-03 0.48474E-16 0 0 9 -0.14166E-17 -0.16618E-17 -0.14166E-17 -0.16618E-17 0 0 10 0.10765E-02 -0.44786E-16 0.10765E-02 -0.44786E-16 0 0 11 0.46911E-17 -0.15797E-17 0.46911E-17 -0.15797E-17 0 0 12 -0.20434E-03 0.93100E-17 -0.20434E-03 0.93100E-17 0 0 13 0.22292E-16 -0.12224E-16 0.22292E-16 -0.12224E-16 0 0 14 0.19165E-03 0.90948E-17 0.19165E-03 0.90948E-17 0 0 15 0.54570E-17 -0.14656E-16 0.54570E-17 -0.14656E-16 0 0 16 -0.16971E-03 0.20646E-17 -0.16971E-03 0.20646E-17 0 0 17 0.40551E-16 0.41842E-16 0.40551E-16 0.41842E-16 0 0 18 -0.16484E-04 -0.21883E-16 -0.16484E-04 -0.21883E-16 0 0 19 -0.14690E-16 -0.90221E-17 -0.14690E-16 -0.90221E-17 0 0 20 -0.91777E-04 0.10573E-16 -0.91777E-04 0.10573E-16 0 0 21 -0.27059E-18 -0.94810E-17 -0.27059E-18 -0.94810E-17 0 0 22 -0.65456E-04 0.13351E-16 -0.65456E-04 0.13351E-16 0 0 23 0.15153E-16 -0.39121E-17 0.15153E-16 -0.39121E-17 0 0 24 -0.86840E-04 0.30936E-17 -0.86840E-04 0.30936E-17 0 0 25 -0.36380E-17 -0.96935E-32 -0.36380E-17 -0.96935E-32 0 0 26 -0.86840E-04 -0.34525E-17 -0.86840E-04 -0.34525E-17 0 0 27 0.15153E-16 0.39121E-17 0.15153E-16 0.39121E-17 0 0 28 -0.65456E-04 -0.10169E-16 -0.65456E-04 -0.10169E-16 0 0 29 -0.27059E-18 0.94810E-17 -0.27059E-18 0.94810E-17 0 0 30 -0.91777E-04 -0.10573E-16 -0.91777E-04 -0.10573E-16 0 0 31 -0.14690E-16 0.90221E-17 -0.14690E-16 0.90221E-17 0 0 32 -0.16484E-04 0.26567E-16 -0.16484E-04 0.26567E-16 0 0 33 0.40551E-16 -0.41842E-16 0.40551E-16 -0.41842E-16 0 0 34 -0.16971E-03 -0.25288E-17 -0.16971E-03 -0.25288E-17 0 0 35 0.54570E-17 0.14656E-16 0.54570E-17 0.14656E-16 0 0 36 0.19165E-03 -0.89585E-17 0.19165E-03 -0.89585E-17 0 0 37 0.22292E-16 0.12224E-16 0.22292E-16 0.12224E-16 0 0 38 -0.20434E-03 -0.64566E-17 -0.20434E-03 -0.64566E-17 0 0 39 0.46911E-17 0.15797E-17 0.46911E-17 0.15797E-17 0 0 40 0.10765E-02 0.44786E-16 0.10765E-02 0.44786E-16 0 0 41 -0.14166E-17 0.16618E-17 -0.14166E-17 0.16618E-17 0 0 42 -0.50369E-03 -0.46673E-16 -0.50369E-03 -0.46673E-16 0 0 43 -0.25558E-16 0.21571E-17 -0.25558E-16 0.21571E-17 0 0 44 0.33445E-02 0.12570E-16 0.33445E-02 0.12570E-16 0 0 45 0.54570E-17 -0.50480E-18 0.54570E-17 -0.50480E-18 0 0 46 0.84650E-02 0.57466E-16 0.84650E-02 0.57466E-16 0 0 47 0.39332E-16 -0.31914E-16 0.39332E-16 -0.31914E-16 0 0 48 -0.89380E-01 -0.31349E-16 -0.89380E-01 -0.31349E-16 0 0 49 0.17713E-17 0.38306E-16 0.17713E-17 0.38306E-16 v-mean, v0,u0 (5.527924014589342E-002,3.900527687928119E-018) (4.663945509781019E-003,3.900527687928119E-018) (75.1581797228952,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -520.644185 1878.907539 SPHERE CHARGE L= 4 : 0.000442 -0.002349 SPHERE CHARGE L= 6 : 0.000025 -0.000025 SPHERE CHARGE TOTAL= -520.643719 SPHERE= 2 O 1 L= 0 : -35.910518 89.513464 SPHERE CHARGE L= 4 : 0.000247 0.000194 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE TOTAL= -35.910270 PLANE WAVE CONTRIBUTION TOTAL= -0.175267 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -14.129492 SPHERE 2 O 1 = -2.409927 -------------------------------------------------------------------------------- TOTAL VALUE = -573.268675 (H) :DEN : DENSITY INTEGRALS = -1146.537350 :DEN : DENSITY INTEGRALS = -1146.537350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86914 -2.86914 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19031 -2.86914 -1.32116 v5,v5c,v5x -4.19031 -2.86914 -1.32116 :VZERY:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 :VZERX:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.3 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.7 72. PERCENT TIME XCPOT INTERST : 0.5 22. PERCENT TIME TOTAL ENERGY : 0.0 1. PERCENT TIME REAN0, REAN3 : 0.01 0.01 TIME REANALYSE : 0.0 1. PERCENT