-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 399 NOT EQUIV ATOM Fe LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.250 0.500 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.250 0.750 0.500 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM P 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: 0.250 0.250 0.634 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.366 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM O LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.250 0.000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.250 0.750 0.000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM La 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: 0.250 0.250 0.149 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.851 -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: 2 MB iff1-3,faciff 60 60 128 2.00000000000000 allocation of cfft,cfft1,ust,fft: 44 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 SPHERE MM = 0.318439652 0.000000000 L= 2 M= 0 SPHERE MM = 0.073355178 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.567192131 L= 4 M= 0 SPHERE MM = 0.274530043 0.000000000 L= 4 M= 4 SPHERE MM = 0.318774738 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.214710876 L= 6 M= 0 SPHERE MM = -0.348968466 0.000000000 L= 6 M= 4 SPHERE MM = 0.488167617 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.567192131 L= 4 M=-4 SPHERE MM = 0.318774738 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.214710876 L= 6 M=-4 SPHERE MM = 0.488167617 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.591788213 0.000000000 L= 1 M= 0 SPHERE MM = 0.058651329 0.000000000 L= 2 M= 0 SPHERE MM = 0.035164816 0.000000000 L= 3 M= 0 SPHERE MM = -0.163386499 0.000000000 L= 4 M= 0 SPHERE MM = 0.078672243 0.000000000 L= 4 M= 4 SPHERE MM = -0.067816598 0.000000000 L= 5 M= 0 SPHERE MM = 0.019019671 0.000000000 L= 5 M= 4 SPHERE MM = 0.075580541 0.000000000 L= 6 M= 0 SPHERE MM = -0.048066275 0.000000000 L= 6 M= 4 SPHERE MM = -0.038282290 0.000000000 L= 4 M=-4 SPHERE MM = -0.067816598 0.000000000 L= 5 M=-4 SPHERE MM = 0.075580541 0.000000000 L= 6 M=-4 SPHERE MM = -0.038282290 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.250 0.250 0.634 L= 0 M= 0 SPHERE MM = -0.118164127 0.000000000 L= 2 M= 0 SPHERE MM = 0.019170992 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.187080278 L= 4 M= 0 SPHERE MM = 0.127205002 0.000000000 L= 4 M= 4 SPHERE MM = 0.098991838 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.036070741 L= 6 M= 0 SPHERE MM = -0.125618194 0.000000000 L= 6 M= 4 SPHERE MM = 0.204787939 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.187080278 L= 4 M=-4 SPHERE MM = 0.098991838 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.036070741 L= 6 M=-4 SPHERE MM = 0.204787939 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.750 0.750 0.366 L= 0 M= 0 SPHERE MM = 1.003296373 0.000000000 L= 1 M= 0 SPHERE MM = -0.014631805 0.000000000 L= 2 M= 0 SPHERE MM = 0.001347099 0.000000000 L= 3 M= 0 SPHERE MM = -0.011345989 0.000000000 L= 4 M= 0 SPHERE MM = 0.289855813 0.000000000 L= 4 M= 4 SPHERE MM = -0.166588332 0.000000000 L= 5 M= 0 SPHERE MM = 0.021270831 0.000000000 L= 5 M= 4 SPHERE MM = 0.669975162 0.000000000 L= 6 M= 0 SPHERE MM = -0.453869613 0.000000000 L= 6 M= 4 SPHERE MM = -0.565822363 0.000000000 L= 4 M=-4 SPHERE MM = -0.166588332 0.000000000 L= 5 M=-4 SPHERE MM = 0.669975162 0.000000000 L= 6 M=-4 SPHERE MM = -0.565822363 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.754695406 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.092489238 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.557386262 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.273242672 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.274633737 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.210680317 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.341307241 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.477835899 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.557386262 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.274633737 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.210680317 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.477835899 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.250 0.634 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.934747518 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.052080182 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.035035654 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.159564088 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.077508689 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.066376268 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.018620535 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.073367642 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.047294642 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.037900020 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.066376268 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.073367642 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.037900020 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.001030104 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.017151861 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.181589228 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.123278106 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.095634108 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.034999063 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.124805026 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.203410025 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.181589228 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.095634108 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.034999063 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.203410025 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.149 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.643096431 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.002895204 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.001315649 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.009706102 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.299991492 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.174562527 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.019943852 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.643246504 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.448485013 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.560962154 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.174562527 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.643246504 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.560962154 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.073135058 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.019134060 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009805869 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001287371 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.044141002 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.004030558 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.007661225 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010331718 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009805869 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.044141002 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.004030558 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010331718 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.250 0.634 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.526535731 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.006571147 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000129162 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.003822411 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001163554 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001440329 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000399137 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002212898 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000771633 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000382270 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001440329 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002212898 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000382270 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.882865977 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002019132 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.005491050 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003926896 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.003357730 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001071679 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000813169 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001377914 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.005491050 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.003357730 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001071679 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001377914 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.149 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.646392804 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.011736602 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000031450 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.001639887 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.010135679 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.007974195 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.001326979 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.026728658 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005384600 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.004860209 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.007974195 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.026728658 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.004860209 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 =28.07936 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -0.07463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 31.0000000000000 7.123708905427963E-005 nuc: 1 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33819E+00 :EFG002: EFG = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -0.05365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 amass, r0: 138.899993896484 1.174409824348975E-004 nuc: 14 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.68125 -0.68118 -0.00007 4 -0.68778 -0.68780 0.00001 6 -0.69862 -0.69822 -0.00040 8 -0.70912 -0.70787 -0.00125 10 -0.71413 -0.71237 -0.00176 12 -0.71105 -0.70962 -0.00144 14 -0.70149 -0.70090 -0.00059 16 -0.69024 -0.69021 -0.00003 18 -0.68231 -0.68228 -0.00003 20 -0.68060 -0.68051 -0.00009 22 -0.68562 -0.68563 0.00002 24 -0.69573 -0.69549 -0.00023 26 -0.70683 -0.70580 -0.00103 28 -0.71360 -0.71190 -0.00170 30 -0.71257 -0.71097 -0.00159 32 -0.70426 -0.70345 -0.00081 34 -0.69291 -0.69280 -0.00011 36 -0.68378 -0.68378 0.00000 38 -0.66194 -0.66351 0.00156 40 -0.67376 -0.67850 0.00474 42 -0.71349 -0.71861 0.00512 44 -0.77017 -0.76854 -0.00163 46 -0.81101 -0.80542 -0.00560 48 -0.81596 -0.81005 -0.00590 50 -0.78302 -0.77991 -0.00311 52 -0.72727 -0.73099 0.00372 54 -0.68093 -0.68659 0.00566 56 -0.66264 -0.66447 0.00183 58 -0.66842 -0.67204 0.00362 60 -0.70093 -0.70688 0.00595 62 -0.75622 -0.75633 0.00011 64 -0.80374 -0.79868 -0.00507 66 -0.81845 -0.81241 -0.00604 68 -0.79432 -0.79007 -0.00425 70 -0.74172 -0.74369 0.00197 72 -0.69000 -0.69612 0.00612 74 -0.66476 -0.66733 0.00257 76 -0.65594 -0.64977 -0.00617 78 -0.69201 -0.69897 0.00696 80 -0.78761 -0.78675 -0.00086 82 -0.88101 -0.87887 -0.00214 84 -0.92235 -0.92521 0.00285 86 -0.89718 -0.89657 -0.00061 88 -0.81408 -0.81128 -0.00280 90 -0.71141 -0.71817 0.00676 92 -0.65998 -0.65759 -0.00240 94 -0.65384 -0.64506 -0.00878 96 -0.67719 -0.68232 0.00513 98 -0.76068 -0.76260 0.00192 100 -0.86146 -0.85820 -0.00326 102 -0.91808 -0.92025 0.00217 104 -0.90963 -0.91057 0.00094 106 -0.83896 -0.83538 -0.00358 108 -0.73474 -0.73954 0.00479 110 -0.66676 -0.66847 0.00171 112 -0.66118 -0.64950 -0.01168 114 -0.67206 -0.67344 0.00138 116 -0.74808 -0.74896 0.00089 118 -0.86901 -0.86289 -0.00612 120 -0.95310 -0.95891 0.00581 122 -0.96336 -0.97161 0.00826 124 -0.89546 -0.89151 -0.00394 126 -0.77826 -0.77532 -0.00294 128 -0.68253 -0.68738 0.00485 130 -0.66156 -0.65096 -0.01061 132 -0.66603 -0.66281 -0.00322 134 -0.72091 -0.72528 0.00437 136 -0.84006 -0.83323 -0.00683 138 -0.93807 -0.94068 0.00262 140 -0.96856 -0.97814 0.00958 142 -0.91868 -0.91785 -0.00083 144 -0.80944 -0.80369 -0.00575 146 -0.69871 -0.70467 0.00596 148 -0.66294 -0.65536 -0.00758 150 -0.71065 -0.71397 0.00331 152 -0.72688 -0.73484 0.00796 154 -0.80076 -0.79700 -0.00376 156 -0.88949 -0.88537 -0.00412 158 -0.93323 -0.93629 0.00306 160 -0.90634 -0.90438 -0.00196 162 -0.82431 -0.81860 -0.00571 164 -0.73995 -0.74607 0.00612 166 -0.71134 -0.71641 0.00507 168 -0.71058 -0.71267 0.00210 170 -0.71830 -0.72640 0.00810 172 -0.77804 -0.77735 -0.00069 174 -0.86964 -0.86392 -0.00572 176 -0.92861 -0.93067 0.00206 178 -0.91954 -0.91980 0.00025 180 -0.84760 -0.84126 -0.00633 182 -0.75734 -0.76026 0.00293 184 -0.71351 -0.72041 0.00690 186 -0.82968 -0.82609 -0.00359 188 -0.81078 -0.80806 -0.00272 190 -0.78043 -0.78243 0.00200 192 -0.78936 -0.78966 0.00030 194 -0.82180 -0.81834 -0.00346 196 -0.82677 -0.82319 -0.00358 198 -0.79763 -0.79656 -0.00108 200 -0.77800 -0.78048 0.00249 202 -0.80206 -0.80034 -0.00171 204 -0.82838 -0.82479 -0.00359 206 -0.81853 -0.81523 -0.00331 208 -0.78579 -0.78675 0.00096 210 -0.78278 -0.78432 0.00154 212 -0.81483 -0.81176 -0.00306 214 -0.82936 -0.82576 -0.00359 216 -0.80648 -0.80422 -0.00227 218 -0.77881 -0.78114 0.00232 220 -0.79335 -0.79296 -0.00039 222 -0.82457 -0.82102 -0.00355 224 -0.92462 -0.92585 0.00123 226 -0.85883 -0.85267 -0.00617 228 -0.76735 -0.76846 0.00110 230 -0.71550 -0.72312 0.00763 232 -0.71060 -0.71237 0.00178 234 -0.71217 -0.71819 0.00601 236 -0.74815 -0.75279 0.00464 238 -0.83605 -0.82986 -0.00619 240 -0.91343 -0.91260 -0.00083 242 -0.93149 -0.93417 0.00268 244 -0.87989 -0.87487 -0.00502 246 -0.78923 -0.78689 -0.00234 248 -0.72205 -0.73029 0.00824 250 -0.71058 -0.71320 0.00262 252 -0.71088 -0.71502 0.00415 254 -0.73284 -0.74009 0.00725 256 -0.81250 -0.80761 -0.00489 258 -0.89833 -0.89525 -0.00308 260 -0.96921 -0.97896 0.00975 262 -0.92889 -0.92977 0.00089 264 -0.82490 -0.81837 -0.00652 266 -0.70909 -0.71457 0.00548 268 -0.66420 -0.65870 -0.00551 270 -0.66209 -0.65278 -0.00931 272 -0.68985 -0.69560 0.00575 274 -0.79383 -0.78930 -0.00454 276 -0.90751 -0.90504 -0.00247 278 -0.96660 -0.97568 0.00907 280 -0.94615 -0.95044 0.00428 282 -0.85480 -0.84812 -0.00669 284 -0.73398 -0.73676 0.00277 286 -0.66859 -0.66772 -0.00087 288 -0.66127 -0.64986 -0.01141 290 -0.67664 -0.67999 0.00335 292 -0.76292 -0.76184 -0.00108 294 -0.88260 -0.87741 -0.00518 296 -0.95884 -0.96600 0.00716 298 -0.91437 -0.91598 0.00161 300 -0.85055 -0.84701 -0.00354 302 -0.74749 -0.75089 0.00341 304 -0.67146 -0.67503 0.00357 306 -0.65335 -0.64388 -0.00947 308 -0.66297 -0.66265 -0.00032 310 -0.72265 -0.72861 0.00595 312 -0.82678 -0.82344 -0.00334 314 -0.90389 -0.90408 0.00019 316 -0.92075 -0.92334 0.00259 318 -0.87164 -0.86886 -0.00278 320 -0.77412 -0.77458 0.00046 322 -0.68402 -0.69031 0.00629 324 -0.65468 -0.64702 -0.00766 326 -0.65767 -0.65329 -0.00438 328 -0.70116 -0.70827 0.00711 330 -0.80099 -0.79902 -0.00197 332 -0.88954 -0.88814 -0.00140 334 -0.81877 -0.81271 -0.00606 336 -0.79929 -0.79459 -0.00470 338 -0.74900 -0.75004 0.00104 340 -0.69524 -0.70136 0.00612 342 -0.66639 -0.66946 0.00307 344 -0.66352 -0.66566 0.00215 346 -0.68522 -0.69119 0.00596 348 -0.73445 -0.73732 0.00287 350 -0.78889 -0.78516 -0.00372 352 -0.81752 -0.81153 -0.00599 354 -0.80766 -0.80230 -0.00536 356 -0.76330 -0.76251 -0.00078 358 -0.70703 -0.71264 0.00562 360 -0.67087 -0.67506 0.00419 362 -0.66212 -0.66375 0.00163 364 -0.67711 -0.68235 0.00525 366 -0.72026 -0.72474 0.00448 368 -0.77676 -0.77435 -0.00241 370 -0.81378 -0.80801 -0.00577 372 -0.71315 -0.71149 -0.00166 374 -0.70557 -0.70465 -0.00092 376 -0.69430 -0.69414 -0.00016 378 -0.68465 -0.68466 0.00001 380 -0.68044 -0.68034 -0.00010 382 -0.68300 -0.68298 -0.00002 384 -0.69155 -0.69149 -0.00006 386 -0.70289 -0.70220 -0.00070 388 -0.71187 -0.71035 -0.00152 390 -0.71393 -0.71219 -0.00174 392 -0.70801 -0.70687 -0.00114 394 -0.69717 -0.69686 -0.00031 396 -0.68666 -0.68668 0.00002 398 -0.68087 -0.68079 -0.00008 400 -0.68173 -0.68168 -0.00005 402 -0.68898 -0.68898 0.00000 404 -0.70006 -0.69957 -0.00049 406 -0.71014 -0.70879 -0.00135 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.46392E-02 ATOM 1 LARGEST SIGMA AT R(780)= 2.251 and MAX DIFF: 0.46591E-02 0.11683E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87937 -0.87941 0.00004 4 -0.87919 -0.87925 0.00005 6 -0.87912 -0.87918 0.00006 8 -0.87926 -0.87931 0.00005 10 -0.87939 -0.87944 0.00004 12 -0.87931 -0.87936 0.00005 14 -0.87914 -0.87920 0.00006 16 -0.87916 -0.87921 0.00006 18 -0.87933 -0.87938 0.00005 20 -0.87939 -0.87943 0.00004 22 -0.87924 -0.87929 0.00005 24 -0.87912 -0.87918 0.00006 26 -0.87922 -0.87927 0.00005 28 -0.87938 -0.87942 0.00004 30 -0.87935 -0.87939 0.00004 32 -0.87917 -0.87923 0.00006 34 -0.87913 -0.87919 0.00006 36 -0.87929 -0.87933 0.00005 38 -0.91237 -0.91212 -0.00025 40 -0.90996 -0.90985 -0.00011 42 -0.90655 -0.90663 0.00008 44 -0.90751 -0.90754 0.00003 46 -0.91133 -0.91114 -0.00019 48 -0.91198 -0.91175 -0.00023 50 -0.90843 -0.90841 -0.00002 52 -0.90629 -0.90639 0.00010 54 -0.90893 -0.90888 -0.00005 56 -0.91220 -0.91195 -0.00024 58 -0.91092 -0.91075 -0.00017 60 -0.90712 -0.90718 0.00005 62 -0.90680 -0.90687 0.00007 64 -0.91046 -0.91032 -0.00014 66 -0.91233 -0.91207 -0.00025 68 -0.90945 -0.90937 -0.00008 70 -0.90638 -0.90647 0.00009 72 -0.90795 -0.90796 0.00000 74 -0.91169 -0.91148 -0.00021 76 -0.95201 -0.95174 -0.00027 78 -0.93785 -0.93813 0.00028 80 -0.93189 -0.93239 0.00050 82 -0.94353 -0.94359 0.00006 84 -0.95440 -0.95404 -0.00036 86 -0.94734 -0.94725 -0.00009 88 -0.93349 -0.93394 0.00045 90 -0.93472 -0.93512 0.00040 92 -0.94909 -0.94893 -0.00016 94 -0.95391 -0.95357 -0.00034 96 -0.94157 -0.94171 0.00014 98 -0.93156 -0.93208 0.00052 100 -0.93966 -0.93987 0.00021 102 -0.95311 -0.95279 -0.00031 104 -0.95066 -0.95044 -0.00022 106 -0.93618 -0.93653 0.00035 108 -0.93254 -0.93302 0.00048 110 -0.94547 -0.94545 -0.00002 112 -0.97698 -0.97679 -0.00019 114 -0.96144 -0.96138 -0.00006 116 -0.93938 -0.93947 0.00009 118 -0.94557 -0.94565 0.00008 120 -0.97031 -0.97017 -0.00015 122 -0.97449 -0.97431 -0.00017 124 -0.95151 -0.95155 0.00004 126 -0.93772 -0.93781 0.00009 128 -0.95478 -0.95479 0.00001 130 -0.97586 -0.97568 -0.00018 132 -0.96763 -0.96750 -0.00012 134 -0.94308 -0.94317 0.00009 136 -0.94099 -0.94109 0.00009 138 -0.96464 -0.96455 -0.00010 140 -0.97670 -0.97651 -0.00018 142 -0.95812 -0.95809 -0.00003 144 -0.93828 -0.93837 0.00009 146 -0.94841 -0.94847 0.00007 148 -0.97262 -0.97246 -0.00016 150 -0.95721 -0.95736 0.00015 152 -0.93298 -0.93291 -0.00008 154 -0.92311 -0.92260 -0.00051 156 -0.94260 -0.94271 0.00011 158 -0.96136 -0.96149 0.00013 160 -0.94913 -0.94929 0.00016 162 -0.92574 -0.92537 -0.00037 164 -0.92776 -0.92749 -0.00027 166 -0.95215 -0.95231 0.00016 168 -0.96050 -0.96064 0.00014 170 -0.93927 -0.93934 0.00007 172 -0.92257 -0.92203 -0.00054 174 -0.93603 -0.93604 0.00000 176 -0.95911 -0.95925 0.00014 178 -0.95486 -0.95502 0.00016 180 -0.93020 -0.93003 -0.00017 182 -0.92418 -0.92373 -0.00045 184 -0.94592 -0.94606 0.00014 186 -0.92258 -0.92276 0.00018 188 -0.91240 -0.91267 0.00026 190 -0.89841 -0.89831 -0.00010 192 -0.90229 -0.90236 0.00007 194 -0.91818 -0.91842 0.00025 196 -0.92093 -0.92114 0.00021 198 -0.90604 -0.90622 0.00018 200 -0.89738 -0.89722 -0.00015 202 -0.90812 -0.90834 0.00022 204 -0.92184 -0.92203 0.00020 206 -0.91642 -0.91668 0.00026 208 -0.90072 -0.90073 0.00001 210 -0.89942 -0.89937 -0.00005 212 -0.91447 -0.91474 0.00027 214 -0.92239 -0.92258 0.00019 216 -0.91026 -0.91051 0.00025 218 -0.89772 -0.89759 -0.00014 220 -0.90408 -0.90421 0.00013 222 -0.91970 -0.91992 0.00023 224 -0.88862 -0.88808 -0.00054 226 -0.88085 -0.88095 0.00010 228 -0.87759 -0.87794 0.00035 230 -0.88396 -0.88381 -0.00015 232 -0.88994 -0.88929 -0.00065 234 -0.88605 -0.88573 -0.00032 236 -0.87847 -0.87875 0.00028 238 -0.87914 -0.87937 0.00023 240 -0.88701 -0.88661 -0.00040 242 -0.88967 -0.88904 -0.00063 244 -0.88288 -0.88283 -0.00006 246 -0.87741 -0.87777 0.00036 248 -0.88184 -0.88186 0.00002 250 -0.88922 -0.88864 -0.00059 252 -0.88787 -0.88740 -0.00047 254 -0.87994 -0.88011 0.00017 256 -0.87795 -0.87827 0.00032 258 -0.88502 -0.88479 -0.00023 260 -0.87588 -0.87598 0.00010 262 -0.87381 -0.87387 0.00005 264 -0.87086 -0.87086 0.00000 266 -0.87170 -0.87171 0.00001 268 -0.87499 -0.87507 0.00008 270 -0.87555 -0.87564 0.00009 272 -0.87249 -0.87252 0.00003 274 -0.87064 -0.87064 0.00000 276 -0.87293 -0.87296 0.00004 278 -0.87573 -0.87582 0.00009 280 -0.87464 -0.87470 0.00007 282 -0.87136 -0.87137 0.00001 284 -0.87108 -0.87108 0.00000 286 -0.87424 -0.87430 0.00006 288 -0.87584 -0.87594 0.00010 290 -0.87337 -0.87341 0.00004 292 -0.87071 -0.87071 0.00000 294 -0.87208 -0.87210 0.00002 296 -0.87530 -0.87538 0.00008 298 -0.87566 -0.87633 0.00067 300 -0.87482 -0.87461 -0.00021 302 -0.87447 -0.87389 -0.00058 304 -0.87516 -0.87530 0.00014 306 -0.87581 -0.87662 0.00082 308 -0.87539 -0.87576 0.00038 310 -0.87456 -0.87408 -0.00048 312 -0.87464 -0.87423 -0.00041 314 -0.87549 -0.87598 0.00049 316 -0.87578 -0.87656 0.00079 318 -0.87505 -0.87506 0.00002 320 -0.87445 -0.87385 -0.00060 322 -0.87493 -0.87483 -0.00010 324 -0.87573 -0.87646 0.00074 326 -0.87558 -0.87617 0.00058 328 -0.87472 -0.87441 -0.00032 330 -0.87451 -0.87396 -0.00054 332 -0.87528 -0.87554 0.00026 334 -0.88167 -0.88180 0.00012 336 -0.88163 -0.88147 -0.00016 338 -0.88156 -0.88100 -0.00056 340 -0.88158 -0.88113 -0.00045 342 -0.88165 -0.88166 0.00000 344 -0.88167 -0.88175 0.00008 346 -0.88160 -0.88126 -0.00034 348 -0.88156 -0.88097 -0.00059 350 -0.88161 -0.88133 -0.00028 352 -0.88167 -0.88178 0.00010 354 -0.88165 -0.88160 -0.00005 356 -0.88157 -0.88108 -0.00049 358 -0.88157 -0.88104 -0.00053 360 -0.88164 -0.88154 -0.00010 362 -0.88167 -0.88179 0.00012 364 -0.88162 -0.88140 -0.00022 366 -0.88156 -0.88098 -0.00058 368 -0.88159 -0.88119 -0.00040 370 -0.88166 -0.88171 0.00004 372 -0.88620 -0.88644 0.00025 374 -0.88620 -0.88642 0.00022 376 -0.88620 -0.88641 0.00021 378 -0.88620 -0.88643 0.00023 380 -0.88620 -0.88645 0.00025 382 -0.88620 -0.88643 0.00024 384 -0.88620 -0.88641 0.00021 386 -0.88620 -0.88641 0.00021 388 -0.88620 -0.88644 0.00024 390 -0.88620 -0.88645 0.00025 392 -0.88620 -0.88642 0.00023 394 -0.88620 -0.88641 0.00021 396 -0.88620 -0.88642 0.00022 398 -0.88620 -0.88645 0.00025 400 -0.88620 -0.88644 0.00024 402 -0.88620 -0.88641 0.00022 404 -0.88620 -0.88641 0.00021 406 -0.88620 -0.88643 0.00023 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.28331E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.020 and MAX DIFF: 0.28331E-03 0.82786E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71834 -0.71412 -0.00422 4 -0.72035 -0.71710 -0.00325 6 -0.72310 -0.72228 -0.00083 8 -0.72511 -0.72757 0.00246 10 -0.72588 -0.73019 0.00431 12 -0.72542 -0.72857 0.00315 14 -0.72371 -0.72370 -0.00001 16 -0.72104 -0.71825 -0.00279 18 -0.71868 -0.71460 -0.00408 20 -0.71812 -0.71383 -0.00429 22 -0.71971 -0.71610 -0.00361 24 -0.72244 -0.72087 -0.00157 26 -0.72472 -0.72639 0.00167 28 -0.72581 -0.72991 0.00411 30 -0.72565 -0.72937 0.00371 32 -0.72426 -0.72509 0.00083 34 -0.72174 -0.71951 -0.00223 36 -0.71915 -0.71526 -0.00388 38 -0.70874 -0.70237 -0.00637 40 -0.71163 -0.70511 -0.00653 42 -0.72430 -0.71912 -0.00518 44 -0.74256 -0.74815 0.00560 46 -0.76427 -0.77650 0.01223 48 -0.76804 -0.78043 0.01239 50 -0.74788 -0.75632 0.00843 52 -0.72868 -0.72521 -0.00346 54 -0.71372 -0.70718 -0.00654 56 -0.70889 -0.70250 -0.00639 58 -0.71023 -0.70375 -0.00649 60 -0.72018 -0.71409 -0.00609 62 -0.73769 -0.74000 0.00231 64 -0.75923 -0.77092 0.01169 66 -0.77007 -0.78246 0.01240 68 -0.75357 -0.76406 0.01048 70 -0.73313 -0.73225 -0.00088 72 -0.71658 -0.71013 -0.00645 74 -0.70936 -0.70293 -0.00644 76 -0.70108 -0.70635 0.00527 78 -0.71206 -0.70733 -0.00473 80 -0.74415 -0.74620 0.00205 82 -0.82369 -0.82144 -0.00225 84 -0.87754 -0.86894 -0.00860 86 -0.84468 -0.83893 -0.00576 88 -0.75852 -0.76336 0.00483 90 -0.71699 -0.71231 -0.00468 92 -0.70410 -0.70521 0.00111 94 -0.69859 -0.70731 0.00872 96 -0.70905 -0.70495 -0.00410 98 -0.73319 -0.73171 -0.00148 100 -0.80024 -0.80215 0.00191 102 -0.87209 -0.86360 -0.00849 104 -0.86110 -0.85334 -0.00776 106 -0.77753 -0.78237 0.00484 108 -0.72419 -0.72037 -0.00382 110 -0.70675 -0.70449 -0.00225 112 -0.69172 -0.71057 0.01885 114 -0.70455 -0.70258 -0.00197 116 -0.72025 -0.71640 -0.00385 118 -0.78736 -0.79455 0.00718 120 -0.89445 -0.88860 -0.00586 122 -0.90587 -0.90236 -0.00351 124 -0.81963 -0.82052 0.00088 126 -0.72980 -0.72996 0.00016 128 -0.70608 -0.70141 -0.00467 130 -0.69322 -0.70982 0.01661 132 -0.70145 -0.70508 0.00363 134 -0.71253 -0.70743 -0.00510 136 -0.76031 -0.76988 0.00957 138 -0.87624 -0.86933 -0.00691 140 -0.91132 -0.90953 -0.00179 142 -0.85080 -0.84605 -0.00475 144 -0.74185 -0.74799 0.00614 146 -0.70793 -0.70268 -0.00525 148 -0.69705 -0.70779 0.01075 150 -0.71026 -0.70502 -0.00524 152 -0.70896 -0.69945 -0.00952 154 -0.72524 -0.73069 0.00545 156 -0.79408 -0.80169 0.00761 158 -0.85392 -0.84811 -0.00581 160 -0.81698 -0.81869 0.00170 162 -0.73331 -0.74640 0.01309 164 -0.71202 -0.70238 -0.00964 166 -0.70966 -0.70269 -0.00697 168 -0.71042 -0.70672 -0.00370 170 -0.70804 -0.69906 -0.00899 172 -0.72068 -0.71788 -0.00280 174 -0.76966 -0.78308 0.01343 176 -0.84773 -0.84285 -0.00487 178 -0.83532 -0.83278 -0.00254 180 -0.74817 -0.76423 0.01605 182 -0.71640 -0.70842 -0.00798 184 -0.70867 -0.70043 -0.00824 186 -0.74540 -0.75047 0.00507 188 -0.73299 -0.73535 0.00235 190 -0.71700 -0.71386 -0.00314 192 -0.72121 -0.71992 -0.00129 194 -0.74000 -0.74397 0.00396 196 -0.74337 -0.74803 0.00466 198 -0.72548 -0.72570 0.00023 200 -0.71592 -0.71223 -0.00369 202 -0.72790 -0.72888 0.00098 204 -0.74449 -0.74937 0.00488 206 -0.73786 -0.74135 0.00350 208 -0.71948 -0.71748 -0.00200 210 -0.71807 -0.71544 -0.00263 212 -0.73549 -0.73845 0.00296 214 -0.74517 -0.75019 0.00502 216 -0.73043 -0.73212 0.00169 218 -0.71628 -0.71277 -0.00350 220 -0.72323 -0.72269 -0.00054 222 -0.74186 -0.74621 0.00435 224 -0.84229 -0.83838 -0.00392 226 -0.75826 -0.77360 0.01534 228 -0.71860 -0.71272 -0.00588 230 -0.70824 -0.69958 -0.00866 232 -0.71042 -0.70718 -0.00324 234 -0.70918 -0.70150 -0.00768 236 -0.71415 -0.70498 -0.00916 238 -0.73980 -0.75511 0.01531 240 -0.82684 -0.82617 -0.00067 242 -0.85160 -0.84612 -0.00548 244 -0.78179 -0.79250 0.01071 246 -0.72277 -0.72389 0.00111 248 -0.70824 -0.69898 -0.00926 250 -0.71038 -0.70598 -0.00440 252 -0.71003 -0.70389 -0.00613 254 -0.71024 -0.70055 -0.00969 256 -0.72858 -0.73822 0.00964 258 -0.80595 -0.81047 0.00452 260 -0.91199 -0.91043 -0.00155 262 -0.86439 -0.85809 -0.00631 264 -0.75003 -0.75851 0.00849 266 -0.70980 -0.70457 -0.00523 268 -0.69931 -0.70647 0.00716 270 -0.69493 -0.70894 0.01401 272 -0.70679 -0.70167 -0.00512 274 -0.73531 -0.73844 0.00313 276 -0.83572 -0.83345 -0.00227 278 -0.90930 -0.90681 -0.00248 280 -0.88625 -0.87956 -0.00668 282 -0.77284 -0.78195 0.00911 284 -0.71607 -0.71136 -0.00472 286 -0.70323 -0.70374 0.00050 288 -0.69211 -0.71038 0.01827 290 -0.70544 -0.70176 -0.00368 292 -0.72485 -0.72261 -0.00224 294 -0.80324 -0.80747 0.00424 296 -0.90096 -0.89624 -0.00471 298 -0.86729 -0.85904 -0.00824 300 -0.78858 -0.79224 0.00366 302 -0.72848 -0.72563 -0.00285 304 -0.70789 -0.70453 -0.00337 306 -0.69787 -0.70758 0.00971 308 -0.70549 -0.70475 -0.00074 310 -0.72033 -0.71594 -0.00440 312 -0.76744 -0.77269 0.00525 314 -0.85354 -0.84659 -0.00695 316 -0.87550 -0.86692 -0.00858 318 -0.81209 -0.81194 -0.00015 320 -0.73836 -0.73858 0.00023 322 -0.71038 -0.70585 -0.00453 324 -0.69970 -0.70688 0.00718 326 -0.70259 -0.70577 0.00317 328 -0.71424 -0.70946 -0.00478 330 -0.75080 -0.75449 0.00369 332 -0.83466 -0.83049 -0.00417 334 -0.77033 -0.78272 0.01239 336 -0.75644 -0.76763 0.01119 338 -0.73538 -0.73605 0.00067 340 -0.71830 -0.71198 -0.00632 342 -0.70974 -0.70328 -0.00646 344 -0.70908 -0.70267 -0.00641 346 -0.71505 -0.70854 -0.00652 348 -0.73090 -0.72862 -0.00227 350 -0.75070 -0.76027 0.00957 352 -0.76930 -0.78170 0.01240 354 -0.76187 -0.77390 0.01203 356 -0.74007 -0.74405 0.00398 358 -0.72219 -0.71647 -0.00572 360 -0.71086 -0.70435 -0.00651 362 -0.70878 -0.70240 -0.00638 364 -0.71258 -0.70605 -0.00654 366 -0.72647 -0.72204 -0.00443 368 -0.74516 -0.75226 0.00710 370 -0.76635 -0.77869 0.01234 372 -0.72574 -0.72967 0.00393 374 -0.72450 -0.72575 0.00125 376 -0.72209 -0.72018 -0.00191 378 -0.71942 -0.71566 -0.00376 380 -0.71807 -0.71376 -0.00431 382 -0.71890 -0.71491 -0.00399 384 -0.72139 -0.71887 -0.00252 386 -0.72399 -0.72440 0.00041 388 -0.72555 -0.72900 0.00345 390 -0.72585 -0.73009 0.00423 392 -0.72493 -0.72700 0.00207 394 -0.72278 -0.72157 -0.00121 396 -0.72002 -0.71658 -0.00344 398 -0.71821 -0.71395 -0.00426 400 -0.71849 -0.71434 -0.00416 402 -0.72069 -0.71766 -0.00303 404 -0.72342 -0.72299 -0.00043 406 -0.72528 -0.72810 0.00282 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.67493E-02 ATOM 3 LARGEST SIGMA AT R(780)= 2.054 and MAX DIFF: 0.68802E-02 0.18850E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.75309 -0.75203 -0.00107 4 -0.75220 -0.75139 -0.00081 6 -0.75182 -0.75112 -0.00069 8 -0.75256 -0.75165 -0.00092 10 -0.75324 -0.75213 -0.00111 12 -0.75280 -0.75182 -0.00099 14 -0.75192 -0.75119 -0.00073 16 -0.75200 -0.75125 -0.00075 18 -0.75291 -0.75189 -0.00102 20 -0.75321 -0.75211 -0.00110 22 -0.75244 -0.75156 -0.00088 24 -0.75180 -0.75111 -0.00069 26 -0.75232 -0.75147 -0.00084 28 -0.75316 -0.75208 -0.00109 30 -0.75301 -0.75197 -0.00104 32 -0.75209 -0.75132 -0.00078 34 -0.75186 -0.75115 -0.00071 36 -0.75268 -0.75173 -0.00095 38 -0.77313 -0.77817 0.00504 40 -0.76897 -0.76954 0.00057 42 -0.76208 -0.75728 -0.00479 44 -0.76423 -0.76074 -0.00349 46 -0.77137 -0.77446 0.00310 48 -0.77247 -0.77678 0.00431 50 -0.76611 -0.76404 -0.00207 52 -0.76146 -0.75635 -0.00511 54 -0.76708 -0.76585 -0.00123 56 -0.77284 -0.77755 0.00471 58 -0.77065 -0.77297 0.00232 60 -0.76339 -0.75935 -0.00404 62 -0.76266 -0.75819 -0.00447 64 -0.76985 -0.77132 0.00147 66 -0.77306 -0.77801 0.00495 68 -0.76804 -0.76771 -0.00034 70 -0.76167 -0.75667 -0.00500 72 -0.76515 -0.76232 -0.00283 74 -0.77198 -0.77574 0.00377 76 -0.82267 -0.82582 0.00315 78 -0.77329 -0.77737 0.00408 80 -0.75913 -0.75696 -0.00217 82 -0.79039 -0.79680 0.00641 84 -0.83284 -0.83401 0.00117 86 -0.80402 -0.80984 0.00582 88 -0.76267 -0.76245 -0.00022 90 -0.76548 -0.76665 0.00117 92 -0.81077 -0.81581 0.00504 94 -0.83072 -0.83232 0.00160 96 -0.78406 -0.79012 0.00606 98 -0.75841 -0.75583 -0.00258 100 -0.77832 -0.78358 0.00526 102 -0.82728 -0.82957 0.00229 104 -0.81709 -0.82119 0.00411 106 -0.76902 -0.77167 0.00266 108 -0.76055 -0.75919 -0.00136 110 -0.79713 -0.80344 0.00631 112 -0.88469 -0.86846 -0.01622 114 -0.82063 -0.82079 0.00015 116 -0.75654 -0.75302 -0.00352 118 -0.77021 -0.77214 0.00193 120 -0.85667 -0.84797 -0.00870 122 -0.87423 -0.86079 -0.01344 124 -0.78619 -0.79037 0.00418 126 -0.75296 -0.74788 -0.00509 128 -0.79654 -0.80039 0.00384 130 -0.87999 -0.86501 -0.01498 132 -0.84548 -0.83973 -0.00575 134 -0.76447 -0.76445 -0.00002 136 -0.75997 -0.75802 -0.00195 138 -0.83328 -0.83058 -0.00269 140 -0.88351 -0.86759 -0.01591 142 -0.80819 -0.81062 0.00244 144 -0.75418 -0.74961 -0.00457 146 -0.77740 -0.78087 0.00346 148 -0.86637 -0.85506 -0.01132 150 -0.81725 -0.82491 0.00766 152 -0.76860 -0.77060 0.00201 154 -0.75141 -0.74772 -0.00369 156 -0.78294 -0.79239 0.00944 158 -0.82960 -0.83409 0.00449 160 -0.79628 -0.80700 0.01072 162 -0.75737 -0.75388 -0.00349 164 -0.76104 -0.75859 -0.00245 166 -0.80356 -0.81369 0.01013 168 -0.82698 -0.83220 0.00522 170 -0.77743 -0.78489 0.00747 172 -0.74997 -0.74645 -0.00352 174 -0.77271 -0.77756 0.00485 176 -0.82279 -0.82911 0.00632 178 -0.81070 -0.81972 0.00902 180 -0.76478 -0.76422 -0.00056 182 -0.75402 -0.75022 -0.00380 184 -0.78929 -0.79982 0.01054 186 -0.78242 -0.77916 -0.00326 188 -0.77570 -0.77357 -0.00214 190 -0.76553 -0.76562 0.00009 192 -0.76902 -0.76786 -0.00115 194 -0.77932 -0.77675 -0.00257 196 -0.78121 -0.77826 -0.00295 198 -0.77174 -0.77000 -0.00174 200 -0.76444 -0.76502 0.00058 202 -0.77309 -0.77118 -0.00191 204 -0.78186 -0.77875 -0.00311 206 -0.77818 -0.77579 -0.00239 208 -0.76771 -0.76696 -0.00075 210 -0.76652 -0.76621 -0.00032 212 -0.77696 -0.77471 -0.00225 214 -0.78228 -0.77905 -0.00322 216 -0.77441 -0.77237 -0.00203 218 -0.76482 -0.76522 0.00040 220 -0.77038 -0.76889 -0.00149 222 -0.78034 -0.77758 -0.00276 224 -0.77356 -0.77191 -0.00164 226 -0.78715 -0.78671 -0.00044 228 -0.79154 -0.79295 0.00141 230 -0.78228 -0.78078 -0.00151 232 -0.77074 -0.76941 -0.00133 234 -0.77859 -0.77680 -0.00180 236 -0.79043 -0.79127 0.00084 238 -0.78954 -0.78999 0.00044 240 -0.77678 -0.77497 -0.00181 242 -0.77134 -0.76993 -0.00141 244 -0.78404 -0.78282 -0.00122 246 -0.79176 -0.79329 0.00153 248 -0.78568 -0.78482 -0.00086 250 -0.77229 -0.77077 -0.00152 252 -0.77507 -0.77333 -0.00175 254 -0.78845 -0.78845 0.00000 256 -0.79110 -0.79227 0.00117 258 -0.78045 -0.77875 -0.00170 260 -0.79093 -0.79255 0.00163 262 -0.79656 -0.79795 0.00139 264 -0.80425 -0.80563 0.00137 266 -0.80211 -0.80346 0.00135 268 -0.79337 -0.79487 0.00150 270 -0.79185 -0.79342 0.00158 272 -0.80005 -0.80140 0.00134 274 -0.80483 -0.80621 0.00138 276 -0.79891 -0.80026 0.00135 278 -0.79134 -0.79294 0.00160 280 -0.79434 -0.79581 0.00146 282 -0.80298 -0.80433 0.00135 284 -0.80370 -0.80506 0.00136 286 -0.79542 -0.79684 0.00143 288 -0.79103 -0.79265 0.00162 290 -0.79773 -0.79910 0.00137 292 -0.80463 -0.80601 0.00138 294 -0.80113 -0.80247 0.00134 296 -0.79253 -0.79407 0.00154 298 -0.79692 -0.79921 0.00230 300 -0.80006 -0.79821 -0.00185 302 -0.80114 -0.79779 -0.00335 304 -0.79890 -0.79861 -0.00028 306 -0.79631 -0.79938 0.00308 308 -0.79804 -0.79888 0.00084 310 -0.80087 -0.79790 -0.00296 312 -0.80065 -0.79799 -0.00266 314 -0.79763 -0.79901 0.00138 316 -0.79643 -0.79935 0.00292 318 -0.79931 -0.79848 -0.00084 320 -0.80120 -0.79777 -0.00343 322 -0.79971 -0.79834 -0.00137 324 -0.79664 -0.79929 0.00265 326 -0.79725 -0.79912 0.00187 328 -0.80038 -0.79809 -0.00229 330 -0.80103 -0.79784 -0.00319 332 -0.79847 -0.79875 0.00028 334 -0.78940 -0.78890 -0.00050 336 -0.78932 -0.78800 -0.00133 338 -0.78902 -0.78671 -0.00231 340 -0.78913 -0.78707 -0.00206 342 -0.78938 -0.78852 -0.00087 344 -0.78940 -0.78876 -0.00064 346 -0.78922 -0.78742 -0.00180 348 -0.78899 -0.78661 -0.00238 350 -0.78926 -0.78761 -0.00165 352 -0.78940 -0.78884 -0.00056 354 -0.78937 -0.78836 -0.00101 356 -0.78909 -0.78693 -0.00216 358 -0.78905 -0.78680 -0.00225 360 -0.78935 -0.78818 -0.00116 362 -0.78940 -0.78889 -0.00051 364 -0.78929 -0.78780 -0.00149 366 -0.78900 -0.78664 -0.00236 368 -0.78917 -0.78724 -0.00194 370 -0.78939 -0.78865 -0.00074 372 -0.78308 -0.78518 0.00210 374 -0.78309 -0.78509 0.00200 376 -0.78309 -0.78505 0.00196 378 -0.78309 -0.78513 0.00204 380 -0.78308 -0.78520 0.00212 382 -0.78309 -0.78515 0.00207 384 -0.78309 -0.78506 0.00197 386 -0.78309 -0.78507 0.00198 388 -0.78308 -0.78516 0.00208 390 -0.78308 -0.78519 0.00211 392 -0.78309 -0.78511 0.00203 394 -0.78309 -0.78505 0.00196 396 -0.78309 -0.78510 0.00201 398 -0.78308 -0.78519 0.00211 400 -0.78308 -0.78517 0.00209 402 -0.78309 -0.78508 0.00199 404 -0.78309 -0.78505 0.00196 406 -0.78309 -0.78514 0.00205 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.41268E-02 ATOM 4 LARGEST SIGMA AT R(781)= 2.340 and MAX DIFF: 0.41268E-02 0.16223E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.76718E+00 0.00000E+00 -0.76718E+00 0.00000E+00 0 0 1 -0.18536E-02 0.10649E-16 -0.18536E-02 0.10649E-16 0 0 2 -0.41011E-01 0.74015E-17 -0.41011E-01 0.74015E-17 0 0 3 0.33870E-02 0.21809E-16 0.33870E-02 0.21809E-16 0 0 4 0.27989E-02 0.19814E-16 0.27989E-02 0.19814E-16 0 0 5 -0.69710E-02 0.14496E-17 -0.69710E-02 0.14496E-17 0 0 6 0.39083E-02 -0.29113E-16 0.39083E-02 -0.29113E-16 0 0 7 0.96343E-05 -0.20198E-16 0.96343E-05 -0.20198E-16 0 0 8 0.24574E-02 0.10485E-17 0.24574E-02 0.10485E-17 0 0 9 -0.99333E-03 -0.79084E-17 -0.99333E-03 -0.79084E-17 0 0 10 0.72466E-03 -0.53815E-17 0.72466E-03 -0.53815E-17 0 0 11 -0.55254E-03 -0.56475E-18 -0.55254E-03 -0.56475E-18 0 0 12 0.41292E-03 0.89203E-17 0.41292E-03 0.89203E-17 0 0 13 -0.23245E-03 0.17706E-16 -0.23245E-03 0.17706E-16 0 0 14 0.22695E-03 0.95313E-17 0.22695E-03 0.95313E-17 0 0 15 -0.21293E-03 0.21229E-16 -0.21293E-03 0.21229E-16 0 0 16 0.17226E-03 -0.22343E-16 0.17226E-03 -0.22343E-16 0 0 17 -0.89494E-04 -0.32451E-16 -0.89494E-04 -0.32451E-16 0 0 18 0.28343E-04 -0.20174E-16 0.28343E-04 -0.20174E-16 0 0 19 0.10666E-03 -0.23322E-16 0.10666E-03 -0.23322E-16 0 0 20 -0.13255E-03 -0.28688E-16 -0.13255E-03 -0.28688E-16 0 0 21 0.13362E-03 0.40221E-17 0.13362E-03 0.40221E-17 0 0 22 -0.90843E-04 0.61802E-17 -0.90843E-04 0.61802E-17 0 0 23 0.62427E-04 0.82201E-17 0.62427E-04 0.82201E-17 0 0 24 -0.63720E-04 -0.37007E-17 -0.63720E-04 -0.37007E-17 0 0 25 0.65460E-04 0.49777E-17 0.65460E-04 0.49777E-17 0 0 26 -0.73414E-04 -0.45643E-17 -0.73414E-04 -0.45643E-17 0 0 27 0.57162E-04 -0.13101E-16 0.57162E-04 -0.13101E-16 0 0 28 -0.33795E-04 -0.42990E-16 -0.33795E-04 -0.42990E-16 0 0 29 0.14398E-04 -0.16418E-16 0.14398E-04 -0.16418E-16 0 0 30 -0.39001E-05 -0.17517E-16 -0.39001E-05 -0.17517E-16 0 0 31 0.47385E-05 -0.94966E-17 0.47385E-05 -0.94966E-17 0 0 32 -0.41805E-05 0.31580E-16 -0.41805E-05 0.31580E-16 0 0 33 0.30025E-05 0.10179E-16 0.30025E-05 0.10179E-16 0 0 34 0.41629E-05 0.82033E-17 0.41629E-05 0.82033E-17 0 0 35 -0.10944E-04 0.25479E-16 -0.10944E-04 0.25479E-16 0 0 36 0.14255E-04 0.30840E-16 0.14255E-04 0.30840E-16 0 0 37 -0.14492E-04 0.31187E-16 -0.14492E-04 0.31187E-16 0 0 38 0.12234E-04 0.33307E-17 0.12234E-04 0.33307E-17 0 0 39 -0.11009E-04 -0.38376E-17 -0.11009E-04 -0.38376E-17 0 0 40 0.10697E-04 -0.83267E-17 0.10697E-04 -0.83267E-17 0 0 41 -0.11391E-04 -0.17099E-16 -0.11391E-04 -0.17099E-16 0 0 42 0.11497E-04 -0.90360E-17 0.11497E-04 -0.90360E-17 0 0 43 -0.10349E-04 -0.24018E-16 -0.10349E-04 -0.24018E-16 0 0 44 0.85714E-05 -0.10378E-16 0.85714E-05 -0.10378E-16 0 0 45 -0.67094E-05 -0.93407E-17 -0.67094E-05 -0.93407E-17 0 0 46 0.54743E-05 -0.14155E-16 0.54743E-05 -0.14155E-16 0 0 47 -0.47417E-05 -0.12902E-16 -0.47417E-05 -0.12902E-16 0 0 48 0.42383E-05 -0.22328E-16 0.42383E-05 -0.22328E-16 0 0 49 -0.35785E-05 -0.90013E-17 -0.35785E-05 -0.90013E-17 0 0 50 0.27263E-05 0.10903E-16 0.27263E-05 0.10903E-16 0 0 51 -0.19132E-05 0.13245E-16 -0.19132E-05 0.13245E-16 0 0 52 0.12979E-05 0.25319E-16 0.12979E-05 0.25319E-16 0 0 53 -0.96763E-06 0.13480E-16 -0.96763E-06 0.13480E-16 0 0 54 0.80554E-06 0.78951E-18 0.80554E-06 0.78951E-18 0 0 55 -0.68942E-06 0.10442E-16 -0.68942E-06 0.10442E-16 0 0 56 0.53909E-06 0.28156E-16 0.53909E-06 0.28156E-16 0 0 57 -0.37552E-06 -0.12795E-16 -0.37552E-06 -0.12795E-16 0 0 58 0.26403E-06 -0.56868E-16 0.26403E-06 -0.56868E-16 0 0 59 -0.22582E-06 -0.16185E-16 -0.22582E-06 -0.16185E-16 0 0 60 0.24611E-06 0.28958E-16 0.24611E-06 0.28958E-16 0 0 61 -0.27495E-06 0.24290E-16 -0.27495E-06 0.24290E-16 0 0 62 0.28317E-06 0.31826E-16 0.28317E-06 0.31826E-16 0 0 63 -0.27266E-06 -0.61338E-16 -0.27266E-06 -0.61338E-16 0 0 64 0.26420E-06 0.00000E+00 0.26420E-06 0.00000E+00 0 0 65 -0.27266E-06 0.61396E-16 -0.27266E-06 0.61396E-16 0 0 66 0.28317E-06 -0.32196E-16 0.28317E-06 -0.32196E-16 0 0 67 -0.27495E-06 -0.24388E-16 -0.27495E-06 -0.24388E-16 0 0 68 0.24611E-06 -0.28696E-16 0.24611E-06 -0.28696E-16 0 0 69 -0.22582E-06 0.15898E-16 -0.22582E-06 0.15898E-16 0 0 70 0.26403E-06 0.55758E-16 0.26403E-06 0.55758E-16 0 0 71 -0.37552E-06 0.13078E-16 -0.37552E-06 0.13078E-16 0 0 72 0.53909E-06 -0.28064E-16 0.53909E-06 -0.28064E-16 0 0 73 -0.68942E-06 -0.10314E-16 -0.68942E-06 -0.10314E-16 0 0 74 0.80554E-06 -0.16499E-17 0.80554E-06 -0.16499E-17 0 0 75 -0.96763E-06 -0.13826E-16 -0.96763E-06 -0.13826E-16 0 0 76 0.12979E-05 -0.25142E-16 0.12979E-05 -0.25142E-16 0 0 77 -0.19132E-05 -0.13273E-16 -0.19132E-05 -0.13273E-16 0 0 78 0.27263E-05 -0.10271E-16 0.27263E-05 -0.10271E-16 0 0 79 -0.35785E-05 0.88548E-17 -0.35785E-05 0.88548E-17 0 0 80 0.42383E-05 0.22343E-16 0.42383E-05 0.22343E-16 0 0 81 -0.47417E-05 0.12714E-16 -0.47417E-05 0.12714E-16 0 0 82 0.54743E-05 0.12532E-16 0.54743E-05 0.12532E-16 0 0 83 -0.67094E-05 0.92602E-17 -0.67094E-05 0.92602E-17 0 0 84 0.85714E-05 0.10694E-16 0.85714E-05 0.10694E-16 0 0 85 -0.10349E-04 0.24469E-16 -0.10349E-04 0.24469E-16 0 0 86 0.11497E-04 0.81540E-17 0.11497E-04 0.81540E-17 0 0 87 -0.11391E-04 0.17040E-16 -0.11391E-04 0.17040E-16 0 0 88 0.10697E-04 0.83884E-17 0.10697E-04 0.83884E-17 0 0 89 -0.11009E-04 0.39426E-17 -0.11009E-04 0.39426E-17 0 0 90 0.12234E-04 -0.18504E-17 0.12234E-04 -0.18504E-17 0 0 91 -0.14492E-04 -0.30865E-16 -0.14492E-04 -0.30865E-16 0 0 92 0.14255E-04 -0.30654E-16 0.14255E-04 -0.30654E-16 0 0 93 -0.10944E-04 -0.26040E-16 -0.10944E-04 -0.26040E-16 0 0 94 0.41629E-05 -0.96219E-17 0.41629E-05 -0.96219E-17 0 0 95 0.30025E-05 -0.10113E-16 0.30025E-05 -0.10113E-16 0 0 96 -0.41805E-05 -0.31580E-16 -0.41805E-05 -0.31580E-16 0 0 97 0.47385E-05 0.94388E-17 0.47385E-05 0.94388E-17 0 0 98 -0.39001E-05 0.16098E-16 -0.39001E-05 0.16098E-16 0 0 99 0.14398E-04 0.17091E-16 0.14398E-04 0.17091E-16 0 0100 -0.33795E-04 0.42929E-16 -0.33795E-04 0.42929E-16 0 0101 0.57162E-04 0.12436E-16 0.57162E-04 0.12436E-16 0 0102 -0.73414E-04 0.35774E-17 -0.73414E-04 0.35774E-17 0 0103 0.65460E-04 -0.51329E-17 0.65460E-04 -0.51329E-17 0 0104 -0.63720E-04 0.37624E-17 -0.63720E-04 0.37624E-17 0 0105 0.62427E-04 -0.85252E-17 0.62427E-04 -0.85252E-17 0 0106 -0.90843E-04 -0.36699E-17 -0.90843E-04 -0.36699E-17 0 0107 0.13362E-03 -0.43734E-17 0.13362E-03 -0.43734E-17 0 0108 -0.13255E-03 0.28573E-16 -0.13255E-03 0.28573E-16 0 0109 0.10666E-03 0.23365E-16 0.10666E-03 0.23365E-16 0 0110 0.28343E-04 0.21804E-16 0.28343E-04 0.21804E-16 0 0111 -0.89494E-04 0.32416E-16 -0.89494E-04 0.32416E-16 0 0112 0.17226E-03 0.22328E-16 0.17226E-03 0.22328E-16 0 0113 -0.21293E-03 -0.21461E-16 -0.21293E-03 -0.21461E-16 0 0114 0.22695E-03 -0.10662E-16 0.22695E-03 -0.10662E-16 0 0115 -0.23245E-03 -0.17911E-16 -0.23245E-03 -0.17911E-16 0 0116 0.41292E-03 -0.90519E-17 0.41292E-03 -0.90519E-17 0 0117 -0.55254E-03 0.74294E-18 -0.55254E-03 0.74294E-18 0 0118 0.72466E-03 0.26399E-17 0.72466E-03 0.26399E-17 0 0119 -0.99333E-03 0.77895E-17 -0.99333E-03 0.77895E-17 0 0120 0.24574E-02 -0.12644E-17 0.24574E-02 -0.12644E-17 0 0121 0.96343E-05 0.20104E-16 0.96343E-05 0.20104E-16 0 0122 0.39083E-02 0.27756E-16 0.39083E-02 0.27756E-16 0 0123 -0.69710E-02 0.83845E-18 -0.69710E-02 0.83845E-18 0 0124 0.27989E-02 -0.20447E-16 0.27989E-02 -0.20447E-16 0 0125 0.33870E-02 -0.23080E-16 0.33870E-02 -0.23080E-16 0 0126 -0.41011E-01 0.24672E-18 -0.41011E-01 0.24672E-18 0 0127 -0.18536E-02 -0.99592E-17 -0.18536E-02 -0.99592E-17 v-mean, v0,u0 (6.995747599101154E-002,-2.041201475216047E-017) (3.864415672103036E-003,-2.041201475216047E-017) (551.357892708093,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -525.844812 1876.922979 SPHERE CHARGE L= 2 : 0.000486 0.000143 SPHERE CHARGE L= 3 : 0.007837 0.004936 SPHERE CHARGE L= 4 : 0.000269 0.000258 SPHERE CHARGE L= 4 : 0.000509 -0.000684 SPHERE CHARGE L= 5 : 0.000093 0.000104 SPHERE CHARGE L= 6 : 0.000017 0.000017 SPHERE CHARGE L= 6 : 0.000087 0.000100 SPHERE CHARGE TOTAL= -525.835514 SPHERE= 2 Fe L= 0 : -525.844812 1876.922979 SPHERE CHARGE L= 2 : 0.000486 0.000143 SPHERE CHARGE L= 3 : 0.007837 0.004936 SPHERE CHARGE L= 4 : 0.000269 0.000258 SPHERE CHARGE L= 4 : 0.000509 -0.000684 SPHERE CHARGE L= 5 : 0.000093 0.000104 SPHERE CHARGE L= 6 : 0.000017 0.000017 SPHERE CHARGE L= 6 : 0.000087 0.000100 SPHERE CHARGE TOTAL= -525.835514 SPHERE= 3 P L= 0 : -145.384409 469.518787 SPHERE CHARGE L= 1 : 0.000765 -0.000036 SPHERE CHARGE L= 2 : 0.000061 -0.000044 SPHERE CHARGE L= 3 : 0.000380 -0.000420 SPHERE CHARGE L= 4 : 0.000071 0.000065 SPHERE CHARGE L= 4 : 0.000097 0.000074 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000056 0.000071 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -145.382970 SPHERE= 4 P L= 0 : -145.384409 469.518787 SPHERE CHARGE L= 1 : 0.000765 -0.000036 SPHERE CHARGE L= 2 : 0.000061 -0.000044 SPHERE CHARGE L= 3 : 0.000380 -0.000420 SPHERE CHARGE L= 4 : 0.000071 0.000065 SPHERE CHARGE L= 4 : 0.000097 0.000074 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000056 0.000071 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -145.382970 SPHERE= 5 O L= 0 : -38.221005 88.282301 SPHERE CHARGE L= 2 : 0.000029 0.000005 SPHERE CHARGE L= 3 : 0.004387 0.006861 SPHERE CHARGE L= 4 : 0.000268 0.000403 SPHERE CHARGE L= 4 : 0.000342 0.000524 SPHERE CHARGE L= 5 : 0.000010 0.000014 SPHERE CHARGE L= 6 : 0.000016 0.000020 SPHERE CHARGE L= 6 : 0.000059 0.000064 SPHERE CHARGE TOTAL= -38.215894 SPHERE= 6 O L= 0 : -38.221005 88.282301 SPHERE CHARGE L= 2 : 0.000029 0.000005 SPHERE CHARGE L= 3 : 0.004387 0.006861 SPHERE CHARGE L= 4 : 0.000268 0.000403 SPHERE CHARGE L= 4 : 0.000342 0.000524 SPHERE CHARGE L= 5 : 0.000010 0.000014 SPHERE CHARGE L= 6 : 0.000016 0.000020 SPHERE CHARGE L= 6 : 0.000059 0.000064 SPHERE CHARGE TOTAL= -38.215894 SPHERE= 7 La L= 0 : -3213.266795 13784.595747 SPHERE CHARGE L= 1 : 0.000112 0.000074 SPHERE CHARGE L= 2 : -0.000002 -0.000008 SPHERE CHARGE L= 3 : -0.000033 -0.000263 SPHERE CHARGE L= 4 : -0.000025 -0.000192 SPHERE CHARGE L= 4 : -0.000018 -0.000158 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000008 -0.000365 SPHERE CHARGE L= 6 : 0.000001 -0.000016 SPHERE CHARGE L= 6 : 0.000005 -0.000049 SPHERE CHARGE TOTAL= -3213.266763 SPHERE= 8 La L= 0 : -3213.266795 13784.595747 SPHERE CHARGE L= 1 : 0.000112 0.000074 SPHERE CHARGE L= 2 : -0.000002 -0.000008 SPHERE CHARGE L= 3 : -0.000033 -0.000263 SPHERE CHARGE L= 4 : -0.000025 -0.000192 SPHERE CHARGE L= 4 : -0.000018 -0.000158 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000008 -0.000365 SPHERE CHARGE L= 6 : 0.000001 -0.000016 SPHERE CHARGE L= 6 : 0.000005 -0.000049 SPHERE CHARGE TOTAL= -3213.266763 PLANE WAVE CONTRIBUTION TOTAL= -1.065338 2. CONSTANT TERMS (H) SPHERE 1 Fe = -19.595991 SPHERE 2 P = -18.114375 SPHERE 3 O = -1.050575 SPHERE 4 La = -89.584936 -------------------------------------------------------------------------------- TOTAL VALUE = -7974.813497 (H) :DEN : DENSITY INTEGRALS = -15949.626994 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -0.64518 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 5.5 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 1. PERCENT TIME COULOMB POT SPH: 0.1 1. PERCENT TIME XCPOT SPHERES : 3.1 56. PERCENT TIME XCPOT INTERST : 1.7 32. PERCENT TIME TOTAL ENERGY : 0.2 3. PERCENT TIME REAN0, REAN3 : 0.15 0.00 TIME REANALYSE : 0.2 3. PERCENT