-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 19 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 As 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 0.651 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 0.349 -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 0.142 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 0.858 -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 = 0.240215211 0.000000000 L= 2 M= 0 SPHERE MM = 0.025762234 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.675368709 L= 4 M= 0 SPHERE MM = 0.327874906 0.000000000 L= 4 M= 4 SPHERE MM = 0.256347197 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.092426555 L= 6 M= 0 SPHERE MM = -0.394644013 0.000000000 L= 6 M= 4 SPHERE MM = 0.804370872 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.675368709 L= 4 M=-4 SPHERE MM = 0.256347197 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.092426555 L= 6 M=-4 SPHERE MM = 0.804370872 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.625836125 0.000000000 L= 1 M= 0 SPHERE MM = 0.033526756 0.000000000 L= 2 M= 0 SPHERE MM = 0.006695519 0.000000000 L= 3 M= 0 SPHERE MM = -0.162630366 0.000000000 L= 4 M= 0 SPHERE MM = 0.128801525 0.000000000 L= 4 M= 4 SPHERE MM = -0.072156996 0.000000000 L= 5 M= 0 SPHERE MM = -0.002526768 0.000000000 L= 5 M= 4 SPHERE MM = 0.101031764 0.000000000 L= 6 M= 0 SPHERE MM = -0.057109216 0.000000000 L= 6 M= 4 SPHERE MM = -0.060387738 0.000000000 L= 4 M=-4 SPHERE MM = -0.072156996 0.000000000 L= 5 M=-4 SPHERE MM = 0.101031764 0.000000000 L= 6 M=-4 SPHERE MM = -0.060387738 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.250 0.250 0.651 L= 0 M= 0 SPHERE MM = -0.119004361 0.000000000 L= 2 M= 0 SPHERE MM = 0.027467461 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.184297565 L= 4 M= 0 SPHERE MM = 0.119398091 0.000000000 L= 4 M= 4 SPHERE MM = 0.103197184 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.052348485 L= 6 M= 0 SPHERE MM = -0.139270819 0.000000000 L= 6 M= 4 SPHERE MM = 0.200960839 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.184297565 L= 4 M=-4 SPHERE MM = 0.103197184 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.052348485 L= 6 M=-4 SPHERE MM = 0.200960839 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.750 0.750 0.349 L= 0 M= 0 SPHERE MM = 0.989339461 0.000000000 L= 1 M= 0 SPHERE MM = -0.010802168 0.000000000 L= 2 M= 0 SPHERE MM = 0.007800403 0.000000000 L= 3 M= 0 SPHERE MM = -0.010017457 0.000000000 L= 4 M= 0 SPHERE MM = 0.290277159 0.000000000 L= 4 M= 4 SPHERE MM = -0.174564306 0.000000000 L= 5 M= 0 SPHERE MM = 0.056875713 0.000000000 L= 5 M= 4 SPHERE MM = 0.731685010 0.000000000 L= 6 M= 0 SPHERE MM = -0.525651086 0.000000000 L= 6 M= 4 SPHERE MM = -0.562899579 0.000000000 L= 4 M=-4 SPHERE MM = -0.174564306 0.000000000 L= 5 M=-4 SPHERE MM = 0.731685010 0.000000000 L= 6 M=-4 SPHERE MM = -0.562899579 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.738929715 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.051113474 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.658646286 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.355557793 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.207019624 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.093464796 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.386306660 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.790473335 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.658646286 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.207019624 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.093464796 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.790473335 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.651 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.032618961 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031032553 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.007010497 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.165774722 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.128390603 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.071746736 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.002416449 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.098549524 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.056356304 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.060143279 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.071746736 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.098549524 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.060143279 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.973161850 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.025586774 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.176976462 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.115112467 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.099076231 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.050845014 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.138612945 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.199854542 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.176976462 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.099076231 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.050845014 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.199854542 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.142 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.595293317 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.004224817 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.009184502 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007261360 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.297665221 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.182453999 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.054756716 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.699349595 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.518108817 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.557751256 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.182453999 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.699349595 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.557751256 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.979144925 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.025351240 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.016722423 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.027682887 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.049327573 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001038241 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.008337352 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.013897536 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.016722423 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.049327573 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001038241 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.013897536 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.651 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.658455086 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.002494203 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000314978 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.003144356 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000410923 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000410259 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000110318 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002482240 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000752912 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000244460 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000410259 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002482240 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000244460 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.854157489 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001880687 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.007321103 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.004285623 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.004120954 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001503471 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000657874 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001106297 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.007321103 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.004120954 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001503471 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001106297 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.142 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.584632777 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.006577351 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001384099 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.002756098 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.007388062 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.007889694 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.002118998 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.032335416 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.007542269 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.005148323 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.007889694 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.032335416 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.005148323 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 =28.79901 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59051E+00 :EFG001: EFG = -0.34614 *10**21 V / m**2 V20 TOT/SRF= -0.29977 -0.02192 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 0.17307 0.00000 0.00000 0.17307 0.00000 0.00000 0.00000 0.17307 0.00000 0.00000 0.17307 0.00000 0.00000 0.00000 -0.34614 0.00000 0.00000 -0.34614 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: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34222E+00 :EFG002: EFG = -2.82655 *10**21 V / m**2 V20 TOT/SRF= -2.44786 -0.01835 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 1.41327 0.00000 0.00000 1.41327 0.00000 0.00000 0.00000 1.41327 0.00000 0.00000 1.41327 0.00000 0.00000 0.00000 -2.82655 0.00000 0.00000 -2.82655 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 = 0.61824E+00 :EFG003: EFG = 1.01767 *10**21 V / m**2 V20 TOT/SRF= 0.88132 -0.09327 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 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 1.01767 0.00000 0.00000 1.01767 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 = 0.70357E-01 :EFG004: EFG = 2.12086 *10**21 V / m**2 V20 TOT/SRF= 1.83672 0.00595 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 -1.06043 0.00000 0.00000 -1.06043 0.00000 0.00000 0.00000 -1.06043 0.00000 0.00000 -1.06043 0.00000 0.00000 0.00000 2.12086 0.00000 0.00000 2.12086 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 -0.66362 -0.66656 0.00293 4 -0.67156 -0.67361 0.00205 6 -0.68439 -0.68472 0.00033 8 -0.69650 -0.69501 -0.00149 10 -0.70217 -0.69980 -0.00237 12 -0.69870 -0.69687 -0.00183 14 -0.68773 -0.68757 -0.00016 16 -0.67449 -0.67618 0.00168 18 -0.66493 -0.66773 0.00280 20 -0.66283 -0.66584 0.00301 22 -0.66894 -0.67130 0.00236 24 -0.68100 -0.68181 0.00081 26 -0.69388 -0.69280 -0.00108 28 -0.70158 -0.69930 -0.00228 30 -0.70041 -0.69831 -0.00209 32 -0.69093 -0.69029 -0.00064 34 -0.67767 -0.67894 0.00127 36 -0.66672 -0.66933 0.00261 38 -0.63792 -0.64235 0.00443 40 -0.65263 -0.65789 0.00525 42 -0.69756 -0.69936 0.00180 44 -0.75563 -0.75085 -0.00477 46 -0.79563 -0.78881 -0.00682 48 -0.80042 -0.79357 -0.00685 50 -0.76830 -0.76256 -0.00574 52 -0.71212 -0.71214 0.00002 54 -0.66117 -0.66626 0.00509 56 -0.63882 -0.64335 0.00453 58 -0.64610 -0.65119 0.00510 60 -0.68390 -0.68724 0.00334 62 -0.74172 -0.73828 -0.00344 64 -0.78856 -0.78187 -0.00668 66 -0.80285 -0.79600 -0.00685 68 -0.77938 -0.77302 -0.00635 70 -0.72704 -0.72524 -0.00180 72 -0.67166 -0.67612 0.00446 74 -0.64152 -0.64631 0.00480 76 -0.62693 -0.62338 -0.00355 78 -0.66831 -0.67340 0.00509 80 -0.76168 -0.76051 -0.00117 82 -0.85001 -0.84997 -0.00004 84 -0.88950 -0.89441 0.00491 86 -0.86541 -0.86698 0.00157 88 -0.78666 -0.78449 -0.00217 90 -0.68818 -0.69264 0.00446 92 -0.63212 -0.63140 -0.00072 94 -0.62413 -0.61853 -0.00560 96 -0.65232 -0.65659 0.00426 98 -0.73613 -0.73676 0.00063 100 -0.83144 -0.83003 -0.00141 102 -0.88540 -0.88967 0.00427 104 -0.87731 -0.88040 0.00310 106 -0.81015 -0.80793 -0.00221 108 -0.71119 -0.71393 0.00275 110 -0.64038 -0.64252 0.00214 112 -0.62646 -0.61517 -0.01129 114 -0.64324 -0.64224 -0.00100 116 -0.71930 -0.71973 0.00043 118 -0.82758 -0.82508 -0.00250 120 -0.90343 -0.90818 0.00475 122 -0.91274 -0.91891 0.00617 124 -0.85135 -0.85027 -0.00108 126 -0.74643 -0.74501 -0.00142 128 -0.65573 -0.65728 0.00155 130 -0.62724 -0.61687 -0.01037 132 -0.63487 -0.63043 -0.00444 134 -0.69430 -0.69636 0.00205 136 -0.80164 -0.79852 -0.00311 138 -0.88981 -0.89269 0.00288 140 -0.91746 -0.92440 0.00693 142 -0.87228 -0.87311 0.00083 144 -0.77427 -0.77154 -0.00274 146 -0.67281 -0.67541 0.00260 148 -0.62983 -0.62196 -0.00787 150 -0.66047 -0.66620 0.00573 152 -0.69740 -0.70101 0.00361 154 -0.76608 -0.76426 -0.00183 156 -0.83500 -0.83168 -0.00331 158 -0.86834 -0.86589 -0.00245 160 -0.84783 -0.84473 -0.00310 162 -0.78481 -0.78212 -0.00269 164 -0.71242 -0.71473 0.00231 166 -0.66610 -0.67169 0.00559 168 -0.65713 -0.66290 0.00577 170 -0.68457 -0.68917 0.00460 172 -0.74735 -0.74674 -0.00061 174 -0.81985 -0.81648 -0.00337 176 -0.86482 -0.86223 -0.00259 178 -0.85790 -0.85507 -0.00283 180 -0.80293 -0.79974 -0.00319 182 -0.72925 -0.73008 0.00083 184 -0.67412 -0.67936 0.00524 186 -0.76016 -0.75813 -0.00203 188 -0.75613 -0.75502 -0.00111 190 -0.74941 -0.75059 0.00118 192 -0.75143 -0.75184 0.00041 194 -0.75850 -0.75679 -0.00170 196 -0.75955 -0.75763 -0.00192 198 -0.75326 -0.75303 -0.00023 200 -0.74885 -0.75026 0.00141 202 -0.75423 -0.75369 -0.00055 204 -0.75989 -0.75791 -0.00198 206 -0.75780 -0.75626 -0.00154 208 -0.75063 -0.75134 0.00071 210 -0.74995 -0.75092 0.00097 212 -0.75700 -0.75566 -0.00135 214 -0.76009 -0.75808 -0.00202 216 -0.75520 -0.75436 -0.00084 218 -0.74904 -0.75037 0.00133 220 -0.75232 -0.75241 0.00010 222 -0.75908 -0.75726 -0.00183 224 -0.86177 -0.85907 -0.00270 226 -0.81158 -0.80826 -0.00332 228 -0.73818 -0.73827 0.00009 230 -0.67904 -0.68400 0.00496 232 -0.65631 -0.66208 0.00577 234 -0.66981 -0.67526 0.00545 236 -0.72064 -0.72222 0.00158 238 -0.79398 -0.79100 -0.00299 240 -0.85324 -0.85027 -0.00297 242 -0.86702 -0.86451 -0.00250 244 -0.82768 -0.82431 -0.00337 246 -0.75668 -0.75542 -0.00126 248 -0.69070 -0.69484 0.00414 250 -0.65852 -0.66428 0.00576 252 -0.66299 -0.66867 0.00568 254 -0.70466 -0.70765 0.00299 256 -0.77549 -0.77318 -0.00231 258 -0.84173 -0.83851 -0.00322 260 -0.91806 -0.92509 0.00703 262 -0.88151 -0.88336 0.00185 264 -0.78808 -0.78503 -0.00305 266 -0.68305 -0.68556 0.00251 268 -0.63199 -0.62577 -0.00622 270 -0.62828 -0.61899 -0.00929 272 -0.66369 -0.66598 0.00229 274 -0.76034 -0.75816 -0.00218 276 -0.86221 -0.86204 -0.00017 278 -0.91569 -0.92233 0.00664 280 -0.89714 -0.90099 0.00386 282 -0.81483 -0.81191 -0.00292 284 -0.70644 -0.70777 0.00133 286 -0.63858 -0.63592 -0.00266 288 -0.62665 -0.61560 -0.01106 290 -0.64893 -0.64936 0.00044 292 -0.73269 -0.73217 -0.00052 294 -0.83978 -0.83791 -0.00187 296 -0.90864 -0.91418 0.00553 298 -0.88184 -0.88559 0.00374 300 -0.82110 -0.81920 -0.00190 302 -0.72350 -0.72519 0.00169 304 -0.64586 -0.64920 0.00334 306 -0.62348 -0.61732 -0.00616 308 -0.63583 -0.63658 0.00076 310 -0.69936 -0.70306 0.00370 312 -0.79864 -0.79633 -0.00231 314 -0.87182 -0.87418 0.00236 316 -0.88796 -0.89263 0.00467 318 -0.84109 -0.84032 -0.00078 320 -0.74891 -0.74856 -0.00035 322 -0.65981 -0.66467 0.00486 324 -0.62527 -0.62056 -0.00471 326 -0.62919 -0.62700 -0.00219 328 -0.67779 -0.68274 0.00494 330 -0.77431 -0.77252 -0.00179 332 -0.85813 -0.85888 0.00076 334 -0.80315 -0.79631 -0.00684 336 -0.78422 -0.77767 -0.00655 338 -0.73444 -0.73179 -0.00265 340 -0.67758 -0.68154 0.00396 342 -0.64357 -0.64852 0.00495 344 -0.63994 -0.64458 0.00465 346 -0.66618 -0.67102 0.00484 348 -0.71957 -0.71867 -0.00090 350 -0.77406 -0.76797 -0.00609 352 -0.80194 -0.79509 -0.00685 354 -0.79237 -0.78560 -0.00677 356 -0.74880 -0.74465 -0.00415 358 -0.69058 -0.69320 0.00261 360 -0.64912 -0.65432 0.00520 362 -0.63815 -0.64260 0.00445 364 -0.65665 -0.66187 0.00522 366 -0.70476 -0.70569 0.00093 368 -0.76214 -0.75684 -0.00530 370 -0.79832 -0.79147 -0.00684 372 -0.70106 -0.69887 -0.00220 374 -0.69244 -0.69158 -0.00086 376 -0.67932 -0.68037 0.00104 378 -0.66778 -0.67027 0.00249 380 -0.66263 -0.66566 0.00303 382 -0.66576 -0.66848 0.00271 384 -0.67606 -0.67754 0.00148 386 -0.68935 -0.68896 -0.00040 388 -0.69962 -0.69765 -0.00197 390 -0.70195 -0.69962 -0.00233 392 -0.69524 -0.69395 -0.00129 394 -0.68269 -0.68327 0.00057 396 -0.67021 -0.67242 0.00221 398 -0.66316 -0.66614 0.00298 400 -0.66421 -0.66709 0.00287 402 -0.67299 -0.67487 0.00187 404 -0.68607 -0.68616 0.00009 406 -0.69765 -0.69599 -0.00167 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.38122E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.400 and MAX DIFF: 0.38122E-02 0.11289E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.83637 -0.83649 0.00012 4 -0.83617 -0.83632 0.00016 6 -0.83608 -0.83626 0.00017 8 -0.83625 -0.83639 0.00014 10 -0.83640 -0.83652 0.00011 12 -0.83630 -0.83643 0.00013 14 -0.83611 -0.83627 0.00017 16 -0.83612 -0.83629 0.00016 18 -0.83633 -0.83645 0.00013 20 -0.83640 -0.83651 0.00011 22 -0.83622 -0.83637 0.00015 24 -0.83608 -0.83625 0.00017 26 -0.83619 -0.83635 0.00015 28 -0.83639 -0.83650 0.00012 30 -0.83635 -0.83647 0.00012 32 -0.83615 -0.83631 0.00016 34 -0.83609 -0.83626 0.00017 36 -0.83628 -0.83641 0.00014 38 -0.87118 -0.87056 -0.00062 40 -0.86854 -0.86828 -0.00025 42 -0.86478 -0.86504 0.00026 44 -0.86584 -0.86596 0.00011 46 -0.87004 -0.86958 -0.00046 48 -0.87075 -0.87019 -0.00056 50 -0.86685 -0.86683 -0.00002 52 -0.86450 -0.86479 0.00030 54 -0.86741 -0.86731 -0.00010 56 -0.87098 -0.87039 -0.00059 58 -0.86958 -0.86919 -0.00040 60 -0.86541 -0.86559 0.00017 62 -0.86506 -0.86528 0.00022 64 -0.86908 -0.86875 -0.00033 66 -0.87113 -0.87052 -0.00061 68 -0.86797 -0.86779 -0.00018 70 -0.86459 -0.86488 0.00029 72 -0.86632 -0.86637 0.00005 74 -0.87043 -0.86992 -0.00051 76 -0.90855 -0.90800 -0.00055 78 -0.89400 -0.89446 0.00046 80 -0.88785 -0.88876 0.00091 82 -0.89985 -0.89989 0.00004 84 -0.91099 -0.91029 -0.00070 86 -0.90377 -0.90354 -0.00023 88 -0.88950 -0.89029 0.00079 90 -0.89077 -0.89147 0.00070 92 -0.90556 -0.90521 -0.00035 94 -0.91049 -0.90982 -0.00067 96 -0.89784 -0.89803 0.00018 98 -0.88751 -0.88844 0.00094 100 -0.89587 -0.89620 0.00033 102 -0.90967 -0.90905 -0.00062 104 -0.90717 -0.90671 -0.00046 106 -0.89228 -0.89287 0.00059 108 -0.88852 -0.88938 0.00086 110 -0.90185 -0.90175 -0.00010 112 -0.92670 -0.92655 -0.00015 114 -0.91159 -0.91158 -0.00001 116 -0.89016 -0.89029 0.00013 118 -0.89617 -0.89630 0.00013 120 -0.92022 -0.92011 -0.00011 122 -0.92428 -0.92414 -0.00014 124 -0.90193 -0.90202 0.00009 126 -0.88855 -0.88867 0.00012 128 -0.90511 -0.90517 0.00006 130 -0.92561 -0.92547 -0.00015 132 -0.91761 -0.91753 -0.00008 134 -0.89375 -0.89388 0.00013 136 -0.89173 -0.89186 0.00013 138 -0.91470 -0.91465 -0.00005 140 -0.92643 -0.92628 -0.00015 142 -0.90836 -0.90838 0.00002 144 -0.88909 -0.88922 0.00012 146 -0.89892 -0.89904 0.00011 148 -0.92246 -0.92234 -0.00012 150 -0.90132 -0.90161 0.00029 152 -0.87918 -0.87895 -0.00023 154 -0.87022 -0.86940 -0.00082 156 -0.88794 -0.88804 0.00010 158 -0.90513 -0.90544 0.00030 160 -0.89391 -0.89413 0.00022 162 -0.87260 -0.87197 -0.00064 164 -0.87444 -0.87393 -0.00051 166 -0.89667 -0.89693 0.00026 168 -0.90435 -0.90465 0.00030 170 -0.88490 -0.88491 0.00001 172 -0.86973 -0.86887 -0.00086 174 -0.88196 -0.88185 -0.00011 176 -0.90306 -0.90336 0.00030 178 -0.89916 -0.89944 0.00028 180 -0.87665 -0.87628 -0.00037 182 -0.87118 -0.87044 -0.00074 184 -0.89097 -0.89114 0.00017 186 -0.86685 -0.86698 0.00013 188 -0.85829 -0.85855 0.00026 190 -0.84657 -0.84657 -0.00001 192 -0.84982 -0.84995 0.00012 194 -0.86314 -0.86336 0.00021 196 -0.86546 -0.86562 0.00017 198 -0.85296 -0.85317 0.00021 200 -0.84570 -0.84566 -0.00005 202 -0.85471 -0.85494 0.00023 204 -0.86622 -0.86637 0.00015 206 -0.86167 -0.86190 0.00023 208 -0.84851 -0.84859 0.00008 210 -0.84742 -0.84745 0.00003 212 -0.86003 -0.86028 0.00025 214 -0.86669 -0.86683 0.00014 216 -0.85650 -0.85675 0.00025 218 -0.84599 -0.84596 -0.00003 220 -0.85132 -0.85149 0.00017 222 -0.86442 -0.86461 0.00019 224 -0.83995 -0.83930 -0.00066 226 -0.83429 -0.83450 0.00021 228 -0.83194 -0.83248 0.00055 230 -0.83655 -0.83643 -0.00012 232 -0.84092 -0.84011 -0.00081 234 -0.83808 -0.83772 -0.00036 236 -0.83257 -0.83303 0.00046 238 -0.83305 -0.83344 0.00039 240 -0.83878 -0.83831 -0.00047 242 -0.84072 -0.83994 -0.00078 244 -0.83577 -0.83576 -0.00001 246 -0.83181 -0.83237 0.00057 248 -0.83501 -0.83512 0.00011 250 -0.84040 -0.83967 -0.00073 252 -0.83941 -0.83884 -0.00057 254 -0.83363 -0.83394 0.00031 256 -0.83219 -0.83270 0.00051 258 -0.83733 -0.83708 -0.00024 260 -0.83467 -0.83486 0.00019 262 -0.83355 -0.83361 0.00005 264 -0.83197 -0.83183 -0.00014 266 -0.83241 -0.83233 -0.00008 268 -0.83419 -0.83432 0.00013 270 -0.83449 -0.83466 0.00017 272 -0.83284 -0.83281 -0.00003 274 -0.83185 -0.83169 -0.00015 276 -0.83308 -0.83307 0.00000 278 -0.83459 -0.83477 0.00018 280 -0.83400 -0.83411 0.00011 282 -0.83223 -0.83213 -0.00011 284 -0.83208 -0.83196 -0.00012 286 -0.83378 -0.83387 0.00008 288 -0.83465 -0.83484 0.00019 290 -0.83332 -0.83334 0.00003 292 -0.83189 -0.83174 -0.00015 294 -0.83262 -0.83256 -0.00006 296 -0.83436 -0.83451 0.00015 298 -0.83965 -0.84045 0.00080 300 -0.83950 -0.83918 -0.00032 302 -0.83943 -0.83864 -0.00079 304 -0.83956 -0.83969 0.00013 306 -0.83968 -0.84067 0.00099 308 -0.83960 -0.84003 0.00043 310 -0.83945 -0.83879 -0.00066 312 -0.83946 -0.83890 -0.00056 314 -0.83962 -0.84019 0.00057 316 -0.83967 -0.84062 0.00095 318 -0.83954 -0.83951 -0.00002 320 -0.83943 -0.83861 -0.00081 322 -0.83952 -0.83934 -0.00017 324 -0.83966 -0.84055 0.00089 326 -0.83964 -0.84033 0.00069 328 -0.83948 -0.83903 -0.00045 330 -0.83944 -0.83870 -0.00074 332 -0.83958 -0.83986 0.00028 334 -0.84706 -0.84731 0.00025 336 -0.84711 -0.84703 -0.00008 338 -0.84717 -0.84663 -0.00054 340 -0.84715 -0.84674 -0.00041 342 -0.84708 -0.84719 0.00011 344 -0.84707 -0.84727 0.00020 346 -0.84713 -0.84685 -0.00029 348 -0.84718 -0.84659 -0.00058 350 -0.84712 -0.84691 -0.00022 352 -0.84706 -0.84729 0.00023 354 -0.84709 -0.84714 0.00005 356 -0.84716 -0.84669 -0.00047 358 -0.84717 -0.84666 -0.00051 360 -0.84710 -0.84709 -0.00001 362 -0.84706 -0.84731 0.00025 364 -0.84711 -0.84697 -0.00015 366 -0.84717 -0.84661 -0.00057 368 -0.84714 -0.84679 -0.00035 370 -0.84707 -0.84723 0.00016 372 -0.85150 -0.85167 0.00017 374 -0.85151 -0.85165 0.00014 376 -0.85151 -0.85164 0.00013 378 -0.85150 -0.85166 0.00015 380 -0.85150 -0.85167 0.00018 382 -0.85150 -0.85166 0.00016 384 -0.85151 -0.85164 0.00013 386 -0.85151 -0.85164 0.00013 388 -0.85150 -0.85167 0.00016 390 -0.85150 -0.85167 0.00017 392 -0.85151 -0.85165 0.00015 394 -0.85151 -0.85164 0.00013 396 -0.85151 -0.85165 0.00014 398 -0.85150 -0.85167 0.00017 400 -0.85150 -0.85167 0.00017 402 -0.85151 -0.85164 0.00014 404 -0.85151 -0.85164 0.00013 406 -0.85150 -0.85166 0.00016 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.39271E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.130 and MAX DIFF: 0.39271E-03 0.10014E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71073 -0.70757 -0.00316 4 -0.71240 -0.71000 -0.00241 6 -0.71482 -0.71430 -0.00052 8 -0.71669 -0.71879 0.00210 10 -0.71741 -0.72104 0.00362 12 -0.71698 -0.71965 0.00267 14 -0.71538 -0.71549 0.00012 16 -0.71299 -0.71094 -0.00205 18 -0.71101 -0.70796 -0.00305 20 -0.71055 -0.70734 -0.00322 22 -0.71186 -0.70918 -0.00269 24 -0.71422 -0.71312 -0.00111 26 -0.71632 -0.71778 0.00146 28 -0.71734 -0.72080 0.00346 30 -0.71720 -0.72033 0.00313 32 -0.71588 -0.71667 0.00079 34 -0.71361 -0.71199 -0.00162 36 -0.71139 -0.70849 -0.00290 38 -0.70231 -0.69669 -0.00562 40 -0.70453 -0.69840 -0.00613 42 -0.71531 -0.70973 -0.00558 44 -0.73181 -0.73552 0.00371 46 -0.74951 -0.76154 0.01203 48 -0.75259 -0.76518 0.01258 50 -0.73623 -0.74296 0.00673 52 -0.71934 -0.71500 -0.00434 54 -0.70617 -0.69992 -0.00625 56 -0.70243 -0.69675 -0.00568 58 -0.70345 -0.69748 -0.00597 60 -0.71161 -0.70547 -0.00614 62 -0.72760 -0.72814 0.00055 64 -0.74542 -0.75638 0.01096 66 -0.75426 -0.76706 0.01280 68 -0.74085 -0.75005 0.00921 70 -0.72347 -0.72121 -0.00226 72 -0.70852 -0.70223 -0.00629 74 -0.70279 -0.69698 -0.00581 76 -0.69573 -0.70166 0.00593 78 -0.70542 -0.70055 -0.00487 80 -0.73487 -0.73584 0.00097 82 -0.80829 -0.80748 -0.00080 84 -0.86152 -0.85321 -0.00831 86 -0.82865 -0.82429 -0.00437 88 -0.74790 -0.75203 0.00413 90 -0.70973 -0.70473 -0.00500 92 -0.69859 -0.70018 0.00159 94 -0.69333 -0.70283 0.00950 96 -0.70294 -0.69887 -0.00407 98 -0.72473 -0.72232 -0.00241 100 -0.78609 -0.78899 0.00290 102 -0.85598 -0.84806 -0.00792 104 -0.84492 -0.83817 -0.00676 106 -0.76513 -0.77009 0.00497 108 -0.71632 -0.71191 -0.00440 110 -0.70101 -0.69900 -0.00201 112 -0.68920 -0.70690 0.01770 114 -0.70070 -0.69855 -0.00215 116 -0.71504 -0.71117 -0.00387 118 -0.77948 -0.78742 0.00794 120 -0.88582 -0.87984 -0.00598 122 -0.89746 -0.89338 -0.00408 124 -0.81100 -0.81291 0.00190 126 -0.72428 -0.72429 0.00002 128 -0.70180 -0.69715 -0.00465 130 -0.69059 -0.70613 0.01554 132 -0.69807 -0.70120 0.00313 134 -0.70759 -0.70258 -0.00502 136 -0.75340 -0.76325 0.00985 138 -0.86737 -0.86089 -0.00649 140 -0.90304 -0.90044 -0.00260 142 -0.84187 -0.83800 -0.00387 144 -0.73580 -0.74185 0.00605 146 -0.70330 -0.69816 -0.00515 148 -0.69412 -0.70403 0.00992 150 -0.70694 -0.70181 -0.00513 152 -0.70549 -0.69646 -0.00903 154 -0.72264 -0.72779 0.00515 156 -0.79119 -0.79859 0.00740 158 -0.85153 -0.84483 -0.00670 160 -0.81429 -0.81552 0.00123 162 -0.73055 -0.74347 0.01292 164 -0.70856 -0.69944 -0.00912 166 -0.70652 -0.69954 -0.00698 168 -0.70691 -0.70348 -0.00343 170 -0.70476 -0.69602 -0.00874 172 -0.71792 -0.71499 -0.00293 174 -0.76664 -0.78005 0.01341 176 -0.84529 -0.83960 -0.00570 178 -0.83278 -0.82956 -0.00322 180 -0.74520 -0.76125 0.01605 182 -0.71325 -0.70552 -0.00773 184 -0.70555 -0.69733 -0.00822 186 -0.74266 -0.74815 0.00549 188 -0.73023 -0.73310 0.00287 190 -0.71535 -0.71171 -0.00365 192 -0.71915 -0.71774 -0.00141 194 -0.73716 -0.74168 0.00452 196 -0.74058 -0.74573 0.00515 198 -0.72308 -0.72350 0.00042 200 -0.71439 -0.71008 -0.00431 202 -0.72536 -0.72666 0.00130 204 -0.74172 -0.74706 0.00534 206 -0.73501 -0.73908 0.00407 208 -0.71759 -0.71532 -0.00227 210 -0.71631 -0.71328 -0.00303 212 -0.73267 -0.73619 0.00352 214 -0.74242 -0.74788 0.00546 216 -0.72776 -0.72989 0.00213 218 -0.71471 -0.71063 -0.00408 220 -0.72100 -0.72050 -0.00050 222 -0.73904 -0.74392 0.00488 224 -0.83982 -0.83514 -0.00468 226 -0.75524 -0.77060 0.01536 228 -0.71566 -0.70983 -0.00583 230 -0.70505 -0.69651 -0.00855 232 -0.70685 -0.70394 -0.00292 234 -0.70607 -0.69837 -0.00770 236 -0.71081 -0.70207 -0.00874 238 -0.73692 -0.75216 0.01524 240 -0.82424 -0.82298 -0.00126 242 -0.84920 -0.84285 -0.00635 244 -0.77882 -0.78944 0.01061 246 -0.72014 -0.72099 0.00085 248 -0.70486 -0.69597 -0.00889 250 -0.70696 -0.70276 -0.00420 252 -0.70681 -0.70071 -0.00609 254 -0.70674 -0.69759 -0.00915 256 -0.72592 -0.73531 0.00938 258 -0.80317 -0.80734 0.00418 260 -0.90372 -0.90134 -0.00239 262 -0.85546 -0.84983 -0.00563 264 -0.74359 -0.75213 0.00855 266 -0.70501 -0.69988 -0.00513 268 -0.69617 -0.70266 0.00649 270 -0.69218 -0.70522 0.01304 272 -0.70233 -0.69729 -0.00504 274 -0.72956 -0.73255 0.00298 276 -0.82688 -0.82561 -0.00127 278 -0.90097 -0.89777 -0.00320 280 -0.87749 -0.87095 -0.00654 282 -0.76544 -0.77507 0.00963 284 -0.71100 -0.70632 -0.00468 286 -0.69962 -0.69979 0.00017 288 -0.68956 -0.70670 0.01714 290 -0.70136 -0.69762 -0.00374 292 -0.71949 -0.71716 -0.00234 294 -0.79493 -0.80010 0.00517 296 -0.89245 -0.88737 -0.00508 298 -0.85113 -0.84367 -0.00747 300 -0.77526 -0.77951 0.00425 302 -0.72033 -0.71671 -0.00362 304 -0.70199 -0.69875 -0.00323 306 -0.69263 -0.70315 0.01052 308 -0.69989 -0.69951 -0.00038 310 -0.71275 -0.70793 -0.00483 312 -0.75596 -0.76088 0.00493 314 -0.83739 -0.83166 -0.00573 316 -0.85945 -0.85127 -0.00818 318 -0.79723 -0.79837 0.00113 320 -0.72954 -0.72871 -0.00083 322 -0.70402 -0.69943 -0.00459 324 -0.69440 -0.70232 0.00791 326 -0.69717 -0.70093 0.00376 328 -0.70729 -0.70229 -0.00500 330 -0.74092 -0.74364 0.00273 332 -0.81887 -0.81618 -0.00269 334 -0.75447 -0.76730 0.01283 336 -0.74316 -0.75334 0.01018 338 -0.72553 -0.72460 -0.00093 340 -0.70998 -0.70373 -0.00625 342 -0.70308 -0.69719 -0.00589 344 -0.70258 -0.69684 -0.00574 346 -0.70725 -0.70097 -0.00628 348 -0.72140 -0.71800 -0.00340 350 -0.73852 -0.74658 0.00805 352 -0.75363 -0.76635 0.01273 354 -0.74756 -0.75913 0.01157 356 -0.72968 -0.73180 0.00212 358 -0.71340 -0.70747 -0.00593 360 -0.70393 -0.69788 -0.00605 362 -0.70234 -0.69670 -0.00564 364 -0.70527 -0.69907 -0.00619 366 -0.71730 -0.71224 -0.00506 368 -0.73399 -0.73925 0.00527 370 -0.75121 -0.76356 0.01236 372 -0.71728 -0.72059 0.00331 374 -0.71611 -0.71724 0.00113 376 -0.71391 -0.71254 -0.00137 378 -0.71162 -0.70882 -0.00280 380 -0.71051 -0.70728 -0.00323 382 -0.71119 -0.70821 -0.00298 384 -0.71330 -0.71145 -0.00185 386 -0.71564 -0.71609 0.00045 388 -0.71710 -0.72001 0.00291 390 -0.71739 -0.72095 0.00356 392 -0.71651 -0.71830 0.00179 394 -0.71452 -0.71370 -0.00082 396 -0.71212 -0.70957 -0.00256 398 -0.71063 -0.70743 -0.00319 400 -0.71086 -0.70774 -0.00311 402 -0.71269 -0.71045 -0.00224 404 -0.71510 -0.71490 -0.00021 406 -0.71684 -0.71924 0.00240 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.66271E-02 ATOM 3 LARGEST SIGMA AT R(780)= 2.064 and MAX DIFF: 0.66916E-02 0.17698E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.74212 -0.74155 -0.00057 4 -0.74122 -0.74089 -0.00033 6 -0.74083 -0.74061 -0.00021 8 -0.74159 -0.74116 -0.00043 10 -0.74228 -0.74166 -0.00061 12 -0.74183 -0.74133 -0.00050 14 -0.74093 -0.74069 -0.00024 16 -0.74101 -0.74075 -0.00027 18 -0.74194 -0.74141 -0.00053 20 -0.74224 -0.74164 -0.00061 22 -0.74146 -0.74107 -0.00039 24 -0.74081 -0.74060 -0.00021 26 -0.74134 -0.74098 -0.00036 28 -0.74219 -0.74160 -0.00059 30 -0.74204 -0.74149 -0.00055 32 -0.74111 -0.74081 -0.00029 34 -0.74087 -0.74065 -0.00023 36 -0.74171 -0.74125 -0.00046 38 -0.76011 -0.76504 0.00493 40 -0.75613 -0.75608 -0.00005 42 -0.74878 -0.74336 -0.00542 44 -0.75117 -0.74695 -0.00422 46 -0.75846 -0.76119 0.00273 48 -0.75950 -0.76360 0.00410 50 -0.75319 -0.75037 -0.00281 52 -0.74809 -0.74239 -0.00569 54 -0.75421 -0.75225 -0.00195 56 -0.75983 -0.76439 0.00455 58 -0.75777 -0.75964 0.00187 60 -0.75024 -0.74550 -0.00474 62 -0.74944 -0.74430 -0.00514 64 -0.75699 -0.75792 0.00093 66 -0.76004 -0.76487 0.00483 68 -0.75519 -0.75417 -0.00102 70 -0.74832 -0.74272 -0.00561 72 -0.75216 -0.74859 -0.00357 74 -0.75904 -0.76252 0.00348 76 -0.80913 -0.81401 0.00489 78 -0.76000 -0.76352 0.00352 80 -0.74593 -0.74224 -0.00368 82 -0.77684 -0.78377 0.00693 84 -0.81939 -0.82255 0.00316 86 -0.79041 -0.79736 0.00695 88 -0.74951 -0.74797 -0.00154 90 -0.75231 -0.75235 0.00004 92 -0.79717 -0.80358 0.00641 94 -0.81725 -0.82079 0.00354 96 -0.77058 -0.77681 0.00622 98 -0.74519 -0.74106 -0.00413 100 -0.76493 -0.76999 0.00506 102 -0.81378 -0.81792 0.00414 104 -0.80351 -0.80919 0.00568 106 -0.75580 -0.75758 0.00179 108 -0.74738 -0.74457 -0.00281 110 -0.78354 -0.79069 0.00715 112 -0.87763 -0.86114 -0.01649 114 -0.81107 -0.81108 0.00002 116 -0.74330 -0.73993 -0.00337 118 -0.75756 -0.76001 0.00245 120 -0.84876 -0.83962 -0.00914 122 -0.86690 -0.85309 -0.01381 124 -0.77452 -0.77915 0.00463 126 -0.73964 -0.73453 -0.00511 128 -0.78555 -0.78967 0.00412 130 -0.87282 -0.85752 -0.01530 132 -0.83713 -0.83098 -0.00615 134 -0.75152 -0.75194 0.00041 136 -0.74683 -0.74518 -0.00165 138 -0.82436 -0.82137 -0.00299 140 -0.87643 -0.86023 -0.01619 142 -0.79791 -0.80041 0.00250 144 -0.74088 -0.73635 -0.00453 146 -0.76517 -0.76917 0.00400 148 -0.85881 -0.84707 -0.01174 150 -0.81055 -0.81692 0.00637 152 -0.75602 -0.75910 0.00307 154 -0.73876 -0.73474 -0.00403 156 -0.77197 -0.78229 0.01032 158 -0.82410 -0.82669 0.00259 160 -0.78711 -0.79784 0.01074 162 -0.74467 -0.74129 -0.00338 164 -0.74830 -0.74631 -0.00200 166 -0.79531 -0.80497 0.00966 168 -0.82124 -0.82468 0.00343 170 -0.76572 -0.77431 0.00859 172 -0.73733 -0.73339 -0.00394 174 -0.76047 -0.76651 0.00604 176 -0.81665 -0.82139 0.00474 178 -0.80329 -0.81139 0.00810 180 -0.75206 -0.75230 0.00024 182 -0.74135 -0.73740 -0.00396 184 -0.77918 -0.79021 0.01103 186 -0.76968 -0.76742 -0.00226 188 -0.76285 -0.76118 -0.00167 190 -0.75269 -0.75231 -0.00037 192 -0.75632 -0.75482 -0.00150 194 -0.76645 -0.76474 -0.00171 196 -0.76840 -0.76642 -0.00199 198 -0.75902 -0.75720 -0.00182 200 -0.75151 -0.75164 0.00013 202 -0.76033 -0.75851 -0.00181 204 -0.76910 -0.76697 -0.00213 206 -0.76529 -0.76366 -0.00163 208 -0.75498 -0.75381 -0.00117 210 -0.75374 -0.75297 -0.00077 212 -0.76408 -0.76246 -0.00162 214 -0.76953 -0.76731 -0.00222 216 -0.76160 -0.75985 -0.00175 218 -0.75192 -0.75187 -0.00005 220 -0.75768 -0.75596 -0.00172 222 -0.76750 -0.76567 -0.00183 224 -0.75875 -0.75691 -0.00184 226 -0.77412 -0.77346 -0.00066 228 -0.77916 -0.78043 0.00128 230 -0.76858 -0.76682 -0.00176 232 -0.75559 -0.75411 -0.00147 234 -0.76441 -0.76237 -0.00204 236 -0.77787 -0.77856 0.00068 238 -0.77685 -0.77712 0.00027 240 -0.76237 -0.76033 -0.00204 242 -0.75625 -0.75469 -0.00156 244 -0.77057 -0.76911 -0.00147 246 -0.77941 -0.78082 0.00140 248 -0.77243 -0.77134 -0.00109 250 -0.75732 -0.75563 -0.00169 252 -0.76046 -0.75849 -0.00196 254 -0.77560 -0.77541 -0.00019 256 -0.77864 -0.77967 0.00103 258 -0.76651 -0.76456 -0.00195 260 -0.77445 -0.77605 0.00160 262 -0.78174 -0.78311 0.00137 264 -0.79132 -0.79314 0.00183 266 -0.78869 -0.79031 0.00162 268 -0.77764 -0.77909 0.00144 270 -0.77566 -0.77719 0.00153 272 -0.78614 -0.78761 0.00148 274 -0.79201 -0.79390 0.00189 276 -0.78471 -0.78613 0.00142 278 -0.77499 -0.77656 0.00157 280 -0.77890 -0.78031 0.00140 282 -0.78975 -0.79145 0.00169 284 -0.79064 -0.79240 0.00177 286 -0.78028 -0.78166 0.00138 288 -0.77459 -0.77618 0.00159 290 -0.78323 -0.78461 0.00139 292 -0.79178 -0.79365 0.00187 294 -0.78748 -0.78902 0.00154 296 -0.77655 -0.77804 0.00149 298 -0.78028 -0.78229 0.00201 300 -0.78473 -0.78286 -0.00187 302 -0.78646 -0.78309 -0.00337 304 -0.78300 -0.78263 -0.00037 306 -0.77948 -0.78220 0.00271 308 -0.78180 -0.78248 0.00068 310 -0.78600 -0.78303 -0.00297 312 -0.78565 -0.78298 -0.00267 314 -0.78124 -0.78241 0.00117 316 -0.77965 -0.78221 0.00257 318 -0.78360 -0.78271 -0.00090 320 -0.78655 -0.78311 -0.00345 322 -0.78418 -0.78278 -0.00140 324 -0.77991 -0.78225 0.00233 326 -0.78072 -0.78234 0.00162 328 -0.78522 -0.78292 -0.00230 330 -0.78627 -0.78307 -0.00321 332 -0.78239 -0.78255 0.00016 334 -0.77172 -0.77129 -0.00043 336 -0.77181 -0.77064 -0.00117 338 -0.77180 -0.76972 -0.00208 340 -0.77182 -0.76998 -0.00184 342 -0.77177 -0.77101 -0.00076 344 -0.77174 -0.77118 -0.00056 346 -0.77183 -0.77023 -0.00160 348 -0.77179 -0.76965 -0.00214 350 -0.77183 -0.77036 -0.00146 352 -0.77173 -0.77124 -0.00049 354 -0.77179 -0.77090 -0.00089 356 -0.77181 -0.76988 -0.00194 358 -0.77180 -0.76979 -0.00202 360 -0.77180 -0.77077 -0.00103 362 -0.77172 -0.77127 -0.00045 364 -0.77182 -0.77050 -0.00132 366 -0.77179 -0.76967 -0.00212 368 -0.77182 -0.77010 -0.00173 370 -0.77175 -0.77110 -0.00065 372 -0.76615 -0.76810 0.00195 374 -0.76617 -0.76803 0.00186 376 -0.76617 -0.76800 0.00182 378 -0.76616 -0.76806 0.00189 380 -0.76615 -0.76812 0.00196 382 -0.76616 -0.76808 0.00192 384 -0.76617 -0.76800 0.00183 386 -0.76617 -0.76801 0.00184 388 -0.76616 -0.76809 0.00193 390 -0.76615 -0.76811 0.00196 392 -0.76616 -0.76805 0.00188 394 -0.76617 -0.76799 0.00182 396 -0.76617 -0.76804 0.00187 398 -0.76615 -0.76811 0.00196 400 -0.76616 -0.76810 0.00194 402 -0.76617 -0.76802 0.00185 404 -0.76617 -0.76800 0.00183 406 -0.76616 -0.76807 0.00191 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.42187E-02 ATOM 4 LARGEST SIGMA AT R(781)= 2.360 and MAX DIFF: 0.42187E-02 0.16491E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.75165E+00 0.00000E+00 -0.75165E+00 0.00000E+00 0 0 1 -0.88708E-02 -0.58383E-16 -0.88708E-02 -0.58383E-16 0 0 2 -0.34205E-01 -0.33738E-16 -0.34205E-01 -0.33738E-16 0 0 3 -0.16650E-02 -0.22474E-16 -0.16650E-02 -0.22474E-16 0 0 4 0.41816E-02 -0.10516E-16 0.41816E-02 -0.10516E-16 0 0 5 -0.66558E-02 -0.45513E-17 -0.66558E-02 -0.45513E-17 0 0 6 0.33809E-02 -0.14310E-16 0.33809E-02 -0.14310E-16 0 0 7 0.22545E-03 -0.33384E-17 0.22545E-03 -0.33384E-17 0 0 8 0.26269E-02 -0.78641E-17 0.26269E-02 -0.78641E-17 0 0 9 -0.74445E-03 -0.10840E-16 -0.74445E-03 -0.10840E-16 0 0 10 0.62617E-03 0.16754E-16 0.62617E-03 0.16754E-16 0 0 11 -0.57747E-03 0.30269E-16 -0.57747E-03 0.30269E-16 0 0 12 0.28539E-03 -0.41749E-17 0.28539E-03 -0.41749E-17 0 0 13 -0.24375E-03 -0.19443E-17 -0.24375E-03 -0.19443E-17 0 0 14 0.32369E-03 0.98301E-18 0.32369E-03 0.98301E-18 0 0 15 -0.24055E-03 0.13918E-16 -0.24055E-03 0.13918E-16 0 0 16 0.22607E-03 -0.20423E-16 0.22607E-03 -0.20423E-16 0 0 17 -0.59129E-04 -0.22385E-16 -0.59129E-04 -0.22385E-16 0 0 18 0.36932E-04 -0.81681E-17 0.36932E-04 -0.81681E-17 0 0 19 0.92174E-04 0.39732E-17 0.92174E-04 0.39732E-17 0 0 20 -0.45152E-04 -0.10172E-16 -0.45152E-04 -0.10172E-16 0 0 21 0.17996E-04 -0.17952E-16 0.17996E-04 -0.17952E-16 0 0 22 0.32860E-05 -0.10414E-16 0.32860E-05 -0.10414E-16 0 0 23 0.34491E-05 0.11762E-16 0.34491E-05 0.11762E-16 0 0 24 -0.36993E-04 0.90668E-17 -0.36993E-04 0.90668E-17 0 0 25 0.26110E-04 0.11206E-16 0.26110E-04 0.11206E-16 0 0 26 -0.26765E-04 0.42559E-17 -0.26765E-04 0.42559E-17 0 0 27 -0.76135E-05 0.68849E-17 -0.76135E-05 0.68849E-17 0 0 28 0.11933E-04 0.24271E-16 0.11933E-04 0.24271E-16 0 0 29 -0.99553E-05 0.14134E-17 -0.99553E-05 0.14134E-17 0 0 30 0.44843E-05 0.61679E-17 0.44843E-05 0.61679E-17 0 0 31 0.17266E-05 0.48164E-16 0.17266E-05 0.48164E-16 0 0 32 0.86773E-05 0.31580E-16 0.86773E-05 0.31580E-16 0 0 33 -0.10228E-04 -0.58988E-16 -0.10228E-04 -0.58988E-16 0 0 34 0.18909E-04 -0.20601E-16 0.18909E-04 -0.20601E-16 0 0 35 -0.14171E-04 -0.34810E-16 -0.14171E-04 -0.34810E-16 0 0 36 0.12442E-04 -0.53291E-16 0.12442E-04 -0.53291E-16 0 0 37 -0.10873E-04 0.78539E-17 -0.10873E-04 0.78539E-17 0 0 38 0.10534E-04 0.11102E-16 0.10534E-04 0.11102E-16 0 0 39 -0.14091E-04 -0.14718E-16 -0.14091E-04 -0.14718E-16 0 0 40 0.12676E-04 0.32875E-16 0.12676E-04 0.32875E-16 0 0 41 -0.13280E-04 0.12999E-16 -0.13280E-04 0.12999E-16 0 0 42 0.10196E-04 -0.34278E-16 0.10196E-04 -0.34278E-16 0 0 43 -0.93814E-05 0.16121E-16 -0.93814E-05 0.16121E-16 0 0 44 0.90802E-05 -0.13569E-16 0.90802E-05 -0.13569E-16 0 0 45 -0.87179E-05 -0.39056E-16 -0.87179E-05 -0.39056E-16 0 0 46 0.91334E-05 0.52782E-16 0.91334E-05 0.52782E-16 0 0 47 -0.78019E-05 0.67912E-16 -0.78019E-05 0.67912E-16 0 0 48 0.73995E-05 0.42751E-16 0.73995E-05 0.42751E-16 0 0 49 -0.63560E-05 0.67815E-16 -0.63560E-05 0.67815E-16 0 0 50 0.61663E-05 0.76978E-17 0.61663E-05 0.76978E-17 0 0 51 -0.60862E-05 0.16886E-16 -0.60862E-05 0.16886E-16 0 0 52 0.57877E-05 0.20412E-15 0.57877E-05 0.20412E-15 0 0 53 -0.56706E-05 0.85740E-16 -0.56706E-05 0.85740E-16 0 0 54 0.51315E-05 -0.45760E-16 0.51315E-05 -0.45760E-16 0 0 55 -0.49834E-05 -0.46377E-17 -0.49834E-05 -0.46377E-17 0 0 56 0.47567E-05 -0.29964E-15 0.47567E-05 -0.29964E-15 0 0 57 -0.47282E-05 -0.28519E-15 -0.47282E-05 -0.28519E-15 0 0 58 0.46870E-05 0.16474E-15 0.46870E-05 0.16474E-15 0 0 59 -0.45471E-05 -0.12437E-15 -0.45471E-05 -0.12437E-15 0 0 60 0.44722E-05 -0.63378E-15 0.44722E-05 -0.63378E-15 0 0 61 -0.43520E-05 -0.49720E-15 -0.43520E-05 -0.49720E-15 0 0 62 0.43483E-05 -0.67033E-15 0.43483E-05 -0.67033E-15 0 0 63 -0.43548E-05 -0.11265E-14 -0.43548E-05 -0.11265E-14 0 0 64 0.43655E-05 0.00000E+00 0.43655E-05 0.00000E+00 0 0 65 -0.43548E-05 0.11285E-14 -0.43548E-05 0.11285E-14 0 0 66 0.43483E-05 0.66854E-15 0.43483E-05 0.66854E-15 0 0 67 -0.43520E-05 0.49785E-15 -0.43520E-05 0.49785E-15 0 0 68 0.44722E-05 0.63421E-15 0.44722E-05 0.63421E-15 0 0 69 -0.45471E-05 0.12653E-15 -0.45471E-05 0.12653E-15 0 0 70 0.46870E-05 -0.16678E-15 0.46870E-05 -0.16678E-15 0 0 71 -0.47282E-05 0.28600E-15 -0.47282E-05 0.28600E-15 0 0 72 0.47567E-05 0.29961E-15 0.47567E-05 0.29961E-15 0 0 73 -0.49834E-05 0.57516E-17 -0.49834E-05 0.57516E-17 0 0 74 0.51315E-05 0.44895E-16 0.51315E-05 0.44895E-16 0 0 75 -0.56706E-05 -0.84562E-16 -0.56706E-05 -0.84562E-16 0 0 76 0.57877E-05 -0.20399E-15 0.57877E-05 -0.20399E-15 0 0 77 -0.60862E-05 -0.15876E-16 -0.60862E-05 -0.15876E-16 0 0 78 0.61663E-05 -0.76443E-17 0.61663E-05 -0.76443E-17 0 0 79 -0.63560E-05 -0.67047E-16 -0.63560E-05 -0.67047E-16 0 0 80 0.73995E-05 -0.42736E-16 0.73995E-05 -0.42736E-16 0 0 81 -0.78019E-05 -0.66531E-16 -0.78019E-05 -0.66531E-16 0 0 82 0.91334E-05 -0.53749E-16 0.91334E-05 -0.53749E-16 0 0 83 -0.87179E-05 0.39824E-16 -0.87179E-05 0.39824E-16 0 0 84 0.90802E-05 0.13513E-16 0.90802E-05 0.13513E-16 0 0 85 -0.93814E-05 -0.14745E-16 -0.93814E-05 -0.14745E-16 0 0 86 0.10196E-04 0.33131E-16 0.10196E-04 0.33131E-16 0 0 87 -0.13280E-04 -0.12602E-16 -0.13280E-04 -0.12602E-16 0 0 88 0.12676E-04 -0.32875E-16 0.12676E-04 -0.32875E-16 0 0 89 -0.14091E-04 0.15508E-16 -0.14091E-04 0.15508E-16 0 0 90 0.10534E-04 -0.12768E-16 0.10534E-04 -0.12768E-16 0 0 91 -0.10873E-04 -0.74246E-17 -0.10873E-04 -0.74246E-17 0 0 92 0.12442E-04 0.53383E-16 0.12442E-04 0.53383E-16 0 0 93 -0.14171E-04 0.36200E-16 -0.14171E-04 0.36200E-16 0 0 94 0.18909E-04 0.21958E-16 0.18909E-04 0.21958E-16 0 0 95 -0.10228E-04 0.59513E-16 -0.10228E-04 0.59513E-16 0 0 96 0.86773E-05 -0.31580E-16 0.86773E-05 -0.31580E-16 0 0 97 0.17266E-05 -0.47146E-16 0.17266E-05 -0.47146E-16 0 0 98 0.44843E-05 -0.87584E-17 0.44843E-05 -0.87584E-17 0 0 99 -0.99553E-05 -0.39320E-18 -0.99553E-05 -0.39320E-18 0 0100 0.11933E-04 -0.24178E-16 0.11933E-04 -0.24178E-16 0 0101 -0.76135E-05 -0.54688E-17 -0.76135E-05 -0.54688E-17 0 0102 -0.26765E-04 -0.46876E-17 -0.26765E-04 -0.46876E-17 0 0103 0.26110E-04 -0.10277E-16 0.26110E-04 -0.10277E-16 0 0104 -0.36993E-04 -0.88201E-17 -0.36993E-04 -0.88201E-17 0 0105 0.34491E-05 -0.10563E-16 0.34491E-05 -0.10563E-16 0 0106 0.32860E-05 0.10131E-16 0.32860E-05 0.10131E-16 0 0107 0.17996E-04 0.19082E-16 0.17996E-04 0.19082E-16 0 0108 -0.45152E-04 0.10424E-16 -0.45152E-04 0.10424E-16 0 0109 0.92174E-04 -0.30969E-17 0.92174E-04 -0.30969E-17 0 0110 0.36932E-04 0.61833E-17 0.36932E-04 0.61833E-17 0 0111 -0.59129E-04 0.22686E-16 -0.59129E-04 0.22686E-16 0 0112 0.22607E-03 0.20408E-16 0.22607E-03 0.20408E-16 0 0113 -0.24055E-03 -0.13624E-16 -0.24055E-03 -0.13624E-16 0 0114 0.32369E-03 -0.25255E-17 0.32369E-03 -0.25255E-17 0 0115 -0.24375E-03 0.25070E-17 -0.24375E-03 0.25070E-17 0 0116 0.28539E-03 0.42200E-17 0.28539E-03 0.42200E-17 0 0117 -0.57747E-03 -0.30077E-16 -0.57747E-03 -0.30077E-16 0 0118 0.62617E-03 -0.15445E-16 0.62617E-03 -0.15445E-16 0 0119 -0.74445E-03 0.10998E-16 -0.74445E-03 0.10998E-16 0 0120 0.26269E-02 0.76482E-17 0.26269E-02 0.76482E-17 0 0121 0.22545E-03 0.31861E-17 0.22545E-03 0.31861E-17 0 0122 0.33809E-02 0.15481E-16 0.33809E-02 0.15481E-16 0 0123 -0.66558E-02 -0.34772E-17 -0.66558E-02 -0.34772E-17 0 0124 0.41816E-02 0.95294E-17 0.41816E-02 0.95294E-17 0 0125 -0.16650E-02 0.16710E-16 -0.16650E-02 0.16710E-16 0 0126 -0.34205E-01 0.45149E-16 -0.34205E-01 0.45149E-16 0 0127 -0.88708E-02 0.46437E-16 -0.88708E-02 0.46437E-16 v-mean, v0,u0 (6.423641868847271E-002,-1.843983984755847E-017) (3.509385478597124E-003,-1.843983984755847E-017) (577.163144856053,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -527.982395 1875.826241 SPHERE CHARGE L= 2 : -0.000020 -0.000504 SPHERE CHARGE L= 3 : 0.008104 0.005219 SPHERE CHARGE L= 4 : 0.000317 0.000134 SPHERE CHARGE L= 4 : 0.000201 -0.000869 SPHERE CHARGE L= 5 : 0.000013 0.000017 SPHERE CHARGE L= 6 : 0.000010 0.000008 SPHERE CHARGE L= 6 : 0.000118 0.000130 SPHERE CHARGE TOTAL= -527.973653 SPHERE= 2 Fe L= 0 : -527.982395 1875.826241 SPHERE CHARGE L= 2 : -0.000020 -0.000504 SPHERE CHARGE L= 3 : 0.008104 0.005219 SPHERE CHARGE L= 4 : 0.000317 0.000134 SPHERE CHARGE L= 4 : 0.000201 -0.000869 SPHERE CHARGE L= 5 : 0.000013 0.000017 SPHERE CHARGE L= 6 : 0.000010 0.000008 SPHERE CHARGE L= 6 : 0.000118 0.000130 SPHERE CHARGE TOTAL= -527.973653 SPHERE= 3 As L= 0 : -939.357396 3388.686515 SPHERE CHARGE L= 1 : 0.000233 -0.000252 SPHERE CHARGE L= 2 : 0.000005 0.000002 SPHERE CHARGE L= 3 : 0.000196 -0.000302 SPHERE CHARGE L= 4 : 0.000105 0.000091 SPHERE CHARGE L= 4 : 0.000054 0.000034 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000050 0.000061 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -939.356745 SPHERE= 4 As L= 0 : -939.357396 3388.686515 SPHERE CHARGE L= 1 : 0.000233 -0.000252 SPHERE CHARGE L= 2 : 0.000005 0.000002 SPHERE CHARGE L= 3 : 0.000196 -0.000302 SPHERE CHARGE L= 4 : 0.000105 0.000091 SPHERE CHARGE L= 4 : 0.000054 0.000034 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000050 0.000061 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -939.356745 SPHERE= 5 O L= 0 : -38.098739 88.498830 SPHERE CHARGE L= 2 : 0.000100 0.000121 SPHERE CHARGE L= 3 : 0.004129 0.006462 SPHERE CHARGE L= 4 : 0.000225 0.000337 SPHERE CHARGE L= 4 : 0.000350 0.000535 SPHERE CHARGE L= 5 : 0.000018 0.000025 SPHERE CHARGE L= 6 : 0.000018 0.000022 SPHERE CHARGE L= 6 : 0.000053 0.000059 SPHERE CHARGE TOTAL= -38.093846 SPHERE= 6 O L= 0 : -38.098739 88.498830 SPHERE CHARGE L= 2 : 0.000100 0.000121 SPHERE CHARGE L= 3 : 0.004129 0.006462 SPHERE CHARGE L= 4 : 0.000225 0.000337 SPHERE CHARGE L= 4 : 0.000350 0.000535 SPHERE CHARGE L= 5 : 0.000018 0.000025 SPHERE CHARGE L= 6 : 0.000018 0.000022 SPHERE CHARGE L= 6 : 0.000053 0.000059 SPHERE CHARGE TOTAL= -38.093846 SPHERE= 7 La L= 0 : -3212.960552 13786.240811 SPHERE CHARGE L= 1 : 0.000057 -0.000014 SPHERE CHARGE L= 2 : -0.000003 -0.000016 SPHERE CHARGE L= 3 : -0.000034 -0.000283 SPHERE CHARGE L= 4 : -0.000015 -0.000157 SPHERE CHARGE L= 4 : -0.000027 -0.000180 SPHERE CHARGE L= 5 : -0.000001 -0.000003 SPHERE CHARGE L= 5 : 0.000003 -0.000373 SPHERE CHARGE L= 6 : 0.000003 -0.000017 SPHERE CHARGE L= 6 : 0.000003 -0.000046 SPHERE CHARGE TOTAL= -3212.960565 SPHERE= 8 La L= 0 : -3212.960552 13786.240811 SPHERE CHARGE L= 1 : 0.000057 -0.000014 SPHERE CHARGE L= 2 : -0.000003 -0.000016 SPHERE CHARGE L= 3 : -0.000034 -0.000283 SPHERE CHARGE L= 4 : -0.000015 -0.000157 SPHERE CHARGE L= 4 : -0.000027 -0.000180 SPHERE CHARGE L= 5 : -0.000001 -0.000003 SPHERE CHARGE L= 5 : 0.000003 -0.000373 SPHERE CHARGE L= 6 : 0.000003 -0.000017 SPHERE CHARGE L= 6 : 0.000003 -0.000046 SPHERE CHARGE TOTAL= -3212.960565 PLANE WAVE CONTRIBUTION TOTAL= -1.012744 2. CONSTANT TERMS (H) SPHERE 1 Fe = -16.901692 SPHERE 2 As = -40.018264 SPHERE 3 O = -0.858201 SPHERE 4 La = -86.710965 -------------------------------------------------------------------------------- TOTAL VALUE = -9582.271483 (H) :DEN : DENSITY INTEGRALS = -19164.542967 :DEN : DENSITY INTEGRALS = -19164.542967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17759 -0.22409 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65669 0.17759 -0.83428 v5,v5c,v5x -0.98354 -0.22409 -0.75945 :VZERY:v0,v0c,v0x -0.75165 0.00000 -0.75165 v5,v5c,v5x -0.75165 0.00000 -0.75165 :VZERX:v0,v0c,v0x 0.33126 0.96399 -0.63274 v5,v5c,v5x 0.33126 0.96399 -0.63274 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.7 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.1 3. PERCENT TIME XCPOT SPHERES : 2.5 54. PERCENT TIME XCPOT INTERST : 1.4 31. PERCENT TIME TOTAL ENERGY : 0.2 3. PERCENT TIME REAN0, REAN3 : 0.15 0.01 TIME REANALYSE : 0.2 3. PERCENT