-------------------------------------------------- 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 = 887 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 = 0.319786391 0.000000000 L= 2 M= 0 SPHERE MM = 0.077298351 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.565178445 L= 4 M= 0 SPHERE MM = 0.272504989 0.000000000 L= 4 M= 4 SPHERE MM = 0.306728945 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.215709195 L= 6 M= 0 SPHERE MM = -0.348689892 0.000000000 L= 6 M= 4 SPHERE MM = 0.484408985 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.565178445 L= 4 M=-4 SPHERE MM = 0.306728945 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.215709195 L= 6 M=-4 SPHERE MM = 0.484408985 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.590691089 0.000000000 L= 1 M= 0 SPHERE MM = 0.059067098 0.000000000 L= 2 M= 0 SPHERE MM = 0.035850221 0.000000000 L= 3 M= 0 SPHERE MM = -0.160844813 0.000000000 L= 4 M= 0 SPHERE MM = 0.078521398 0.000000000 L= 4 M= 4 SPHERE MM = -0.067210505 0.000000000 L= 5 M= 0 SPHERE MM = 0.018446606 0.000000000 L= 5 M= 4 SPHERE MM = 0.074909628 0.000000000 L= 6 M= 0 SPHERE MM = -0.047372461 0.000000000 L= 6 M= 4 SPHERE MM = -0.037820666 0.000000000 L= 4 M=-4 SPHERE MM = -0.067210505 0.000000000 L= 5 M=-4 SPHERE MM = 0.074909628 0.000000000 L= 6 M=-4 SPHERE MM = -0.037820666 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.250 0.250 0.634 L= 0 M= 0 SPHERE MM = -0.118177297 0.000000000 L= 2 M= 0 SPHERE MM = 0.019183284 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.187125934 L= 4 M= 0 SPHERE MM = 0.127192525 0.000000000 L= 4 M= 4 SPHERE MM = 0.098991309 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.036057856 L= 6 M= 0 SPHERE MM = -0.125626356 0.000000000 L= 6 M= 4 SPHERE MM = 0.204810616 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.187125934 L= 4 M=-4 SPHERE MM = 0.098991309 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.036057856 L= 6 M=-4 SPHERE MM = 0.204810616 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.750 0.750 0.366 L= 0 M= 0 SPHERE MM = 1.003244419 0.000000000 L= 1 M= 0 SPHERE MM = -0.014955885 0.000000000 L= 2 M= 0 SPHERE MM = 0.001198111 0.000000000 L= 3 M= 0 SPHERE MM = -0.011709477 0.000000000 L= 4 M= 0 SPHERE MM = 0.290167418 0.000000000 L= 4 M= 4 SPHERE MM = -0.166240118 0.000000000 L= 5 M= 0 SPHERE MM = 0.021265218 0.000000000 L= 5 M= 4 SPHERE MM = 0.671341401 0.000000000 L= 6 M= 0 SPHERE MM = -0.454796331 0.000000000 L= 6 M= 4 SPHERE MM = -0.564565374 0.000000000 L= 4 M=-4 SPHERE MM = -0.166240118 0.000000000 L= 5 M=-4 SPHERE MM = 0.671341401 0.000000000 L= 6 M=-4 SPHERE MM = -0.564565374 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.753662671 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.094620469 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.555814736 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.272008875 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.269039399 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.211538152 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.341093403 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.474347916 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.555814736 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.269039399 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.211538152 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.474347916 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.250 0.634 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.935889438 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.052607889 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.035756467 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.157080084 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.077362222 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.065785560 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.018055552 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.072732764 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.046623735 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.037458833 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.065785560 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.072732764 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.037458833 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.001053146 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.017171653 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.181634634 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.123269052 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.095635277 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.034984062 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.124810936 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.203432424 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.181634634 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.095635277 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.034984062 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.203432424 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.149 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.643209000 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.003235796 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.001269262 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.010054542 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.300335940 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.174205087 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.019967534 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.644520172 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.449253026 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.559802616 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.174205087 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.644520172 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.559802616 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.073449062 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.017322118 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009363708 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000496115 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.037689546 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.004171044 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.007596489 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010061069 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009363708 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.037689546 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.004171044 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010061069 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.250 0.634 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.526580527 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.006459209 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000093754 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.003764729 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001159177 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001424945 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000391054 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002176864 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000748726 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000361833 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001424945 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002176864 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000361833 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.882875850 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002011630 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.005491301 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003923473 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.003356032 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001073794 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000815420 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001378192 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.005491301 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.003356032 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001073794 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001378192 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.149 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.646453419 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.011720089 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000071151 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.001654935 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.010168522 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.007964969 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.001297684 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.026821229 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005543305 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.004762758 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.007964969 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.026821229 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.004762758 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 = 0.51487E+00 :EFG001: EFG = 1.63312 *10**21 V / m**2 V20 TOT/SRF= 1.41433 -0.07403 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 -0.81656 0.00000 0.00000 -0.81656 0.00000 0.00000 0.00000 -0.81656 0.00000 0.00000 -0.81656 0.00000 0.00000 0.00000 1.63312 0.00000 0.00000 1.63312 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 = 0.33858E+00 :EFG002: EFG = -0.46613 *10**21 V / m**2 V20 TOT/SRF= -0.40368 -0.05033 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 0.23307 0.00000 0.00000 0.23307 0.00000 0.00000 0.00000 0.23307 0.00000 0.00000 0.23307 0.00000 0.00000 0.00000 -0.46613 0.00000 0.00000 -0.46613 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 = 0.66630E+00 :EFG003: EFG = 1.22627 *10**21 V / m**2 V20 TOT/SRF= 1.06198 -0.05375 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 -0.61313 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 1.22627 0.00000 0.00000 1.22627 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 = 0.10429E+00 :EFG004: EFG = 1.12289 *10**21 V / m**2 V20 TOT/SRF= 0.97245 0.00538 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 -0.56144 0.00000 0.00000 -0.56144 0.00000 0.00000 0.00000 -0.56144 0.00000 0.00000 -0.56144 0.00000 0.00000 0.00000 1.12289 0.00000 0.00000 1.12289 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 -0.68046 -0.68042 -0.00005 4 -0.68701 -0.68704 0.00003 6 -0.69785 -0.69746 -0.00038 8 -0.70836 -0.70711 -0.00125 10 -0.71338 -0.71161 -0.00178 12 -0.71030 -0.70886 -0.00145 14 -0.70072 -0.70014 -0.00058 16 -0.68946 -0.68945 -0.00001 18 -0.68153 -0.68152 -0.00001 20 -0.67982 -0.67974 -0.00007 22 -0.68484 -0.68487 0.00004 24 -0.69495 -0.69474 -0.00022 26 -0.70607 -0.70504 -0.00103 28 -0.71286 -0.71114 -0.00172 30 -0.71182 -0.71021 -0.00161 32 -0.70349 -0.70269 -0.00080 34 -0.69213 -0.69204 -0.00009 36 -0.68300 -0.68302 0.00002 38 -0.66131 -0.66287 0.00156 40 -0.67315 -0.67790 0.00475 42 -0.71293 -0.71806 0.00513 44 -0.76963 -0.76798 -0.00165 46 -0.81044 -0.80481 -0.00563 48 -0.81537 -0.80943 -0.00594 50 -0.78247 -0.77934 -0.00313 52 -0.72672 -0.73045 0.00373 54 -0.68032 -0.68600 0.00568 56 -0.66200 -0.66383 0.00183 58 -0.66780 -0.67142 0.00362 60 -0.70035 -0.70633 0.00597 62 -0.75569 -0.75579 0.00010 64 -0.80318 -0.79808 -0.00510 66 -0.81787 -0.81179 -0.00608 68 -0.79377 -0.78949 -0.00428 70 -0.74118 -0.74315 0.00197 72 -0.68941 -0.69555 0.00614 74 -0.66413 -0.66670 0.00257 76 -0.65536 -0.64917 -0.00619 78 -0.69158 -0.69855 0.00696 80 -0.78728 -0.78641 -0.00086 82 -0.88051 -0.87842 -0.00210 84 -0.92177 -0.92463 0.00287 86 -0.89665 -0.89608 -0.00057 88 -0.81372 -0.81093 -0.00279 90 -0.71101 -0.71778 0.00677 92 -0.65944 -0.65703 -0.00241 94 -0.65325 -0.64444 -0.00880 96 -0.67672 -0.68185 0.00513 98 -0.76034 -0.76226 0.00192 100 -0.86101 -0.85778 -0.00323 102 -0.91750 -0.91969 0.00219 104 -0.90906 -0.91003 0.00097 106 -0.83856 -0.83500 -0.00356 108 -0.73438 -0.73918 0.00480 110 -0.66626 -0.66796 0.00170 112 -0.66069 -0.64896 -0.01173 114 -0.67156 -0.67297 0.00141 116 -0.74767 -0.74859 0.00093 118 -0.86872 -0.86253 -0.00619 120 -0.95265 -0.95847 0.00582 122 -0.96290 -0.97116 0.00826 124 -0.89511 -0.89113 -0.00398 126 -0.77793 -0.77496 -0.00298 128 -0.68202 -0.68693 0.00491 130 -0.66107 -0.65042 -0.01065 132 -0.66554 -0.66231 -0.00323 134 -0.72043 -0.72488 0.00446 136 -0.83980 -0.83287 -0.00693 138 -0.93764 -0.94026 0.00262 140 -0.96810 -0.97768 0.00958 142 -0.91828 -0.91744 -0.00084 144 -0.80917 -0.80334 -0.00584 146 -0.69820 -0.70426 0.00606 148 -0.66244 -0.65484 -0.00760 150 -0.71049 -0.71369 0.00321 152 -0.72619 -0.73436 0.00817 154 -0.80033 -0.79645 -0.00388 156 -0.88921 -0.88501 -0.00420 158 -0.93290 -0.93612 0.00322 160 -0.90605 -0.90409 -0.00196 162 -0.82399 -0.81808 -0.00591 164 -0.73919 -0.74555 0.00636 166 -0.71108 -0.71610 0.00502 168 -0.71047 -0.71243 0.00196 170 -0.71775 -0.72597 0.00823 172 -0.77745 -0.77679 -0.00066 174 -0.86938 -0.86350 -0.00588 176 -0.92829 -0.93048 0.00219 178 -0.91923 -0.91956 0.00033 180 -0.84734 -0.84079 -0.00655 182 -0.75661 -0.75971 0.00310 184 -0.71311 -0.72004 0.00692 186 -0.82958 -0.82608 -0.00350 188 -0.81058 -0.80778 -0.00280 190 -0.77970 -0.78177 0.00208 192 -0.78887 -0.78911 0.00025 194 -0.82167 -0.81821 -0.00346 196 -0.82666 -0.82313 -0.00353 198 -0.79729 -0.79611 -0.00118 200 -0.77718 -0.77980 0.00262 202 -0.80177 -0.79995 -0.00182 204 -0.82827 -0.82475 -0.00352 206 -0.81839 -0.81505 -0.00334 208 -0.78522 -0.78616 0.00095 210 -0.78212 -0.78369 0.00157 212 -0.81466 -0.81154 -0.00312 214 -0.82925 -0.82574 -0.00351 216 -0.80625 -0.80388 -0.00237 218 -0.77803 -0.78046 0.00244 220 -0.79294 -0.79246 -0.00048 222 -0.82445 -0.82093 -0.00352 224 -0.92430 -0.92564 0.00134 226 -0.85858 -0.85222 -0.00636 228 -0.76669 -0.76790 0.00122 230 -0.71503 -0.72273 0.00770 232 -0.71050 -0.71213 0.00163 234 -0.71185 -0.71785 0.00600 236 -0.74739 -0.75225 0.00486 238 -0.83577 -0.82936 -0.00641 240 -0.91313 -0.91234 -0.00079 242 -0.93116 -0.93399 0.00282 244 -0.87963 -0.87449 -0.00514 246 -0.78872 -0.78633 -0.00239 248 -0.72143 -0.72984 0.00841 250 -0.71044 -0.71294 0.00249 252 -0.71066 -0.71473 0.00406 254 -0.73210 -0.73959 0.00749 256 -0.81214 -0.80707 -0.00507 258 -0.89805 -0.89493 -0.00312 260 -0.96875 -0.97850 0.00975 262 -0.92847 -0.92936 0.00089 264 -0.82464 -0.81802 -0.00662 266 -0.70859 -0.71417 0.00557 268 -0.66371 -0.65818 -0.00552 270 -0.66160 -0.65225 -0.00934 272 -0.68934 -0.69517 0.00583 274 -0.79354 -0.78894 -0.00460 276 -0.90713 -0.90465 -0.00249 278 -0.96614 -0.97522 0.00908 280 -0.94571 -0.95000 0.00429 282 -0.85453 -0.84776 -0.00677 284 -0.73353 -0.73638 0.00284 286 -0.66809 -0.66723 -0.00086 288 -0.66078 -0.64932 -0.01146 290 -0.67614 -0.67953 0.00339 292 -0.76256 -0.76148 -0.00108 294 -0.88227 -0.87704 -0.00524 296 -0.95839 -0.96555 0.00716 298 -0.91379 -0.91543 0.00164 300 -0.85012 -0.84661 -0.00351 302 -0.74714 -0.75054 0.00341 304 -0.67098 -0.67454 0.00356 306 -0.65275 -0.64326 -0.00949 308 -0.66245 -0.66211 -0.00034 310 -0.72228 -0.72824 0.00596 312 -0.82640 -0.82307 -0.00332 314 -0.90334 -0.90356 0.00022 316 -0.92016 -0.92277 0.00261 318 -0.87116 -0.86842 -0.00274 320 -0.77379 -0.77424 0.00046 322 -0.68357 -0.68986 0.00629 324 -0.65410 -0.64642 -0.00768 326 -0.65711 -0.65271 -0.00440 328 -0.70075 -0.70787 0.00712 330 -0.80064 -0.79867 -0.00196 332 -0.88902 -0.88767 -0.00136 334 -0.81818 -0.81209 -0.00610 336 -0.79873 -0.79400 -0.00473 338 -0.74847 -0.74950 0.00103 340 -0.69466 -0.70080 0.00614 342 -0.66576 -0.66883 0.00307 344 -0.66288 -0.66503 0.00214 346 -0.68463 -0.69061 0.00598 348 -0.73391 -0.73678 0.00288 350 -0.78834 -0.78459 -0.00375 352 -0.81693 -0.81090 -0.00603 354 -0.80709 -0.80169 -0.00540 356 -0.76277 -0.76196 -0.00080 358 -0.70646 -0.71209 0.00563 360 -0.67025 -0.67445 0.00420 362 -0.66148 -0.66311 0.00163 364 -0.67650 -0.68176 0.00526 366 -0.71970 -0.72419 0.00449 368 -0.77622 -0.77379 -0.00243 370 -0.81321 -0.80739 -0.00581 372 -0.71240 -0.71073 -0.00167 374 -0.70481 -0.70389 -0.00092 376 -0.69353 -0.69338 -0.00015 378 -0.68387 -0.68390 0.00003 380 -0.67965 -0.67957 -0.00008 382 -0.68222 -0.68222 0.00000 384 -0.69077 -0.69073 -0.00005 386 -0.70213 -0.70144 -0.00069 388 -0.71112 -0.70958 -0.00153 390 -0.71319 -0.71143 -0.00175 392 -0.70726 -0.70611 -0.00114 394 -0.69640 -0.69610 -0.00030 396 -0.68588 -0.68592 0.00004 398 -0.68009 -0.68002 -0.00006 400 -0.68095 -0.68091 -0.00003 402 -0.68820 -0.68822 0.00002 404 -0.69929 -0.69881 -0.00048 406 -0.70938 -0.70803 -0.00135 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.46824E-02 ATOM 1 LARGEST SIGMA AT R(780)= 2.251 and MAX DIFF: 0.47055E-02 0.11730E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.88028 -0.88032 0.00004 4 -0.88011 -0.88016 0.00005 6 -0.88004 -0.88010 0.00005 8 -0.88018 -0.88023 0.00005 10 -0.88031 -0.88035 0.00004 12 -0.88023 -0.88027 0.00004 14 -0.88006 -0.88012 0.00005 16 -0.88008 -0.88013 0.00005 18 -0.88025 -0.88029 0.00004 20 -0.88031 -0.88035 0.00004 22 -0.88016 -0.88021 0.00005 24 -0.88004 -0.88009 0.00006 26 -0.88014 -0.88018 0.00005 28 -0.88030 -0.88034 0.00004 30 -0.88027 -0.88031 0.00004 32 -0.88009 -0.88015 0.00005 34 -0.88005 -0.88010 0.00005 36 -0.88020 -0.88025 0.00005 38 -0.91292 -0.91268 -0.00024 40 -0.91055 -0.91044 -0.00011 42 -0.90720 -0.90727 0.00007 44 -0.90814 -0.90816 0.00002 46 -0.91190 -0.91172 -0.00018 48 -0.91254 -0.91232 -0.00022 50 -0.90904 -0.90902 -0.00003 52 -0.90694 -0.90702 0.00008 54 -0.90954 -0.90949 -0.00005 56 -0.91275 -0.91252 -0.00023 58 -0.91149 -0.91133 -0.00016 60 -0.90776 -0.90780 0.00004 62 -0.90744 -0.90750 0.00006 64 -0.91104 -0.91090 -0.00013 66 -0.91287 -0.91264 -0.00024 68 -0.91005 -0.90997 -0.00008 70 -0.90703 -0.90711 0.00008 72 -0.90857 -0.90857 0.00000 74 -0.91225 -0.91205 -0.00020 76 -0.95205 -0.95180 -0.00025 78 -0.93808 -0.93836 0.00028 80 -0.93222 -0.93270 0.00049 82 -0.94368 -0.94375 0.00007 84 -0.95441 -0.95407 -0.00034 86 -0.94744 -0.94737 -0.00007 88 -0.93379 -0.93423 0.00043 90 -0.93500 -0.93539 0.00039 92 -0.94916 -0.94902 -0.00014 94 -0.95392 -0.95360 -0.00032 96 -0.94176 -0.94190 0.00014 98 -0.93189 -0.93239 0.00050 100 -0.93987 -0.94009 0.00021 102 -0.95313 -0.95284 -0.00029 104 -0.95072 -0.95052 -0.00020 106 -0.93644 -0.93678 0.00034 108 -0.93286 -0.93332 0.00047 110 -0.94560 -0.94559 0.00000 112 -0.97666 -0.97645 -0.00021 114 -0.96130 -0.96124 -0.00006 116 -0.93953 -0.93961 0.00008 118 -0.94563 -0.94571 0.00008 120 -0.97007 -0.96991 -0.00016 122 -0.97420 -0.97400 -0.00019 124 -0.95149 -0.95153 0.00004 126 -0.93789 -0.93797 0.00008 128 -0.95472 -0.95473 0.00001 130 -0.97555 -0.97535 -0.00020 132 -0.96741 -0.96728 -0.00013 134 -0.94317 -0.94326 0.00009 136 -0.94112 -0.94120 0.00009 138 -0.96446 -0.96436 -0.00010 140 -0.97638 -0.97617 -0.00021 142 -0.95802 -0.95799 -0.00003 144 -0.93844 -0.93852 0.00008 146 -0.94843 -0.94850 0.00006 148 -0.97235 -0.97217 -0.00018 150 -0.95704 -0.95719 0.00015 152 -0.93311 -0.93305 -0.00007 154 -0.92338 -0.92287 -0.00050 156 -0.94261 -0.94273 0.00013 158 -0.96114 -0.96127 0.00013 160 -0.94906 -0.94923 0.00016 162 -0.92597 -0.92561 -0.00036 164 -0.92796 -0.92770 -0.00026 166 -0.95204 -0.95220 0.00017 168 -0.96030 -0.96043 0.00013 170 -0.93932 -0.93940 0.00008 172 -0.92284 -0.92231 -0.00054 174 -0.93612 -0.93614 0.00002 176 -0.95892 -0.95906 0.00014 178 -0.95473 -0.95489 0.00016 180 -0.93037 -0.93021 -0.00016 182 -0.92442 -0.92398 -0.00044 184 -0.94589 -0.94604 0.00015 186 -0.92284 -0.92303 0.00019 188 -0.91279 -0.91306 0.00027 190 -0.89898 -0.89888 -0.00010 192 -0.90281 -0.90288 0.00007 194 -0.91849 -0.91875 0.00025 196 -0.92121 -0.92143 0.00022 198 -0.90652 -0.90670 0.00018 200 -0.89796 -0.89781 -0.00016 202 -0.90857 -0.90879 0.00022 204 -0.92211 -0.92231 0.00020 206 -0.91676 -0.91702 0.00027 208 -0.90127 -0.90127 0.00001 210 -0.89998 -0.89993 -0.00005 212 -0.91484 -0.91511 0.00027 214 -0.92266 -0.92285 0.00019 216 -0.91068 -0.91093 0.00025 218 -0.89831 -0.89817 -0.00014 220 -0.90458 -0.90471 0.00013 222 -0.91999 -0.92023 0.00024 224 -0.88932 -0.88878 -0.00054 226 -0.88164 -0.88173 0.00009 228 -0.87842 -0.87876 0.00034 230 -0.88471 -0.88456 -0.00015 232 -0.89062 -0.88997 -0.00066 234 -0.88678 -0.88645 -0.00033 236 -0.87929 -0.87956 0.00027 238 -0.87995 -0.88017 0.00022 240 -0.88773 -0.88732 -0.00041 242 -0.89035 -0.88972 -0.00063 244 -0.88365 -0.88358 -0.00007 246 -0.87825 -0.87860 0.00035 248 -0.88262 -0.88263 0.00001 250 -0.88992 -0.88932 -0.00059 252 -0.88858 -0.88810 -0.00048 254 -0.88074 -0.88090 0.00016 256 -0.87877 -0.87908 0.00031 258 -0.88576 -0.88552 -0.00024 260 -0.87656 -0.87666 0.00010 262 -0.87452 -0.87458 0.00006 264 -0.87161 -0.87162 0.00001 266 -0.87243 -0.87246 0.00002 268 -0.87568 -0.87577 0.00008 270 -0.87623 -0.87633 0.00010 272 -0.87322 -0.87325 0.00004 274 -0.87139 -0.87139 0.00001 276 -0.87365 -0.87369 0.00004 278 -0.87641 -0.87651 0.00010 280 -0.87533 -0.87541 0.00008 282 -0.87210 -0.87212 0.00002 284 -0.87182 -0.87184 0.00001 286 -0.87494 -0.87501 0.00007 288 -0.87652 -0.87663 0.00010 290 -0.87408 -0.87414 0.00005 292 -0.87146 -0.87147 0.00001 294 -0.87281 -0.87284 0.00003 296 -0.87599 -0.87608 0.00009 298 -0.87602 -0.87668 0.00066 300 -0.87519 -0.87498 -0.00021 302 -0.87484 -0.87427 -0.00058 304 -0.87552 -0.87566 0.00014 306 -0.87615 -0.87696 0.00081 308 -0.87575 -0.87612 0.00037 310 -0.87494 -0.87446 -0.00048 312 -0.87501 -0.87461 -0.00040 314 -0.87585 -0.87633 0.00048 316 -0.87613 -0.87691 0.00078 318 -0.87541 -0.87543 0.00002 320 -0.87482 -0.87423 -0.00060 322 -0.87530 -0.87520 -0.00010 324 -0.87608 -0.87681 0.00073 326 -0.87594 -0.87652 0.00058 328 -0.87510 -0.87478 -0.00031 330 -0.87488 -0.87434 -0.00054 332 -0.87564 -0.87589 0.00026 334 -0.88156 -0.88167 0.00011 336 -0.88151 -0.88135 -0.00017 338 -0.88145 -0.88088 -0.00056 340 -0.88147 -0.88101 -0.00045 342 -0.88154 -0.88153 -0.00001 344 -0.88155 -0.88162 0.00007 346 -0.88148 -0.88114 -0.00034 348 -0.88144 -0.88085 -0.00059 350 -0.88149 -0.88121 -0.00029 352 -0.88155 -0.88165 0.00009 354 -0.88153 -0.88147 -0.00006 356 -0.88146 -0.88096 -0.00050 358 -0.88145 -0.88092 -0.00053 360 -0.88152 -0.88141 -0.00011 362 -0.88156 -0.88166 0.00011 364 -0.88150 -0.88128 -0.00023 366 -0.88144 -0.88086 -0.00058 368 -0.88147 -0.88107 -0.00040 370 -0.88154 -0.88158 0.00003 372 -0.88570 -0.88596 0.00026 374 -0.88570 -0.88593 0.00023 376 -0.88570 -0.88592 0.00022 378 -0.88570 -0.88594 0.00024 380 -0.88570 -0.88596 0.00026 382 -0.88570 -0.88595 0.00025 384 -0.88570 -0.88592 0.00022 386 -0.88570 -0.88592 0.00022 388 -0.88570 -0.88595 0.00025 390 -0.88570 -0.88596 0.00026 392 -0.88570 -0.88594 0.00024 394 -0.88570 -0.88592 0.00022 396 -0.88570 -0.88593 0.00023 398 -0.88570 -0.88596 0.00026 400 -0.88570 -0.88595 0.00025 402 -0.88570 -0.88593 0.00023 404 -0.88570 -0.88592 0.00022 406 -0.88570 -0.88594 0.00024 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.28188E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.020 and MAX DIFF: 0.28188E-03 0.81934E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71833 -0.71411 -0.00422 4 -0.72034 -0.71710 -0.00325 6 -0.72310 -0.72227 -0.00083 8 -0.72511 -0.72757 0.00245 10 -0.72588 -0.73019 0.00431 12 -0.72542 -0.72857 0.00315 14 -0.72371 -0.72369 -0.00002 16 -0.72103 -0.71824 -0.00279 18 -0.71867 -0.71459 -0.00408 20 -0.71811 -0.71382 -0.00429 22 -0.71970 -0.71610 -0.00361 24 -0.72244 -0.72086 -0.00157 26 -0.72472 -0.72639 0.00166 28 -0.72581 -0.72991 0.00411 30 -0.72565 -0.72936 0.00371 32 -0.72426 -0.72508 0.00083 34 -0.72174 -0.71951 -0.00223 36 -0.71914 -0.71526 -0.00388 38 -0.70872 -0.70235 -0.00637 40 -0.71161 -0.70509 -0.00652 42 -0.72429 -0.71911 -0.00518 44 -0.74255 -0.74815 0.00559 46 -0.76427 -0.77650 0.01224 48 -0.76804 -0.78044 0.01239 50 -0.74788 -0.75632 0.00843 52 -0.72867 -0.72521 -0.00346 54 -0.71370 -0.70717 -0.00654 56 -0.70887 -0.70248 -0.00639 58 -0.71021 -0.70373 -0.00648 60 -0.72017 -0.71408 -0.00609 62 -0.73768 -0.73999 0.00231 64 -0.75923 -0.77093 0.01169 66 -0.77007 -0.78247 0.01240 68 -0.75357 -0.76406 0.01048 70 -0.73312 -0.73224 -0.00088 72 -0.71657 -0.71012 -0.00645 74 -0.70934 -0.70291 -0.00643 76 -0.70107 -0.70633 0.00526 78 -0.71204 -0.70731 -0.00473 80 -0.74414 -0.74619 0.00205 82 -0.82369 -0.82145 -0.00225 84 -0.87755 -0.86895 -0.00860 86 -0.84469 -0.83893 -0.00576 88 -0.75852 -0.76335 0.00483 90 -0.71698 -0.71230 -0.00468 92 -0.70408 -0.70519 0.00111 94 -0.69857 -0.70728 0.00871 96 -0.70903 -0.70493 -0.00410 98 -0.73318 -0.73170 -0.00148 100 -0.80024 -0.80215 0.00191 102 -0.87209 -0.86361 -0.00848 104 -0.86110 -0.85334 -0.00776 106 -0.77753 -0.78236 0.00484 108 -0.72417 -0.72036 -0.00382 110 -0.70673 -0.70447 -0.00225 112 -0.69171 -0.71055 0.01885 114 -0.70454 -0.70257 -0.00197 116 -0.72024 -0.71640 -0.00385 118 -0.78737 -0.79455 0.00718 120 -0.89446 -0.88860 -0.00586 122 -0.90588 -0.90236 -0.00352 124 -0.81964 -0.82052 0.00088 126 -0.72980 -0.72996 0.00016 128 -0.70606 -0.70140 -0.00467 130 -0.69321 -0.70981 0.01660 132 -0.70143 -0.70507 0.00363 134 -0.71252 -0.70742 -0.00509 136 -0.76031 -0.76988 0.00957 138 -0.87624 -0.86933 -0.00691 140 -0.91133 -0.90953 -0.00180 142 -0.85080 -0.84606 -0.00475 144 -0.74186 -0.74799 0.00613 146 -0.70792 -0.70267 -0.00525 148 -0.69704 -0.70778 0.01074 150 -0.71026 -0.70502 -0.00524 152 -0.70896 -0.69945 -0.00951 154 -0.72525 -0.73069 0.00545 156 -0.79408 -0.80169 0.00762 158 -0.85392 -0.84811 -0.00581 160 -0.81698 -0.81869 0.00171 162 -0.73332 -0.74641 0.01309 164 -0.71202 -0.70238 -0.00964 166 -0.70966 -0.70269 -0.00696 168 -0.71041 -0.70671 -0.00370 170 -0.70804 -0.69906 -0.00898 172 -0.72069 -0.71789 -0.00280 174 -0.76966 -0.78309 0.01343 176 -0.84773 -0.84286 -0.00487 178 -0.83532 -0.83278 -0.00253 180 -0.74818 -0.76423 0.01605 182 -0.71641 -0.70843 -0.00798 184 -0.70867 -0.70043 -0.00824 186 -0.74541 -0.75047 0.00506 188 -0.73300 -0.73535 0.00235 190 -0.71701 -0.71387 -0.00314 192 -0.72122 -0.71993 -0.00129 194 -0.74001 -0.74397 0.00396 196 -0.74338 -0.74804 0.00466 198 -0.72549 -0.72571 0.00022 200 -0.71593 -0.71224 -0.00369 202 -0.72791 -0.72889 0.00097 204 -0.74450 -0.74938 0.00488 206 -0.73787 -0.74136 0.00349 208 -0.71949 -0.71749 -0.00200 210 -0.71808 -0.71545 -0.00263 212 -0.73551 -0.73846 0.00296 214 -0.74518 -0.75020 0.00502 216 -0.73045 -0.73213 0.00169 218 -0.71629 -0.71279 -0.00350 220 -0.72324 -0.72270 -0.00054 222 -0.74187 -0.74622 0.00435 224 -0.84230 -0.83838 -0.00391 226 -0.75827 -0.77361 0.01534 228 -0.71861 -0.71273 -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 -0.70499 -0.00916 238 -0.73981 -0.75512 0.01531 240 -0.82684 -0.82618 -0.00066 242 -0.85160 -0.84612 -0.00548 244 -0.78180 -0.79251 0.01071 246 -0.72278 -0.72389 0.00111 248 -0.70824 -0.69898 -0.00926 250 -0.71038 -0.70598 -0.00440 252 -0.71002 -0.70389 -0.00613 254 -0.71024 -0.70055 -0.00968 256 -0.72859 -0.73823 0.00964 258 -0.80596 -0.81048 0.00452 260 -0.91199 -0.91044 -0.00155 262 -0.86440 -0.85809 -0.00631 264 -0.75003 -0.75851 0.00848 266 -0.70979 -0.70456 -0.00523 268 -0.69930 -0.70646 0.00716 270 -0.69492 -0.70893 0.01401 272 -0.70678 -0.70166 -0.00512 274 -0.73531 -0.73844 0.00313 276 -0.83572 -0.83345 -0.00227 278 -0.90930 -0.90682 -0.00248 280 -0.88625 -0.87957 -0.00668 282 -0.77285 -0.78195 0.00911 284 -0.71606 -0.71135 -0.00471 286 -0.70322 -0.70373 0.00050 288 -0.69209 -0.71037 0.01827 290 -0.70543 -0.70175 -0.00368 292 -0.72485 -0.72260 -0.00225 294 -0.80324 -0.80747 0.00424 296 -0.90096 -0.89625 -0.00472 298 -0.86729 -0.85905 -0.00824 300 -0.78858 -0.79224 0.00366 302 -0.72847 -0.72562 -0.00285 304 -0.70787 -0.70451 -0.00337 306 -0.69785 -0.70756 0.00970 308 -0.70547 -0.70473 -0.00074 310 -0.72032 -0.71592 -0.00439 312 -0.76744 -0.77269 0.00525 314 -0.85354 -0.84659 -0.00695 316 -0.87551 -0.86693 -0.00858 318 -0.81209 -0.81194 -0.00015 320 -0.73835 -0.73857 0.00023 322 -0.71036 -0.70583 -0.00453 324 -0.69968 -0.70686 0.00718 326 -0.70258 -0.70575 0.00317 328 -0.71422 -0.70944 -0.00478 330 -0.75080 -0.75448 0.00369 332 -0.83466 -0.83050 -0.00417 334 -0.77033 -0.78273 0.01240 336 -0.75644 -0.76763 0.01119 338 -0.73538 -0.73604 0.00067 340 -0.71828 -0.71196 -0.00632 342 -0.70972 -0.70326 -0.00646 344 -0.70906 -0.70265 -0.00641 346 -0.71503 -0.70852 -0.00651 348 -0.73089 -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 -0.74404 0.00398 358 -0.72218 -0.71646 -0.00572 360 -0.71084 -0.70433 -0.00650 362 -0.70876 -0.70238 -0.00638 364 -0.71256 -0.70603 -0.00653 366 -0.72646 -0.72203 -0.00443 368 -0.74516 -0.75226 0.00710 370 -0.76635 -0.77869 0.01235 372 -0.72574 -0.72967 0.00393 374 -0.72450 -0.72575 0.00125 376 -0.72209 -0.72018 -0.00191 378 -0.71941 -0.71565 -0.00376 380 -0.71806 -0.71375 -0.00431 382 -0.71889 -0.71490 -0.00399 384 -0.72139 -0.71886 -0.00252 386 -0.72399 -0.72440 0.00040 388 -0.72555 -0.72900 0.00345 390 -0.72585 -0.73009 0.00423 392 -0.72493 -0.72700 0.00207 394 -0.72277 -0.72156 -0.00121 396 -0.72002 -0.71658 -0.00344 398 -0.71820 -0.71394 -0.00426 400 -0.71849 -0.71433 -0.00416 402 -0.72068 -0.71765 -0.00303 404 -0.72341 -0.72299 -0.00043 406 -0.72528 -0.72809 0.00282 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.67483E-02 ATOM 3 LARGEST SIGMA AT R(780)= 2.054 and MAX DIFF: 0.68791E-02 0.18848E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.75300 -0.75193 -0.00107 4 -0.75211 -0.75130 -0.00081 6 -0.75172 -0.75103 -0.00070 8 -0.75247 -0.75155 -0.00092 10 -0.75315 -0.75204 -0.00111 12 -0.75271 -0.75172 -0.00099 14 -0.75183 -0.75110 -0.00073 16 -0.75191 -0.75116 -0.00075 18 -0.75282 -0.75180 -0.00102 20 -0.75312 -0.75202 -0.00110 22 -0.75235 -0.75146 -0.00088 24 -0.75170 -0.75101 -0.00069 26 -0.75222 -0.75138 -0.00085 28 -0.75307 -0.75198 -0.00109 30 -0.75292 -0.75187 -0.00105 32 -0.75200 -0.75122 -0.00078 34 -0.75177 -0.75106 -0.00071 36 -0.75259 -0.75164 -0.00095 38 -0.77307 -0.77811 0.00504 40 -0.76891 -0.76948 0.00057 42 -0.76201 -0.75722 -0.00479 44 -0.76416 -0.76068 -0.00348 46 -0.77130 -0.77440 0.00310 48 -0.77241 -0.77672 0.00431 50 -0.76604 -0.76398 -0.00206 52 -0.76139 -0.75629 -0.00510 54 -0.76702 -0.76579 -0.00123 56 -0.77277 -0.77748 0.00471 58 -0.77058 -0.77291 0.00232 60 -0.76332 -0.75929 -0.00403 62 -0.76259 -0.75812 -0.00447 64 -0.76978 -0.77125 0.00147 66 -0.77299 -0.77795 0.00496 68 -0.76798 -0.76764 -0.00034 70 -0.76160 -0.75660 -0.00500 72 -0.76508 -0.76226 -0.00282 74 -0.77191 -0.77568 0.00377 76 -0.82267 -0.82581 0.00314 78 -0.77327 -0.77735 0.00408 80 -0.75910 -0.75694 -0.00216 82 -0.79038 -0.79679 0.00641 84 -0.83284 -0.83400 0.00116 86 -0.80401 -0.80982 0.00581 88 -0.76264 -0.76243 -0.00022 90 -0.76546 -0.76663 0.00117 92 -0.81077 -0.81580 0.00503 94 -0.83072 -0.83231 0.00160 96 -0.78404 -0.79010 0.00606 98 -0.75838 -0.75580 -0.00258 100 -0.77830 -0.78356 0.00526 102 -0.82728 -0.82956 0.00228 104 -0.81708 -0.82118 0.00410 106 -0.76899 -0.77166 0.00266 108 -0.76052 -0.75916 -0.00136 110 -0.79712 -0.80343 0.00631 112 -0.88471 -0.86849 -0.01621 114 -0.82065 -0.82080 0.00015 116 -0.75653 -0.75301 -0.00352 118 -0.77021 -0.77214 0.00193 120 -0.85669 -0.84799 -0.00870 122 -0.87425 -0.86082 -0.01343 124 -0.78619 -0.79037 0.00418 126 -0.75295 -0.74786 -0.00509 128 -0.79655 -0.80039 0.00384 130 -0.88001 -0.86504 -0.01497 132 -0.84550 -0.83975 -0.00575 134 -0.76447 -0.76444 -0.00002 136 -0.75996 -0.75800 -0.00195 138 -0.83329 -0.83060 -0.00270 140 -0.88353 -0.86762 -0.01590 142 -0.80820 -0.81063 0.00243 144 -0.75417 -0.74959 -0.00458 146 -0.77740 -0.78086 0.00346 148 -0.86639 -0.85508 -0.01131 150 -0.81726 -0.82492 0.00766 152 -0.76858 -0.77058 0.00201 154 -0.75137 -0.74768 -0.00368 156 -0.78294 -0.79238 0.00944 158 -0.82961 -0.83410 0.00449 160 -0.79628 -0.80699 0.01072 162 -0.75734 -0.75384 -0.00349 164 -0.76101 -0.75856 -0.00245 166 -0.80357 -0.81369 0.01013 168 -0.82700 -0.83221 0.00522 170 -0.77742 -0.78488 0.00746 172 -0.74992 -0.74642 -0.00351 174 -0.77270 -0.77754 0.00484 176 -0.82280 -0.82912 0.00632 178 -0.81071 -0.81973 0.00902 180 -0.76475 -0.76419 -0.00056 182 -0.75398 -0.75018 -0.00380 184 -0.78929 -0.79982 0.01053 186 -0.78238 -0.77912 -0.00326 188 -0.77568 -0.77354 -0.00213 190 -0.76552 -0.76561 0.00009 192 -0.76900 -0.76785 -0.00115 194 -0.77929 -0.77672 -0.00257 196 -0.78117 -0.77822 -0.00295 198 -0.77172 -0.76998 -0.00174 200 -0.76443 -0.76501 0.00058 202 -0.77306 -0.77115 -0.00191 204 -0.78183 -0.77872 -0.00312 206 -0.77815 -0.77576 -0.00239 208 -0.76770 -0.76695 -0.00075 210 -0.76651 -0.76620 -0.00031 212 -0.77694 -0.77469 -0.00225 214 -0.78224 -0.77902 -0.00323 216 -0.77438 -0.77235 -0.00203 218 -0.76481 -0.76521 0.00041 220 -0.77036 -0.76887 -0.00149 222 -0.78031 -0.77755 -0.00276 224 -0.77350 -0.77186 -0.00164 226 -0.78721 -0.78676 -0.00045 228 -0.79164 -0.79304 0.00140 230 -0.78230 -0.78079 -0.00151 232 -0.77067 -0.76935 -0.00132 234 -0.77858 -0.77678 -0.00180 236 -0.79052 -0.79135 0.00084 238 -0.78962 -0.79006 0.00044 240 -0.77675 -0.77494 -0.00181 242 -0.77126 -0.76986 -0.00140 244 -0.78407 -0.78284 -0.00123 246 -0.79186 -0.79339 0.00153 248 -0.78572 -0.78485 -0.00087 250 -0.77222 -0.77071 -0.00151 252 -0.77503 -0.77329 -0.00175 254 -0.78852 -0.78851 0.00000 256 -0.79119 -0.79236 0.00117 258 -0.78045 -0.77875 -0.00171 260 -0.79089 -0.79251 0.00163 262 -0.79661 -0.79800 0.00139 264 -0.80441 -0.80579 0.00138 266 -0.80224 -0.80359 0.00135 268 -0.79337 -0.79487 0.00150 270 -0.79182 -0.79340 0.00157 272 -0.80015 -0.80150 0.00135 274 -0.80499 -0.80638 0.00139 276 -0.79899 -0.80034 0.00135 278 -0.79131 -0.79291 0.00160 280 -0.79436 -0.79582 0.00146 282 -0.80312 -0.80448 0.00136 284 -0.80385 -0.80522 0.00137 286 -0.79545 -0.79687 0.00142 288 -0.79099 -0.79261 0.00162 290 -0.79780 -0.79917 0.00137 292 -0.80480 -0.80619 0.00139 294 -0.80124 -0.80259 0.00135 296 -0.79252 -0.79406 0.00154 298 -0.79696 -0.79926 0.00230 300 -0.80020 -0.79835 -0.00185 302 -0.80132 -0.79796 -0.00336 304 -0.79900 -0.79871 -0.00028 306 -0.79634 -0.79942 0.00308 308 -0.79812 -0.79896 0.00084 310 -0.80103 -0.79806 -0.00297 312 -0.80081 -0.79814 -0.00266 314 -0.79770 -0.79907 0.00138 316 -0.79647 -0.79939 0.00292 318 -0.79943 -0.79859 -0.00084 320 -0.80138 -0.79794 -0.00344 322 -0.79983 -0.79846 -0.00137 324 -0.79668 -0.79933 0.00265 326 -0.79731 -0.79918 0.00187 328 -0.80053 -0.79824 -0.00229 330 -0.80121 -0.79800 -0.00320 332 -0.79856 -0.79884 0.00028 334 -0.78951 -0.78901 -0.00049 336 -0.78945 -0.78812 -0.00132 338 -0.78917 -0.78686 -0.00231 340 -0.78927 -0.78721 -0.00206 342 -0.78949 -0.78863 -0.00086 344 -0.78950 -0.78887 -0.00063 346 -0.78935 -0.78755 -0.00180 348 -0.78914 -0.78676 -0.00238 350 -0.78939 -0.78774 -0.00165 352 -0.78951 -0.78895 -0.00056 354 -0.78948 -0.78848 -0.00101 356 -0.78923 -0.78707 -0.00216 358 -0.78920 -0.78695 -0.00225 360 -0.78947 -0.78831 -0.00116 362 -0.78951 -0.78900 -0.00051 364 -0.78942 -0.78793 -0.00149 366 -0.78915 -0.78679 -0.00236 368 -0.78931 -0.78738 -0.00194 370 -0.78950 -0.78876 -0.00074 372 -0.78324 -0.78534 0.00210 374 -0.78325 -0.78525 0.00200 376 -0.78325 -0.78521 0.00196 378 -0.78325 -0.78529 0.00204 380 -0.78324 -0.78536 0.00211 382 -0.78325 -0.78531 0.00207 384 -0.78325 -0.78522 0.00197 386 -0.78325 -0.78523 0.00198 388 -0.78324 -0.78532 0.00208 390 -0.78324 -0.78535 0.00211 392 -0.78325 -0.78527 0.00202 394 -0.78325 -0.78521 0.00196 396 -0.78325 -0.78526 0.00201 398 -0.78324 -0.78535 0.00211 400 -0.78324 -0.78533 0.00209 402 -0.78325 -0.78524 0.00199 404 -0.78325 -0.78521 0.00196 406 -0.78325 -0.78530 0.00205 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.41255E-02 ATOM 4 LARGEST SIGMA AT R(781)= 2.340 and MAX DIFF: 0.41255E-02 0.16213E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.76718E+00 0.00000E+00 -0.76718E+00 0.00000E+00 0 0 1 -0.18858E-02 0.10408E-16 -0.18858E-02 0.10408E-16 0 0 2 -0.40936E-01 0.19737E-17 -0.40936E-01 0.19737E-17 0 0 3 0.33710E-02 0.11148E-16 0.33710E-02 0.11148E-16 0 0 4 0.27336E-02 0.80029E-17 0.27336E-02 0.80029E-17 0 0 5 -0.69107E-02 0.16671E-17 -0.69107E-02 0.16671E-17 0 0 6 0.38838E-02 0.27139E-17 0.38838E-02 0.27139E-17 0 0 7 0.19629E-04 -0.78024E-17 0.19629E-04 -0.78024E-17 0 0 8 0.24523E-02 -0.13539E-16 0.24523E-02 -0.13539E-16 0 0 9 -0.99088E-03 0.65611E-17 -0.99088E-03 0.65611E-17 0 0 10 0.72384E-03 -0.83961E-17 0.72384E-03 -0.83961E-17 0 0 11 -0.55171E-03 -0.72010E-17 -0.55171E-03 -0.72010E-17 0 0 12 0.41193E-03 0.25921E-16 0.41193E-03 0.25921E-16 0 0 13 -0.23062E-03 0.22631E-16 -0.23062E-03 0.22631E-16 0 0 14 0.22546E-03 0.24458E-16 0.22546E-03 0.24458E-16 0 0 15 -0.21217E-03 0.30188E-16 -0.21217E-03 0.30188E-16 0 0 16 0.17169E-03 0.15782E-16 0.17169E-03 0.15782E-16 0 0 17 -0.90357E-04 -0.18837E-16 -0.90357E-04 -0.18837E-16 0 0 18 0.29532E-04 -0.21839E-16 0.29532E-04 -0.21839E-16 0 0 19 0.10589E-03 -0.27421E-16 0.10589E-03 -0.27421E-16 0 0 20 -0.13265E-03 -0.15319E-16 -0.13265E-03 -0.15319E-16 0 0 21 0.13446E-03 -0.12745E-16 0.13446E-03 -0.12745E-16 0 0 22 -0.91634E-04 -0.65565E-17 -0.91634E-04 -0.65565E-17 0 0 23 0.62863E-04 -0.37167E-17 0.62863E-04 -0.37167E-17 0 0 24 -0.63690E-04 0.24055E-17 -0.63690E-04 0.24055E-17 0 0 25 0.65350E-04 0.29172E-17 0.65350E-04 0.29172E-17 0 0 26 -0.73559E-04 -0.36391E-17 -0.73559E-04 -0.36391E-17 0 0 27 0.57667E-04 -0.39320E-17 0.57667E-04 -0.39320E-17 0 0 28 -0.34352E-04 -0.24579E-16 -0.34352E-04 -0.24579E-16 0 0 29 0.14772E-04 -0.26971E-16 0.14772E-04 -0.26971E-16 0 0 30 -0.40234E-05 -0.78949E-17 -0.40234E-05 -0.78949E-17 0 0 31 0.47039E-05 -0.24209E-17 0.47039E-05 -0.24209E-17 0 0 32 -0.42102E-05 0.00000E+00 -0.42102E-05 0.00000E+00 0 0 33 0.31464E-05 0.10694E-16 0.31464E-05 0.10694E-16 0 0 34 0.39238E-05 0.63529E-17 0.39238E-05 0.63529E-17 0 0 35 -0.10752E-04 0.19907E-16 -0.10752E-04 0.19907E-16 0 0 36 0.14166E-04 0.20585E-16 0.14166E-04 0.20585E-16 0 0 37 -0.14481E-04 0.21374E-16 -0.14481E-04 0.21374E-16 0 0 38 0.12249E-04 0.86351E-17 0.12249E-04 0.86351E-17 0 0 39 -0.10975E-04 0.10347E-16 -0.10975E-04 0.10347E-16 0 0 40 0.10629E-04 -0.22821E-17 0.10629E-04 -0.22821E-17 0 0 41 -0.11318E-04 0.62990E-17 -0.11318E-04 0.62990E-17 0 0 42 0.11458E-04 -0.55511E-18 0.11458E-04 -0.55511E-18 0 0 43 -0.10350E-04 -0.21233E-16 -0.10350E-04 -0.21233E-16 0 0 44 0.85872E-05 -0.17347E-16 0.85872E-05 -0.17347E-16 0 0 45 -0.67190E-05 -0.14627E-16 -0.67190E-05 -0.14627E-16 0 0 46 0.54628E-05 -0.46683E-17 0.54628E-05 -0.46683E-17 0 0 47 -0.47213E-05 -0.17154E-17 -0.47213E-05 -0.17154E-17 0 0 48 0.42231E-05 -0.15782E-16 0.42231E-05 -0.15782E-16 0 0 49 -0.35754E-05 -0.57266E-17 -0.35754E-05 -0.57266E-17 0 0 50 0.27322E-05 0.47120E-18 0.27322E-05 0.47120E-18 0 0 51 -0.19175E-05 0.12800E-16 -0.19175E-05 0.12800E-16 0 0 52 0.12951E-05 0.12659E-16 0.12951E-05 0.12659E-16 0 0 53 -0.95767E-06 0.25200E-16 -0.95767E-06 0.25200E-16 0 0 54 0.79407E-06 0.19293E-16 0.79407E-06 0.19293E-16 0 0 55 -0.68096E-06 0.78800E-17 -0.68096E-06 0.78800E-17 0 0 56 0.53423E-06 0.13508E-16 0.53423E-06 0.13508E-16 0 0 57 -0.37194E-06 -0.23745E-16 -0.37194E-06 -0.23745E-16 0 0 58 0.25853E-06 -0.63900E-16 0.25853E-06 -0.63900E-16 0 0 59 -0.21741E-06 0.26214E-18 -0.21741E-06 0.26214E-18 0 0 60 0.23569E-06 0.42343E-16 0.23569E-06 0.42343E-16 0 0 61 -0.26459E-06 0.28170E-16 -0.26459E-06 0.28170E-16 0 0 62 0.27430E-06 0.28126E-16 0.27430E-06 0.28126E-16 0 0 63 -0.26540E-06 -0.80445E-16 -0.26540E-06 -0.80445E-16 0 0 64 0.25766E-06 0.00000E+00 0.25766E-06 0.00000E+00 0 0 65 -0.26540E-06 0.80491E-16 -0.26540E-06 0.80491E-16 0 0 66 0.27430E-06 -0.29976E-16 0.27430E-06 -0.29976E-16 0 0 67 -0.26459E-06 -0.28079E-16 -0.26459E-06 -0.28079E-16 0 0 68 0.23569E-06 -0.42019E-16 0.23569E-06 -0.42019E-16 0 0 69 -0.21741E-06 -0.49165E-18 -0.21741E-06 -0.49165E-18 0 0 70 0.25853E-06 0.62913E-16 0.25853E-06 0.62913E-16 0 0 71 -0.37194E-06 0.24024E-16 -0.37194E-06 0.24024E-16 0 0 72 0.53423E-06 -0.13477E-16 0.53423E-06 -0.13477E-16 0 0 73 -0.68096E-06 -0.78410E-17 -0.68096E-06 -0.78410E-17 0 0 74 0.79407E-06 -0.20346E-16 0.79407E-06 -0.20346E-16 0 0 75 -0.95767E-06 -0.25458E-16 -0.95767E-06 -0.25458E-16 0 0 76 0.12951E-05 -0.12475E-16 0.12951E-05 -0.12475E-16 0 0 77 -0.19175E-05 -0.12781E-16 -0.19175E-05 -0.12781E-16 0 0 78 0.27322E-05 -0.12432E-17 0.27322E-05 -0.12432E-17 0 0 79 -0.35754E-05 0.54547E-17 -0.35754E-05 0.54547E-17 0 0 80 0.42231E-05 0.15798E-16 0.42231E-05 0.15798E-16 0 0 81 -0.47213E-05 0.14553E-17 -0.47213E-05 0.14553E-17 0 0 82 0.54628E-05 0.58085E-17 0.54628E-05 0.58085E-17 0 0 83 -0.67190E-05 0.14551E-16 -0.67190E-05 0.14551E-16 0 0 84 0.85872E-05 0.17556E-16 0.85872E-05 0.17556E-16 0 0 85 -0.10350E-04 0.21116E-16 -0.10350E-04 0.21116E-16 0 0 86 0.11458E-04 -0.32691E-18 0.11458E-04 -0.32691E-18 0 0 87 -0.11318E-04 -0.63689E-17 -0.11318E-04 -0.63689E-17 0 0 88 0.10629E-04 0.24055E-17 0.10629E-04 0.24055E-17 0 0 89 -0.10975E-04 -0.10028E-16 -0.10975E-04 -0.10028E-16 0 0 90 0.12249E-04 -0.75865E-17 0.12249E-04 -0.75865E-17 0 0 91 -0.14481E-04 -0.21696E-16 -0.14481E-04 -0.21696E-16 0 0 92 0.14166E-04 -0.20385E-16 0.14166E-04 -0.20385E-16 0 0 93 -0.10752E-04 -0.20556E-16 -0.10752E-04 -0.20556E-16 0 0 94 0.39238E-05 -0.78949E-17 0.39238E-05 -0.78949E-17 0 0 95 0.31464E-05 -0.10563E-16 0.31464E-05 -0.10563E-16 0 0 96 -0.42102E-05 0.00000E+00 -0.42102E-05 0.00000E+00 0 0 97 0.47039E-05 0.24286E-17 0.47039E-05 0.24286E-17 0 0 98 -0.40234E-05 0.63529E-17 -0.40234E-05 0.63529E-17 0 0 99 0.14772E-04 0.27555E-16 0.14772E-04 0.27555E-16 0 0100 -0.34352E-04 0.24533E-16 -0.34352E-04 0.24533E-16 0 0101 0.57667E-04 0.41034E-17 0.57667E-04 0.41034E-17 0 0102 -0.73559E-04 0.46876E-17 -0.73559E-04 0.46876E-17 0 0103 0.65350E-04 -0.33152E-17 0.65350E-04 -0.33152E-17 0 0104 -0.63690E-04 -0.22821E-17 -0.63690E-04 -0.22821E-17 0 0105 0.62863E-04 0.36468E-17 0.62863E-04 0.36468E-17 0 0106 -0.91634E-04 0.75865E-17 -0.91634E-04 0.75865E-17 0 0107 0.13446E-03 0.12752E-16 0.13446E-03 0.12752E-16 0 0108 -0.13265E-03 0.15127E-16 -0.13265E-03 0.15127E-16 0 0109 0.10589E-03 0.27407E-16 0.10589E-03 0.27407E-16 0 0110 0.29532E-04 0.20928E-16 0.29532E-04 0.20928E-16 0 0111 -0.90357E-04 0.18685E-16 -0.90357E-04 0.18685E-16 0 0112 0.17169E-03 -0.15798E-16 0.17169E-03 -0.15798E-16 0 0113 -0.21217E-03 -0.30275E-16 -0.21217E-03 -0.30275E-16 0 0114 0.22546E-03 -0.24409E-16 0.22546E-03 -0.24409E-16 0 0115 -0.23062E-03 -0.22689E-16 -0.23062E-03 -0.22689E-16 0 0116 0.41193E-03 -0.25998E-16 0.41193E-03 -0.25998E-16 0 0117 -0.55171E-03 0.73905E-17 -0.55171E-03 0.73905E-17 0 0118 0.72384E-03 0.73275E-17 0.72384E-03 0.73275E-17 0 0119 -0.99088E-03 -0.66145E-17 -0.99088E-03 -0.66145E-17 0 0120 0.24523E-02 0.13261E-16 0.24523E-02 0.13261E-16 0 0121 0.19629E-04 0.76954E-17 0.19629E-04 0.76954E-17 0 0122 0.38838E-02 -0.57978E-17 0.38838E-02 -0.57978E-17 0 0123 -0.69107E-02 0.26214E-18 -0.69107E-02 0.26214E-18 0 0124 0.27336E-02 -0.86042E-17 0.27336E-02 -0.86042E-17 0 0125 0.33710E-02 -0.12291E-16 0.33710E-02 -0.12291E-16 0 0126 -0.40936E-01 0.74015E-17 -0.40936E-01 0.74015E-17 0 0127 -0.18858E-02 -0.98841E-17 -0.18858E-02 -0.98841E-17 v-mean, v0,u0 (6.995964661637855E-002,-1.967809343585804E-017) (3.864223245014356E-003,-1.967809343585804E-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 : -525.806920 1876.968196 SPHERE CHARGE L= 2 : 0.000515 0.000205 SPHERE CHARGE L= 3 : 0.007797 0.004916 SPHERE CHARGE L= 4 : 0.000268 0.000257 SPHERE CHARGE L= 4 : 0.000510 -0.000353 SPHERE CHARGE L= 5 : 0.000093 0.000104 SPHERE CHARGE L= 6 : 0.000017 0.000017 SPHERE CHARGE L= 6 : 0.000086 0.000099 SPHERE CHARGE TOTAL= -525.797634 SPHERE= 2 Fe L= 0 : -525.806920 1876.968196 SPHERE CHARGE L= 2 : 0.000515 0.000205 SPHERE CHARGE L= 3 : 0.007797 0.004916 SPHERE CHARGE L= 4 : 0.000268 0.000257 SPHERE CHARGE L= 4 : 0.000510 -0.000353 SPHERE CHARGE L= 5 : 0.000093 0.000104 SPHERE CHARGE L= 6 : 0.000017 0.000017 SPHERE CHARGE L= 6 : 0.000086 0.000099 SPHERE CHARGE TOTAL= -525.797634 SPHERE= 3 P L= 0 : -145.411733 469.507745 SPHERE CHARGE L= 1 : 0.000795 0.000012 SPHERE CHARGE L= 2 : 0.000063 -0.000046 SPHERE CHARGE L= 3 : 0.000381 -0.000378 SPHERE CHARGE L= 4 : 0.000071 0.000065 SPHERE CHARGE L= 4 : 0.000097 0.000076 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= -145.410260 SPHERE= 4 P L= 0 : -145.411733 469.507745 SPHERE CHARGE L= 1 : 0.000795 0.000012 SPHERE CHARGE L= 2 : 0.000063 -0.000046 SPHERE CHARGE L= 3 : 0.000381 -0.000378 SPHERE CHARGE L= 4 : 0.000071 0.000065 SPHERE CHARGE L= 4 : 0.000097 0.000076 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= -145.410260 SPHERE= 5 O L= 0 : -38.223082 88.278441 SPHERE CHARGE L= 2 : 0.000029 0.000006 SPHERE CHARGE L= 3 : 0.004389 0.006863 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= -38.217970 SPHERE= 6 O L= 0 : -38.223082 88.278441 SPHERE CHARGE L= 2 : 0.000029 0.000006 SPHERE CHARGE L= 3 : 0.004389 0.006863 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= -38.217970 SPHERE= 7 La L= 0 : -3213.281042 13784.572752 SPHERE CHARGE L= 1 : 0.000116 0.000079 SPHERE CHARGE L= 2 : -0.000002 -0.000008 SPHERE CHARGE L= 3 : -0.000033 -0.000262 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 -0.000367 SPHERE CHARGE L= 6 : 0.000001 -0.000016 SPHERE CHARGE L= 6 : 0.000005 -0.000049 SPHERE CHARGE TOTAL= -3213.281005 SPHERE= 8 La L= 0 : -3213.281042 13784.572752 SPHERE CHARGE L= 1 : 0.000116 0.000079 SPHERE CHARGE L= 2 : -0.000002 -0.000008 SPHERE CHARGE L= 3 : -0.000033 -0.000262 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 -0.000367 SPHERE CHARGE L= 6 : 0.000001 -0.000016 SPHERE CHARGE L= 6 : 0.000005 -0.000049 SPHERE CHARGE TOTAL= -3213.281005 PLANE WAVE CONTRIBUTION TOTAL= -1.065285 2. CONSTANT TERMS (H) SPHERE 1 Fe = -19.620511 SPHERE 2 P = -18.088468 SPHERE 3 O = -1.053955 SPHERE 4 La = -89.602613 -------------------------------------------------------------------------------- TOTAL VALUE = -7974.844572 (H) :DEN : DENSITY INTEGRALS = -15949.689145 :DEN : DENSITY INTEGRALS = -15949.689145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22516 -0.84267 v5,v5c,v5x -1.21123 -0.39672 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.1 100. 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: 0.0 1. PERCENT TIME XCPOT SPHERES : 2.5 61. PERCENT TIME XCPOT INTERST : 1.1 28. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.10 0.00 TIME REANALYSE : 0.1 3. PERCENT