-------------------------------------------------- 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 = 997 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 allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 60 60 128 Factor: 2.00 :FFT local FFT-parameters: 60 60 128 :FFT 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 = 0.268745446 0.000000000 L= 2 M= 0 SPHERE MM = 0.052108298 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.655921008 L= 4 M= 0 SPHERE MM = 0.339803020 0.000000000 L= 4 M= 4 SPHERE MM = 0.228591579 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.106604850 L= 6 M= 0 SPHERE MM = -0.394161022 0.000000000 L= 6 M= 4 SPHERE MM = 0.770747728 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.655921008 L= 4 M=-4 SPHERE MM = 0.228591579 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.106604850 L= 6 M=-4 SPHERE MM = 0.770747728 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.614030995 0.000000000 L= 1 M= 0 SPHERE MM = 0.040126306 0.000000000 L= 2 M= 0 SPHERE MM = 0.012150360 0.000000000 L= 3 M= 0 SPHERE MM = -0.148528181 0.000000000 L= 4 M= 0 SPHERE MM = 0.124506601 0.000000000 L= 4 M= 4 SPHERE MM = -0.067041789 0.000000000 L= 5 M= 0 SPHERE MM = -0.005049075 0.000000000 L= 5 M= 4 SPHERE MM = 0.092302632 0.000000000 L= 6 M= 0 SPHERE MM = -0.050666865 0.000000000 L= 6 M= 4 SPHERE MM = -0.051413952 0.000000000 L= 4 M=-4 SPHERE MM = -0.067041789 0.000000000 L= 5 M=-4 SPHERE MM = 0.092302632 0.000000000 L= 6 M=-4 SPHERE MM = -0.051413952 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.250 0.250 0.651 L= 0 M= 0 SPHERE MM = -0.118861597 0.000000000 L= 2 M= 0 SPHERE MM = 0.027998140 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.184408071 L= 4 M= 0 SPHERE MM = 0.119068490 0.000000000 L= 4 M= 4 SPHERE MM = 0.103283462 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.052502525 L= 6 M= 0 SPHERE MM = -0.139535549 0.000000000 L= 6 M= 4 SPHERE MM = 0.201034183 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.184408071 L= 4 M=-4 SPHERE MM = 0.103283462 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.052502525 L= 6 M=-4 SPHERE MM = 0.201034183 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.750 0.750 0.349 L= 0 M= 0 SPHERE MM = 0.988322435 0.000000000 L= 1 M= 0 SPHERE MM = -0.014086054 0.000000000 L= 2 M= 0 SPHERE MM = 0.004990107 0.000000000 L= 3 M= 0 SPHERE MM = -0.014308935 0.000000000 L= 4 M= 0 SPHERE MM = 0.296117310 0.000000000 L= 4 M= 4 SPHERE MM = -0.173834817 0.000000000 L= 5 M= 0 SPHERE MM = 0.061024831 0.000000000 L= 5 M= 4 SPHERE MM = 0.734214502 0.000000000 L= 6 M= 0 SPHERE MM = -0.529823494 0.000000000 L= 6 M= 4 SPHERE MM = -0.557297899 0.000000000 L= 4 M=-4 SPHERE MM = -0.173834817 0.000000000 L= 5 M=-4 SPHERE MM = 0.734214502 0.000000000 L= 6 M=-4 SPHERE MM = -0.557297899 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.731641351 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.067258317 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.645272245 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.369967356 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.200514254 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.106419765 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.387091140 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.760012768 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.645272245 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.200514254 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.106419765 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.760012768 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.651 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.045481845 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.038089273 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.012905251 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.151104931 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.124325190 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.066638792 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.004988363 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.090101974 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.050113771 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.051348692 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.066638792 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.090101974 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.051348692 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.973389787 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.025906668 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.177243928 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.114857413 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.099218759 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.051008490 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.138910446 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.199978588 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.177243928 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.099218759 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.051008490 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.199978588 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.142 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.597068891 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007643696 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.007293650 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.011470882 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.303345903 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.181609871 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.058474981 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.701741208 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.521737035 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.552726997 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.181609871 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.701741208 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.552726997 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.000386797 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.015150019 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010648763 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.030164336 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.028077325 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000185085 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.007069881 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010734960 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010648763 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.028077325 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000185085 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010734960 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.651 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.659512840 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.002037033 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000754891 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002576750 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000181411 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000402997 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000060712 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002200658 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000553094 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000065260 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000402997 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002200658 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000065260 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.854528190 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002091472 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.007164144 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.004211077 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.004064703 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001494035 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000625103 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001055594 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.007164144 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.004064703 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001494035 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001055594 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.142 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.585391326 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.006442358 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.002303542 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.002838053 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.007228593 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.007775054 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.002549850 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.032473293 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.008086459 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.004570903 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.007775054 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.032473293 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.004570903 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 = 0.55289E+00 :EFG001: EFG = 0.86882 *10**21 V / m**2 V20 TOT/SRF= 0.75242 -0.03421 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 -0.43441 0.00000 0.00000 -0.43441 0.00000 0.00000 0.00000 -0.43441 0.00000 0.00000 -0.43441 0.00000 0.00000 0.00000 0.86882 0.00000 0.00000 0.86882 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 = 0.34394E+00 :EFG002: EFG = -1.91043 *10**21 V / m**2 V20 TOT/SRF= -1.65448 -0.02171 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 0.95522 0.00000 0.00000 0.95522 0.00000 0.00000 0.00000 0.95522 0.00000 0.00000 0.95522 0.00000 0.00000 0.00000 -1.91043 0.00000 0.00000 -1.91043 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 = 0.63865E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09360 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 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07910 0.00000 0.00000 1.07910 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 = 0.89444E-01 :EFG004: EFG = 3.38427 *10**21 V / m**2 V20 TOT/SRF= 2.93086 0.01172 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 -1.69213 0.00000 0.00000 -1.69213 0.00000 0.00000 0.00000 -1.69213 0.00000 0.00000 -1.69213 0.00000 0.00000 0.00000 3.38427 0.00000 0.00000 3.38427 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 -0.65784 -0.66159 0.00374 4 -0.66605 -0.66858 0.00253 6 -0.67932 -0.67958 0.00026 8 -0.69181 -0.68976 -0.00205 10 -0.69764 -0.69450 -0.00314 12 -0.69407 -0.69160 -0.00247 14 -0.68277 -0.68241 -0.00037 16 -0.66909 -0.67112 0.00203 18 -0.65919 -0.66275 0.00356 20 -0.65702 -0.66088 0.00386 22 -0.66335 -0.66629 0.00295 24 -0.67582 -0.67671 0.00089 26 -0.68911 -0.68757 -0.00154 28 -0.69703 -0.69400 -0.00303 30 -0.69583 -0.69302 -0.00280 32 -0.68607 -0.68510 -0.00097 34 -0.67238 -0.67386 0.00148 36 -0.66104 -0.66433 0.00329 38 -0.63563 -0.64067 0.00504 40 -0.65046 -0.65616 0.00570 42 -0.69574 -0.69738 0.00164 44 -0.75354 -0.74832 -0.00522 46 -0.79291 -0.78572 -0.00719 48 -0.79762 -0.79041 -0.00722 50 -0.76604 -0.75987 -0.00617 52 -0.71033 -0.71005 -0.00028 54 -0.65909 -0.66450 0.00541 56 -0.63653 -0.64166 0.00514 58 -0.64387 -0.64949 0.00563 60 -0.68202 -0.68536 0.00335 62 -0.73978 -0.73591 -0.00387 64 -0.78596 -0.77890 -0.00707 66 -0.80001 -0.79279 -0.00721 68 -0.77694 -0.77018 -0.00676 70 -0.72520 -0.72302 -0.00219 72 -0.66968 -0.67431 0.00464 74 -0.63925 -0.64462 0.00538 76 -0.62796 -0.62417 -0.00379 78 -0.66919 -0.67407 0.00488 80 -0.76161 -0.76050 -0.00111 82 -0.84826 -0.84879 0.00053 84 -0.88742 -0.89253 0.00511 86 -0.86349 -0.86555 0.00206 88 -0.78609 -0.78421 -0.00188 90 -0.68900 -0.69321 0.00421 92 -0.63310 -0.63220 -0.00091 94 -0.62522 -0.61933 -0.00589 96 -0.65323 -0.65733 0.00410 98 -0.73649 -0.73698 0.00050 100 -0.82998 -0.82915 -0.00083 102 -0.88333 -0.88787 0.00454 104 -0.87528 -0.87875 0.00347 106 -0.80909 -0.80735 -0.00173 108 -0.71184 -0.71435 0.00251 110 -0.64131 -0.64330 0.00198 112 -0.62883 -0.61715 -0.01167 114 -0.64459 -0.64374 -0.00084 116 -0.71985 -0.72020 0.00035 118 -0.82724 -0.82465 -0.00259 120 -0.90270 -0.90733 0.00463 122 -0.91204 -0.91802 0.00598 124 -0.85078 -0.84969 -0.00109 126 -0.74689 -0.74522 -0.00167 128 -0.65673 -0.65856 0.00182 130 -0.62953 -0.61882 -0.01071 132 -0.63660 -0.63214 -0.00446 134 -0.69492 -0.69710 0.00218 136 -0.80159 -0.79828 -0.00332 138 -0.88907 -0.89190 0.00283 140 -0.91679 -0.92349 0.00670 142 -0.87158 -0.87241 0.00083 144 -0.77453 -0.77150 -0.00302 146 -0.67356 -0.67642 0.00286 148 -0.63189 -0.62382 -0.00807 150 -0.66324 -0.66872 0.00548 152 -0.69649 -0.70116 0.00467 154 -0.76529 -0.76297 -0.00232 156 -0.83508 -0.83147 -0.00362 158 -0.86876 -0.86694 -0.00182 160 -0.84804 -0.84495 -0.00309 162 -0.78434 -0.78090 -0.00344 164 -0.71107 -0.71430 0.00323 166 -0.66803 -0.67374 0.00571 168 -0.66046 -0.66573 0.00526 170 -0.68447 -0.68997 0.00550 172 -0.74620 -0.74556 -0.00064 174 -0.81980 -0.81584 -0.00396 176 -0.86520 -0.86312 -0.00208 178 -0.85820 -0.85567 -0.00253 180 -0.80271 -0.79875 -0.00396 182 -0.72786 -0.72920 0.00134 184 -0.67503 -0.68081 0.00579 186 -0.76308 -0.76101 -0.00207 188 -0.75727 -0.75598 -0.00129 190 -0.74762 -0.74883 0.00121 192 -0.75053 -0.75085 0.00032 194 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-0.62135 -0.00498 326 -0.63019 -0.62779 -0.00240 328 -0.67865 -0.68336 0.00471 330 -0.77399 -0.77237 -0.00161 332 -0.85628 -0.85757 0.00130 334 -0.80031 -0.79309 -0.00721 336 -0.78170 -0.77476 -0.00694 338 -0.73256 -0.72950 -0.00307 340 -0.67565 -0.67970 0.00405 342 -0.64131 -0.64682 0.00551 344 -0.63766 -0.64290 0.00524 346 -0.66415 -0.66924 0.00509 348 -0.71777 -0.71652 -0.00125 350 -0.77171 -0.76520 -0.00650 352 -0.79911 -0.79190 -0.00722 354 -0.78971 -0.78256 -0.00715 356 -0.74679 -0.74220 -0.00459 358 -0.68874 -0.69127 0.00254 360 -0.64691 -0.65261 0.00570 362 -0.63585 -0.64092 0.00507 364 -0.65452 -0.66014 0.00561 366 -0.70296 -0.70366 0.00070 368 -0.75997 -0.75423 -0.00574 370 -0.79555 -0.78834 -0.00721 372 -0.69650 -0.69357 -0.00293 374 -0.68763 -0.68637 -0.00126 376 -0.67408 -0.67527 0.00119 378 -0.66214 -0.66527 0.00313 380 -0.65681 -0.66070 0.00388 382 -0.66006 -0.66349 0.00343 384 -0.67071 -0.67247 0.00177 386 -0.68445 -0.68377 -0.00067 388 -0.69501 -0.69236 -0.00265 390 -0.69741 -0.69431 -0.00310 392 -0.69051 -0.68871 -0.00180 394 -0.67757 -0.67814 0.00058 396 -0.66465 -0.66740 0.00275 398 -0.65736 -0.66117 0.00381 400 -0.65845 -0.66211 0.00366 402 -0.66754 -0.66982 0.00229 404 -0.68106 -0.68101 -0.00005 406 -0.69300 -0.69073 -0.00227 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.39825E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.400 and MAX DIFF: 0.39825E-02 0.11671E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.84616 -0.84623 0.00007 4 -0.84600 -0.84609 0.00010 6 -0.84593 -0.84603 0.00011 8 -0.84606 -0.84615 0.00009 10 -0.84619 -0.84625 0.00007 12 -0.84610 -0.84619 0.00008 14 -0.84594 -0.84605 0.00010 16 -0.84596 -0.84606 0.00010 18 -0.84612 -0.84620 0.00008 20 -0.84618 -0.84625 0.00007 22 -0.84604 -0.84613 0.00009 24 -0.84592 -0.84603 0.00011 26 -0.84602 -0.84611 0.00009 28 -0.84617 -0.84624 0.00007 30 -0.84614 -0.84622 0.00007 32 -0.84598 -0.84608 0.00010 34 -0.84593 -0.84604 0.00011 36 -0.84608 -0.84617 0.00008 38 -0.87784 -0.87740 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-0.87548 -0.87470 -0.00078 174 -0.88626 -0.88621 -0.00005 176 -0.90495 -0.90528 0.00033 178 -0.90149 -0.90181 0.00032 180 -0.88158 -0.88128 -0.00030 182 -0.87676 -0.87610 -0.00066 184 -0.89423 -0.89445 0.00022 186 -0.87192 -0.87206 0.00014 188 -0.86409 -0.86431 0.00021 190 -0.85330 -0.85329 -0.00001 192 -0.85631 -0.85640 0.00009 194 -0.86853 -0.86873 0.00020 196 -0.87065 -0.87082 0.00017 198 -0.85920 -0.85936 0.00016 200 -0.85250 -0.85245 -0.00005 202 -0.86080 -0.86099 0.00019 204 -0.87135 -0.87150 0.00016 206 -0.86718 -0.86739 0.00021 208 -0.85509 -0.85515 0.00006 210 -0.85408 -0.85410 0.00002 212 -0.86569 -0.86590 0.00021 214 -0.87177 -0.87192 0.00015 216 -0.86245 -0.86266 0.00021 218 -0.85277 -0.85273 -0.00003 220 -0.85769 -0.85782 0.00013 222 -0.86970 -0.86988 0.00018 224 -0.84679 -0.84614 -0.00065 226 -0.84136 -0.84153 0.00017 228 -0.83910 -0.83959 0.00049 230 -0.84353 -0.84338 -0.00015 232 -0.84771 -0.84692 -0.00080 234 -0.84499 -0.84462 -0.00037 236 -0.83971 -0.84011 0.00040 238 -0.84017 -0.84051 0.00034 240 -0.84566 -0.84518 -0.00048 242 -0.84752 -0.84675 -0.00077 244 -0.84278 -0.84274 -0.00004 246 -0.83897 -0.83948 0.00051 248 -0.84205 -0.84212 0.00007 250 -0.84721 -0.84649 -0.00072 252 -0.84627 -0.84570 -0.00057 254 -0.84073 -0.84099 0.00026 256 -0.83935 -0.83980 0.00046 258 -0.84427 -0.84401 -0.00026 260 -0.84023 -0.84046 0.00023 262 -0.83925 -0.83934 0.00009 264 -0.83786 -0.83777 -0.00010 266 -0.83825 -0.83821 -0.00004 268 -0.83981 -0.83998 0.00017 270 -0.84007 -0.84028 0.00021 272 -0.83863 -0.83864 0.00001 274 -0.83776 -0.83765 -0.00011 276 -0.83883 -0.83887 0.00004 278 -0.84016 -0.84038 0.00022 280 -0.83964 -0.83979 0.00015 282 -0.83810 -0.83803 -0.00007 284 -0.83797 -0.83788 -0.00008 286 -0.83945 -0.83957 0.00012 288 -0.84021 -0.84044 0.00022 290 -0.83904 -0.83911 0.00007 292 -0.83779 -0.83769 -0.00011 294 -0.83843 -0.83841 -0.00002 296 -0.83995 -0.84014 0.00019 298 -0.84264 -0.84336 0.00072 300 -0.84267 -0.84237 -0.00030 302 -0.84268 -0.84196 -0.00073 304 -0.84266 -0.84277 0.00011 306 -0.84263 -0.84352 0.00089 308 -0.84265 -0.84303 0.00038 310 -0.84268 -0.84207 -0.00061 312 -0.84268 -0.84215 -0.00052 314 -0.84264 -0.84315 0.00051 316 -0.84263 -0.84349 0.00086 318 -0.84266 -0.84263 -0.00003 320 -0.84268 -0.84193 -0.00075 322 -0.84267 -0.84250 -0.00017 324 -0.84263 -0.84343 0.00080 326 -0.84264 -0.84326 0.00062 328 -0.84267 -0.84226 -0.00042 330 -0.84268 -0.84200 -0.00068 332 -0.84265 -0.84290 0.00025 334 -0.84719 -0.84738 0.00019 336 -0.84728 -0.84717 -0.00010 338 -0.84739 -0.84687 -0.00052 340 -0.84736 -0.84695 -0.00040 342 -0.84723 -0.84729 0.00006 344 -0.84721 -0.84735 0.00014 346 -0.84733 -0.84704 -0.00029 348 -0.84740 -0.84685 -0.00056 350 -0.84731 -0.84708 -0.00023 352 -0.84720 -0.84737 0.00017 354 -0.84724 -0.84726 0.00001 356 -0.84737 -0.84692 -0.00045 358 -0.84738 -0.84689 -0.00049 360 -0.84726 -0.84722 -0.00004 362 -0.84719 -0.84738 0.00019 364 -0.84729 -0.84713 -0.00017 366 -0.84740 -0.84685 -0.00054 368 -0.84734 -0.84699 -0.00035 370 -0.84722 -0.84732 0.00011 372 -0.84955 -0.84975 0.00020 374 -0.84956 -0.84973 0.00017 376 -0.84956 -0.84973 0.00016 378 -0.84956 -0.84974 0.00018 380 -0.84955 -0.84975 0.00021 382 -0.84955 -0.84974 0.00019 384 -0.84956 -0.84973 0.00017 386 -0.84956 -0.84973 0.00017 388 -0.84955 -0.84975 0.00020 390 -0.84955 -0.84975 0.00020 392 -0.84956 -0.84974 0.00018 394 -0.84956 -0.84972 0.00016 396 -0.84956 -0.84974 0.00018 398 -0.84955 -0.84975 0.00020 400 -0.84955 -0.84975 0.00020 402 -0.84956 -0.84973 0.00017 404 -0.84956 -0.84973 0.00016 406 -0.84955 -0.84974 0.00019 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.35877E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.130 and MAX DIFF: 0.35877E-03 0.90387E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71061 -0.70739 -0.00321 4 -0.71226 -0.70982 -0.00244 6 -0.71464 -0.71412 -0.00052 8 -0.71647 -0.71862 0.00214 10 -0.71719 -0.72087 0.00368 12 -0.71676 -0.71948 0.00272 14 -0.71519 -0.71532 0.00013 16 -0.71284 -0.71076 -0.00208 18 -0.71089 -0.70778 -0.00311 20 -0.71044 -0.70716 -0.00328 22 -0.71173 -0.70900 -0.00273 24 -0.71405 -0.71294 -0.00111 26 -0.71611 -0.71761 0.00150 28 -0.71712 -0.72063 0.00351 30 -0.71697 -0.72016 0.00318 32 -0.71568 -0.71650 0.00081 34 -0.71345 -0.71181 -0.00163 36 -0.71126 -0.70832 -0.00295 38 -0.70215 -0.69646 -0.00568 40 -0.70436 -0.69817 -0.00619 42 -0.71510 -0.70950 -0.00560 44 -0.73154 -0.73531 0.00377 46 -0.74928 -0.76137 0.01209 48 -0.75238 -0.76501 0.01263 50 -0.73596 -0.74276 0.00680 52 -0.71911 -0.71478 -0.00434 54 -0.70600 -0.69969 -0.00631 56 -0.70226 -0.69653 -0.00573 58 -0.70329 -0.69725 -0.00604 60 -0.71142 -0.70524 -0.00618 62 -0.72734 -0.72793 0.00060 64 -0.74518 -0.75620 0.01103 66 -0.75405 -0.76690 0.01285 68 -0.74059 -0.74987 0.00928 70 -0.72322 -0.72099 -0.00223 72 -0.70834 -0.70200 -0.00635 74 -0.70263 -0.69676 -0.00587 76 -0.69548 -0.70146 0.00598 78 -0.70520 -0.70031 -0.00489 80 -0.73462 -0.73564 0.00102 82 -0.80825 -0.80739 -0.00086 84 -0.86157 -0.85320 -0.00838 86 -0.82866 -0.82422 -0.00444 88 -0.74767 -0.75185 0.00417 90 -0.70950 -0.70449 -0.00501 92 -0.69836 -0.69997 0.00161 94 -0.69307 -0.70263 0.00955 96 -0.70272 -0.69864 -0.00408 98 -0.72448 -0.72210 -0.00239 100 -0.78599 -0.78886 0.00288 102 -0.85603 -0.84804 -0.00799 104 -0.84495 -0.83812 -0.00683 106 -0.76495 -0.76994 0.00498 108 -0.71608 -0.71168 -0.00440 110 -0.70078 -0.69878 -0.00200 112 -0.68901 -0.70677 0.01775 114 -0.70054 -0.69838 -0.00216 116 -0.71487 -0.71099 -0.00388 118 -0.77943 -0.78736 0.00793 120 -0.88592 -0.87995 -0.00597 122 -0.89754 -0.89352 -0.00402 124 -0.81104 -0.81290 0.00185 126 -0.72409 -0.72413 0.00004 128 -0.70164 -0.69698 -0.00466 130 -0.69041 -0.70599 0.01559 132 -0.69791 -0.70105 0.00315 134 -0.70743 -0.70239 -0.00503 136 -0.75327 -0.76315 0.00988 138 -0.86748 -0.86096 -0.00652 140 -0.90311 -0.90059 -0.00252 142 -0.84196 -0.83803 -0.00393 144 -0.73562 -0.74172 0.00610 146 -0.70314 -0.69797 -0.00517 148 -0.69394 -0.70389 0.00995 150 -0.70688 -0.70173 -0.00515 152 -0.70542 -0.69634 -0.00908 154 -0.72250 -0.72770 0.00520 156 -0.79126 -0.79864 0.00738 158 -0.85167 -0.84497 -0.00670 160 -0.81440 -0.81561 0.00120 162 -0.73043 -0.74341 0.01298 164 -0.70849 -0.69931 -0.00918 166 -0.70645 -0.69944 -0.00701 168 -0.70685 -0.70340 -0.00345 170 -0.70468 -0.69590 -0.00879 172 -0.71781 -0.71488 -0.00293 174 -0.76664 -0.78006 0.01342 176 -0.84544 -0.83973 -0.00571 178 -0.83292 -0.82967 -0.00325 180 -0.74513 -0.76122 0.01609 182 -0.71316 -0.70540 -0.00776 184 -0.70547 -0.69722 -0.00825 186 -0.74265 -0.74817 0.00552 188 -0.73018 -0.73307 0.00289 190 -0.71526 -0.71162 -0.00365 192 -0.71907 -0.71767 -0.00140 194 -0.73713 -0.74168 0.00454 196 -0.74056 -0.74574 0.00518 198 -0.72301 -0.72344 0.00043 200 -0.71430 -0.70999 -0.00431 202 -0.72529 -0.72661 0.00132 204 -0.74170 -0.74707 0.00537 206 -0.73498 -0.73907 0.00409 208 -0.71750 -0.71524 -0.00226 210 -0.71623 -0.71320 -0.00303 212 -0.73264 -0.73617 0.00354 214 -0.74241 -0.74789 0.00548 216 -0.72771 -0.72985 0.00214 218 -0.71462 -0.71054 -0.00408 220 -0.72092 -0.72043 -0.00049 222 -0.73902 -0.74392 0.00490 224 -0.83996 -0.83526 -0.00470 226 -0.75521 -0.77059 0.01538 228 -0.71556 -0.70971 -0.00585 230 -0.70498 -0.69639 -0.00859 232 -0.70679 -0.70386 -0.00294 234 -0.70600 -0.69827 -0.00773 236 -0.71073 -0.70194 -0.00879 238 -0.73682 -0.75212 0.01529 240 -0.82436 -0.82308 -0.00128 242 -0.84934 -0.84299 -0.00635 244 -0.77886 -0.78947 0.01060 246 -0.72001 -0.72089 0.00088 248 -0.70478 -0.69584 -0.00894 250 -0.70690 -0.70267 -0.00422 252 -0.70674 -0.70062 -0.00612 254 -0.70666 -0.69746 -0.00920 256 -0.72579 -0.73523 0.00944 258 -0.80326 -0.80741 0.00415 260 -0.90379 -0.90149 -0.00230 262 -0.85556 -0.84988 -0.00568 264 -0.74342 -0.75201 0.00859 266 -0.70485 -0.69970 -0.00515 268 -0.69600 -0.70251 0.00652 270 -0.69200 -0.70508 0.01308 272 -0.70217 -0.69711 -0.00506 274 -0.72937 -0.73240 0.00303 276 -0.82695 -0.82563 -0.00133 278 -0.90104 -0.89792 -0.00313 280 -0.87759 -0.87105 -0.00654 282 -0.76535 -0.77500 0.00964 284 -0.71083 -0.70613 -0.00470 286 -0.69946 -0.69963 0.00018 288 -0.68937 -0.70657 0.01720 290 -0.70120 -0.69745 -0.00375 292 -0.71931 -0.71699 -0.00233 294 -0.79493 -0.80007 0.00514 296 -0.89254 -0.88749 -0.00504 298 -0.85117 -0.84363 -0.00754 300 -0.77512 -0.77937 0.00425 302 -0.72009 -0.71648 -0.00360 304 -0.70177 -0.69853 -0.00324 306 -0.69237 -0.70295 0.01058 308 -0.69966 -0.69929 -0.00036 310 -0.71253 -0.70769 -0.00483 312 -0.75576 -0.76072 0.00496 314 -0.83742 -0.83161 -0.00581 316 -0.85949 -0.85125 -0.00825 318 -0.79716 -0.79826 0.00109 320 -0.72929 -0.72850 -0.00079 322 -0.70380 -0.69920 -0.00460 324 -0.69415 -0.70212 0.00796 326 -0.69693 -0.70072 0.00379 328 -0.70707 -0.70205 -0.00501 330 -0.74067 -0.74345 0.00277 332 -0.81886 -0.81610 -0.00276 334 -0.75427 -0.76714 0.01287 336 -0.74291 -0.75316 0.01025 338 -0.72528 -0.72439 -0.00089 340 -0.70979 -0.70349 -0.00630 342 -0.70292 -0.69696 -0.00595 344 -0.70241 -0.69662 -0.00579 346 -0.70708 -0.70074 -0.00634 348 -0.72117 -0.71778 -0.00339 350 -0.73826 -0.74639 0.00813 352 -0.75342 -0.76619 0.01277 354 -0.74732 -0.75895 0.01163 356 -0.72942 -0.73159 0.00217 358 -0.71320 -0.70724 -0.00596 360 -0.70377 -0.69765 -0.00612 362 -0.70218 -0.69648 -0.00570 364 -0.70510 -0.69884 -0.00626 366 -0.71708 -0.71201 -0.00507 368 -0.73372 -0.73905 0.00534 370 -0.75099 -0.76340 0.01241 372 -0.71705 -0.72042 0.00337 374 -0.71591 -0.71706 0.00116 376 -0.71375 -0.71237 -0.00138 378 -0.71149 -0.70864 -0.00284 380 -0.71039 -0.70710 -0.00329 382 -0.71106 -0.70803 -0.00303 384 -0.71314 -0.71128 -0.00187 386 -0.71544 -0.71592 0.00047 388 -0.71688 -0.71984 0.00297 390 -0.71716 -0.72078 0.00362 392 -0.71630 -0.71813 0.00183 394 -0.71435 -0.71353 -0.00082 396 -0.71199 -0.70939 -0.00259 398 -0.71051 -0.70726 -0.00325 400 -0.71073 -0.70757 -0.00317 402 -0.71255 -0.71028 -0.00227 404 -0.71492 -0.71472 -0.00020 406 -0.71663 -0.71907 0.00244 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.66539E-02 ATOM 3 LARGEST SIGMA AT R(780)= 2.064 and MAX DIFF: 0.67176E-02 0.17753E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.74149 -0.74088 -0.00061 4 -0.74058 -0.74022 -0.00036 6 -0.74019 -0.73995 -0.00024 8 -0.74095 -0.74048 -0.00046 10 -0.74164 -0.74099 -0.00065 12 -0.74119 -0.74066 -0.00053 14 -0.74029 -0.74002 -0.00027 16 -0.74037 -0.74008 -0.00030 18 -0.74130 -0.74074 -0.00056 20 -0.74161 -0.74097 -0.00064 22 -0.74082 -0.74039 -0.00043 24 -0.74017 -0.73993 -0.00024 26 -0.74070 -0.74031 -0.00039 28 -0.74156 -0.74093 -0.00063 30 -0.74140 -0.74081 -0.00059 32 -0.74047 -0.74014 -0.00033 34 -0.74023 -0.73998 -0.00026 36 -0.74107 -0.74057 -0.00050 38 -0.75978 -0.76470 0.00492 40 -0.75580 -0.75578 -0.00002 42 -0.74846 -0.74309 -0.00538 44 -0.75085 -0.74667 -0.00418 46 -0.75813 -0.76087 0.00274 48 -0.75917 -0.76327 0.00410 50 -0.75286 -0.75008 -0.00278 52 -0.74777 -0.74212 -0.00565 54 -0.75388 -0.75196 -0.00192 56 -0.75951 -0.76406 0.00455 58 -0.75744 -0.75932 0.00188 60 -0.74992 -0.74523 -0.00470 62 -0.74912 -0.74402 -0.00509 64 -0.75666 -0.75761 0.00095 66 -0.75971 -0.76454 0.00483 68 -0.75487 -0.75387 -0.00099 70 -0.74801 -0.74245 -0.00556 72 -0.75184 -0.74830 -0.00354 74 -0.75871 -0.76219 0.00349 76 -0.80918 -0.81402 0.00484 78 -0.76009 -0.76364 0.00355 80 -0.74604 -0.74241 -0.00363 82 -0.77692 -0.78385 0.00693 84 -0.81944 -0.82253 0.00310 86 -0.79048 -0.79740 0.00692 88 -0.74961 -0.74812 -0.00150 90 -0.75241 -0.75249 0.00008 92 -0.79723 -0.80361 0.00638 94 -0.81730 -0.82078 0.00349 96 -0.77066 -0.77689 0.00623 98 -0.74531 -0.74123 -0.00408 100 -0.76502 -0.77009 0.00508 102 -0.81383 -0.81792 0.00409 104 -0.80356 -0.80921 0.00564 106 -0.75589 -0.75771 0.00182 108 -0.74749 -0.74473 -0.00276 110 -0.78361 -0.79075 0.00714 112 -0.87771 -0.86124 -0.01647 114 -0.81122 -0.81124 0.00002 116 -0.74358 -0.74018 -0.00340 118 -0.75780 -0.76023 0.00243 120 -0.84887 -0.83974 -0.00912 122 -0.86699 -0.85319 -0.01379 124 -0.77474 -0.77935 0.00461 126 -0.73993 -0.73478 -0.00514 128 -0.78574 -0.78985 0.00411 130 -0.87290 -0.85762 -0.01528 132 -0.83724 -0.83111 -0.00613 134 -0.75178 -0.75217 0.00038 136 -0.74710 -0.74542 -0.00169 138 -0.82449 -0.82151 -0.00298 140 -0.87650 -0.86033 -0.01618 142 -0.79808 -0.80058 0.00250 144 -0.74117 -0.73660 -0.00457 146 -0.76540 -0.76938 0.00398 148 -0.85890 -0.84718 -0.01172 150 -0.81058 -0.81693 0.00635 152 -0.75604 -0.75907 0.00303 154 -0.73869 -0.73469 -0.00399 156 -0.77200 -0.78228 0.01028 158 -0.82413 -0.82671 0.00258 160 -0.78714 -0.79784 0.01070 162 -0.74463 -0.74125 -0.00337 164 -0.74828 -0.74627 -0.00201 166 -0.79534 -0.80498 0.00963 168 -0.82128 -0.82469 0.00342 170 -0.76575 -0.77430 0.00855 172 -0.73725 -0.73334 -0.00390 174 -0.76049 -0.76649 0.00599 176 -0.81668 -0.82140 0.00472 178 -0.80332 -0.81140 0.00808 180 -0.75206 -0.75227 0.00021 182 -0.74129 -0.73736 -0.00394 184 -0.77922 -0.79020 0.01099 186 -0.76955 -0.76737 -0.00218 188 -0.76268 -0.76107 -0.00160 190 -0.75247 -0.75213 -0.00034 192 -0.75611 -0.75465 -0.00146 194 -0.76629 -0.76466 -0.00163 196 -0.76826 -0.76636 -0.00191 198 -0.75883 -0.75706 -0.00177 200 -0.75129 -0.75145 0.00016 202 -0.76014 -0.75838 -0.00176 204 -0.76896 -0.76691 -0.00205 206 -0.76513 -0.76357 -0.00156 208 -0.75477 -0.75363 -0.00113 210 -0.75352 -0.75278 -0.00074 212 -0.76392 -0.76237 -0.00155 214 -0.76940 -0.76725 -0.00214 216 -0.76142 -0.75973 -0.00169 218 -0.75170 -0.75167 -0.00002 220 -0.75748 -0.75580 -0.00168 222 -0.76735 -0.76560 -0.00176 224 -0.75902 -0.75710 -0.00192 226 -0.77445 -0.77372 -0.00073 228 -0.77949 -0.78072 0.00123 230 -0.76890 -0.76705 -0.00185 232 -0.75583 -0.75429 -0.00155 234 -0.76472 -0.76258 -0.00214 236 -0.77821 -0.77884 0.00063 238 -0.77719 -0.77739 0.00020 240 -0.76266 -0.76053 -0.00213 242 -0.75651 -0.75487 -0.00164 244 -0.77090 -0.76934 -0.00156 246 -0.77975 -0.78111 0.00136 248 -0.77276 -0.77159 -0.00118 250 -0.75758 -0.75581 -0.00177 252 -0.76074 -0.75869 -0.00205 254 -0.77593 -0.77567 -0.00026 256 -0.77898 -0.77996 0.00098 258 -0.76682 -0.76478 -0.00205 260 -0.77531 -0.77692 0.00161 262 -0.78273 -0.78412 0.00139 264 -0.79244 -0.79436 0.00192 266 -0.78979 -0.79147 0.00169 268 -0.77857 -0.78002 0.00145 270 -0.77654 -0.77808 0.00154 272 -0.78720 -0.78872 0.00152 274 -0.79314 -0.79514 0.00200 276 -0.78575 -0.78720 0.00146 278 -0.77587 -0.77744 0.00157 280 -0.77985 -0.78126 0.00141 282 -0.79086 -0.79264 0.00177 284 -0.79175 -0.79361 0.00185 286 -0.78125 -0.78264 0.00139 288 -0.77545 -0.77705 0.00160 290 -0.78424 -0.78566 0.00142 292 -0.79291 -0.79488 0.00197 294 -0.78855 -0.79015 0.00160 296 -0.77745 -0.77894 0.00149 298 -0.78196 -0.78408 0.00212 300 -0.78671 -0.78483 -0.00188 302 -0.78859 -0.78515 -0.00344 304 -0.78486 -0.78453 -0.00033 306 -0.78112 -0.78395 0.00283 308 -0.78358 -0.78433 0.00075 310 -0.78809 -0.78506 -0.00303 312 -0.78771 -0.78500 -0.00271 314 -0.78298 -0.78423 0.00126 316 -0.78129 -0.78398 0.00268 318 -0.78550 -0.78463 -0.00087 320 -0.78869 -0.78517 -0.00353 322 -0.78613 -0.78474 -0.00139 324 -0.78158 -0.78402 0.00244 326 -0.78243 -0.78415 0.00172 328 -0.78725 -0.78492 -0.00232 330 -0.78839 -0.78511 -0.00328 332 -0.78421 -0.78443 0.00022 334 -0.77408 -0.77363 -0.00045 336 -0.77427 -0.77302 -0.00125 338 -0.77440 -0.77216 -0.00225 340 -0.77438 -0.77240 -0.00198 342 -0.77417 -0.77337 -0.00080 344 -0.77412 -0.77353 -0.00058 346 -0.77435 -0.77263 -0.00172 348 -0.77441 -0.77209 -0.00232 350 -0.77433 -0.77276 -0.00157 352 -0.77410 -0.77359 -0.00051 354 -0.77420 -0.77326 -0.00094 356 -0.77439 -0.77230 -0.00209 358 -0.77440 -0.77222 -0.00218 360 -0.77424 -0.77315 -0.00109 362 -0.77409 -0.77362 -0.00047 364 -0.77430 -0.77289 -0.00141 366 -0.77441 -0.77211 -0.00229 368 -0.77437 -0.77251 -0.00186 370 -0.77414 -0.77346 -0.00068 372 -0.76856 -0.77061 0.00205 374 -0.76858 -0.77053 0.00196 376 -0.76858 -0.77050 0.00192 378 -0.76857 -0.77056 0.00200 380 -0.76855 -0.77062 0.00207 382 -0.76856 -0.77058 0.00202 384 -0.76858 -0.77051 0.00193 386 -0.76858 -0.77052 0.00194 388 -0.76856 -0.77059 0.00203 390 -0.76855 -0.77062 0.00206 392 -0.76857 -0.77055 0.00198 394 -0.76858 -0.77050 0.00192 396 -0.76857 -0.77054 0.00197 398 -0.76855 -0.77061 0.00206 400 -0.76856 -0.77060 0.00204 402 -0.76858 -0.77053 0.00195 404 -0.76858 -0.77051 0.00192 406 -0.76857 -0.77057 0.00201 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.42164E-02 ATOM 4 LARGEST SIGMA AT R(781)= 2.360 and MAX DIFF: 0.42164E-02 0.16471E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.75293E+00 0.00000E+00 -0.75293E+00 0.00000E+00 0 0 1 -0.85444E-02 -0.49090E-16 -0.85444E-02 -0.49090E-16 0 0 2 -0.33404E-01 -0.25412E-16 -0.33404E-01 -0.25412E-16 0 0 3 -0.19790E-02 -0.65703E-17 -0.19790E-02 -0.65703E-17 0 0 4 0.37964E-02 -0.70083E-17 0.37964E-02 -0.70083E-17 0 0 5 -0.64107E-02 0.75810E-17 -0.64107E-02 0.75810E-17 0 0 6 0.32953E-02 -0.66613E-17 0.32953E-02 -0.66613E-17 0 0 7 0.29319E-03 -0.86336E-17 0.29319E-03 -0.86336E-17 0 0 8 0.25910E-02 -0.40091E-16 0.25910E-02 -0.40091E-16 0 0 9 -0.73298E-03 -0.19474E-16 -0.73298E-03 -0.19474E-16 0 0 10 0.62330E-03 -0.11495E-16 0.62330E-03 -0.11495E-16 0 0 11 -0.57561E-03 -0.10040E-16 -0.57561E-03 -0.10040E-16 0 0 12 0.26921E-03 0.75981E-17 0.26921E-03 0.75981E-17 0 0 13 -0.23106E-03 -0.38667E-17 -0.23106E-03 -0.38667E-17 0 0 14 0.33360E-03 -0.16507E-16 0.33360E-03 -0.16507E-16 0 0 15 -0.25065E-03 0.74492E-17 -0.25065E-03 0.74492E-17 0 0 16 0.23615E-03 -0.77099E-20 0.23615E-03 -0.77099E-20 0 0 17 -0.75225E-04 0.12928E-16 -0.75225E-04 0.12928E-16 0 0 18 0.48264E-04 -0.59631E-17 0.48264E-04 -0.59631E-17 0 0 19 0.82270E-04 -0.67292E-17 0.82270E-04 -0.67292E-17 0 0 20 -0.35528E-04 -0.50839E-17 -0.35528E-04 -0.50839E-17 0 0 21 0.10029E-04 0.53054E-17 0.10029E-04 0.53054E-17 0 0 22 0.77162E-05 -0.37222E-17 0.77162E-05 -0.37222E-17 0 0 23 -0.95191E-06 0.19635E-16 -0.95191E-06 0.19635E-16 0 0 24 -0.32472E-04 0.19861E-16 -0.32472E-04 0.19861E-16 0 0 25 0.23205E-04 0.25968E-16 0.23205E-04 0.25968E-16 0 0 26 -0.23960E-04 0.55511E-17 -0.23960E-04 0.55511E-17 0 0 27 -0.93454E-05 0.73846E-17 -0.93454E-05 0.73846E-17 0 0 28 0.12958E-04 0.38704E-16 0.12958E-04 0.38704E-16 0 0 29 -0.10635E-04 0.76056E-17 -0.10635E-04 0.76056E-17 0 0 30 0.54803E-05 0.18380E-16 0.54803E-05 0.18380E-16 0 0 31 0.99494E-06 0.48574E-16 0.99494E-06 0.48574E-16 0 0 32 0.90092E-05 0.00000E+00 0.90092E-05 0.00000E+00 0 0 33 -0.10353E-04 -0.64087E-16 -0.10353E-04 -0.64087E-16 0 0 34 0.18581E-04 -0.24672E-16 0.18581E-04 -0.24672E-16 0 0 35 -0.13922E-04 -0.45428E-16 -0.13922E-04 -0.45428E-16 0 0 36 0.12226E-04 -0.60137E-16 0.12226E-04 -0.60137E-16 0 0 37 -0.10820E-04 0.85795E-18 -0.10820E-04 0.85795E-18 0 0 38 0.10348E-04 0.25782E-16 0.10348E-04 0.25782E-16 0 0 39 -0.13836E-04 -0.62898E-17 -0.13836E-04 -0.62898E-17 0 0 40 0.12416E-04 0.75865E-17 0.12416E-04 0.75865E-17 0 0 41 -0.12981E-04 0.91372E-17 -0.12981E-04 0.91372E-17 0 0 42 0.10066E-04 -0.33322E-16 0.10066E-04 -0.33322E-16 0 0 43 -0.92545E-05 0.16513E-16 -0.92545E-05 0.16513E-16 0 0 44 0.89928E-05 -0.12089E-16 0.89928E-05 -0.12089E-16 0 0 45 -0.85620E-05 -0.41375E-16 -0.85620E-05 -0.41375E-16 0 0 46 0.89531E-05 0.41980E-16 0.89531E-05 0.41980E-16 0 0 47 -0.76399E-05 0.50675E-16 -0.76399E-05 0.50675E-16 0 0 48 0.72217E-05 0.77099E-20 0.72217E-05 0.77099E-20 0 0 49 -0.62166E-05 0.82438E-16 -0.62166E-05 0.82438E-16 0 0 50 0.59799E-05 0.19093E-16 0.59799E-05 0.19093E-16 0 0 51 -0.58763E-05 0.29910E-16 -0.58763E-05 0.29910E-16 0 0 52 0.55368E-05 0.19649E-15 0.55368E-05 0.19649E-15 0 0 53 -0.53976E-05 0.74990E-16 -0.53976E-05 0.74990E-16 0 0 54 0.48543E-05 -0.30618E-16 0.48543E-05 -0.30618E-16 0 0 55 -0.46811E-05 -0.12107E-16 -0.46811E-05 -0.12107E-16 0 0 56 0.44439E-05 -0.27333E-15 0.44439E-05 -0.27333E-15 0 0 57 -0.43810E-05 -0.27625E-15 -0.43810E-05 -0.27625E-15 0 0 58 0.43221E-05 0.16740E-15 0.43221E-05 0.16740E-15 0 0 59 -0.41663E-05 -0.14126E-15 -0.41663E-05 -0.14126E-15 0 0 60 0.40828E-05 -0.63570E-15 0.40828E-05 -0.63570E-15 0 0 61 -0.39578E-05 -0.50011E-15 -0.39578E-05 -0.50011E-15 0 0 62 0.39429E-05 -0.67341E-15 0.39429E-05 -0.67341E-15 0 0 63 -0.39449E-05 -0.11068E-14 -0.39449E-05 -0.11068E-14 0 0 64 0.39490E-05 0.00000E+00 0.39490E-05 0.00000E+00 0 0 65 -0.39449E-05 0.11093E-14 -0.39449E-05 0.11093E-14 0 0 66 0.39429E-05 0.67181E-15 0.39429E-05 0.67181E-15 0 0 67 -0.39578E-05 0.50105E-15 -0.39578E-05 0.50105E-15 0 0 68 0.40828E-05 0.63613E-15 0.40828E-05 0.63613E-15 0 0 69 -0.41663E-05 0.14284E-15 -0.41663E-05 0.14284E-15 0 0 70 0.43221E-05 -0.16752E-15 0.43221E-05 -0.16752E-15 0 0 71 -0.43810E-05 0.27725E-15 -0.43810E-05 0.27725E-15 0 0 72 0.44439E-05 0.27336E-15 0.44439E-05 0.27336E-15 0 0 73 -0.46811E-05 0.12583E-16 -0.46811E-05 0.12583E-16 0 0 74 0.48543E-05 0.27810E-16 0.48543E-05 0.27810E-16 0 0 75 -0.53976E-05 -0.73878E-16 -0.53976E-05 -0.73878E-16 0 0 76 0.55368E-05 -0.19644E-15 0.55368E-05 -0.19644E-15 0 0 77 -0.58763E-05 -0.28862E-16 -0.58763E-05 -0.28862E-16 0 0 78 0.59799E-05 -0.19992E-16 0.59799E-05 -0.19992E-16 0 0 79 -0.62166E-05 -0.81793E-16 -0.62166E-05 -0.81793E-16 0 0 80 0.72217E-05 0.77099E-20 0.72217E-05 0.77099E-20 0 0 81 -0.76399E-05 -0.49553E-16 -0.76399E-05 -0.49553E-16 0 0 82 0.89531E-05 -0.41891E-16 0.89531E-05 -0.41891E-16 0 0 83 -0.85620E-05 0.42306E-16 -0.85620E-05 0.42306E-16 0 0 84 0.89928E-05 0.12063E-16 0.89928E-05 0.12063E-16 0 0 85 -0.92545E-05 -0.15295E-16 -0.92545E-05 -0.15295E-16 0 0 86 0.10066E-04 0.32360E-16 0.10066E-04 0.32360E-16 0 0 87 -0.12981E-04 -0.81204E-17 -0.12981E-04 -0.81204E-17 0 0 88 0.12416E-04 -0.75248E-17 0.12416E-04 -0.75248E-17 0 0 89 -0.13836E-04 0.70324E-17 -0.13836E-04 0.70324E-17 0 0 90 0.10348E-04 -0.27262E-16 0.10348E-04 -0.27262E-16 0 0 91 -0.10820E-04 0.47657E-18 -0.10820E-04 0.47657E-18 0 0 92 0.12226E-04 0.60168E-16 0.12226E-04 0.60168E-16 0 0 93 -0.13922E-04 0.46587E-16 -0.13922E-04 0.46587E-16 0 0 94 0.18581E-04 0.22328E-16 0.18581E-04 0.22328E-16 0 0 95 -0.10353E-04 0.64364E-16 -0.10353E-04 0.64364E-16 0 0 96 0.90092E-05 0.00000E+00 0.90092E-05 0.00000E+00 0 0 97 0.99494E-06 -0.48298E-16 0.99494E-06 -0.48298E-16 0 0 98 0.54803E-05 -0.20724E-16 0.54803E-05 -0.20724E-16 0 0 99 -0.10635E-04 -0.65703E-17 -0.10635E-04 -0.65703E-17 0 0100 0.12958E-04 -0.38426E-16 0.12958E-04 -0.38426E-16 0 0101 -0.93454E-05 -0.65435E-17 -0.93454E-05 -0.65435E-17 0 0102 -0.23960E-04 -0.55511E-17 -0.23960E-04 -0.55511E-17 0 0103 0.23205E-04 -0.24855E-16 0.23205E-04 -0.24855E-16 0 0104 -0.32472E-04 -0.19799E-16 -0.32472E-04 -0.19799E-16 0 0105 -0.95191E-06 -0.18680E-16 -0.95191E-06 -0.18680E-16 0 0106 0.77162E-05 0.22050E-17 0.77162E-05 0.22050E-17 0 0107 0.10029E-04 -0.38410E-17 0.10029E-04 -0.38410E-17 0 0108 -0.35528E-04 0.54123E-17 -0.35528E-04 0.54123E-17 0 0109 0.82270E-04 0.75670E-17 0.82270E-04 0.75670E-17 0 0110 0.48264E-04 0.38935E-17 0.48264E-04 0.38935E-17 0 0111 -0.75225E-04 -0.11976E-16 -0.75225E-04 -0.11976E-16 0 0112 0.23615E-03 -0.77099E-20 0.23615E-03 -0.77099E-20 0 0113 -0.25065E-03 -0.75366E-17 -0.25065E-03 -0.75366E-17 0 0114 0.33360E-03 0.15932E-16 0.33360E-03 0.15932E-16 0 0115 -0.23106E-03 0.44519E-17 -0.23106E-03 0.44519E-17 0 0116 0.26921E-03 -0.76991E-17 0.26921E-03 -0.76991E-17 0 0117 -0.57561E-03 0.97949E-17 -0.57561E-03 0.97949E-17 0 0118 0.62330E-03 0.13822E-16 0.62330E-03 0.13822E-16 0 0119 -0.73298E-03 0.19966E-16 -0.73298E-03 0.19966E-16 0 0120 0.25910E-02 0.39937E-16 0.25910E-02 0.39937E-16 0 0121 0.29319E-03 0.82274E-17 0.29319E-03 0.82274E-17 0 0122 0.32953E-02 0.72781E-17 0.32953E-02 0.72781E-17 0 0123 -0.64107E-02 -0.15190E-16 -0.64107E-02 -0.15190E-16 0 0124 0.37964E-02 0.60137E-17 0.37964E-02 0.60137E-17 0 0125 -0.19790E-02 0.41996E-18 -0.19790E-02 0.41996E-18 0 0126 -0.33404E-01 0.39105E-16 -0.33404E-01 0.39105E-16 0 0127 -0.85444E-02 0.37965E-16 -0.85444E-02 0.37965E-16 v-mean, v0,u0 (6.424204219914875E-002,-1.828021065412864E-017) (3.559414478673584E-003,-1.828021065412864E-017) (577.163144856053,0.000000000000000E+000) (-6.068262772047517E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -526.541603 1877.134754 SPHERE CHARGE L= 2 : 0.000181 -0.000032 SPHERE CHARGE L= 3 : 0.007724 0.004934 SPHERE CHARGE L= 4 : 0.000326 0.000095 SPHERE CHARGE L= 4 : 0.000206 -0.000123 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 6 : 0.000009 0.000007 SPHERE CHARGE L= 6 : 0.000111 0.000124 SPHERE CHARGE TOTAL= -526.533031 SPHERE= 2 Fe L= 0 : -526.541603 1877.134754 SPHERE CHARGE L= 2 : 0.000181 -0.000032 SPHERE CHARGE L= 3 : 0.007724 0.004934 SPHERE CHARGE L= 4 : 0.000326 0.000095 SPHERE CHARGE L= 4 : 0.000206 -0.000123 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 6 : 0.000009 0.000007 SPHERE CHARGE L= 6 : 0.000111 0.000124 SPHERE CHARGE TOTAL= -526.533031 SPHERE= 3 As L= 0 : -939.871016 3388.501109 SPHERE CHARGE L= 1 : 0.000552 0.000286 SPHERE CHARGE L= 2 : 0.000011 0.000007 SPHERE CHARGE L= 3 : 0.000242 -0.000089 SPHERE CHARGE L= 4 : 0.000106 0.000102 SPHERE CHARGE L= 4 : 0.000058 0.000051 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000048 0.000064 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -939.869993 SPHERE= 4 As L= 0 : -939.871016 3388.501109 SPHERE CHARGE L= 1 : 0.000552 0.000286 SPHERE CHARGE L= 2 : 0.000011 0.000007 SPHERE CHARGE L= 3 : 0.000242 -0.000089 SPHERE CHARGE L= 4 : 0.000106 0.000102 SPHERE CHARGE L= 4 : 0.000058 0.000051 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000048 0.000064 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -939.869993 SPHERE= 5 O L= 0 : -38.139259 88.414380 SPHERE CHARGE L= 2 : 0.000101 0.000118 SPHERE CHARGE L= 3 : 0.004134 0.006469 SPHERE CHARGE L= 4 : 0.000224 0.000335 SPHERE CHARGE L= 4 : 0.000350 0.000536 SPHERE CHARGE L= 5 : 0.000019 0.000025 SPHERE CHARGE L= 6 : 0.000018 0.000022 SPHERE CHARGE L= 6 : 0.000053 0.000059 SPHERE CHARGE TOTAL= -38.134360 SPHERE= 6 O L= 0 : -38.139259 88.414380 SPHERE CHARGE L= 2 : 0.000101 0.000118 SPHERE CHARGE L= 3 : 0.004134 0.006469 SPHERE CHARGE L= 4 : 0.000224 0.000335 SPHERE CHARGE L= 4 : 0.000350 0.000536 SPHERE CHARGE L= 5 : 0.000019 0.000025 SPHERE CHARGE L= 6 : 0.000018 0.000022 SPHERE CHARGE L= 6 : 0.000053 0.000059 SPHERE CHARGE TOTAL= -38.134360 SPHERE= 7 La L= 0 : -3213.288717 13785.698950 SPHERE CHARGE L= 1 : 0.000099 0.000053 SPHERE CHARGE L= 2 : -0.000005 -0.000019 SPHERE CHARGE L= 3 : -0.000035 -0.000276 SPHERE CHARGE L= 4 : -0.000016 -0.000165 SPHERE CHARGE L= 4 : -0.000025 -0.000176 SPHERE CHARGE L= 5 : -0.000001 -0.000003 SPHERE CHARGE L= 5 : 0.000001 -0.000380 SPHERE CHARGE L= 6 : 0.000003 -0.000018 SPHERE CHARGE L= 6 : 0.000004 -0.000045 SPHERE CHARGE TOTAL= -3213.288692 SPHERE= 8 La L= 0 : -3213.288717 13785.698950 SPHERE CHARGE L= 1 : 0.000099 0.000053 SPHERE CHARGE L= 2 : -0.000005 -0.000019 SPHERE CHARGE L= 3 : -0.000035 -0.000276 SPHERE CHARGE L= 4 : -0.000016 -0.000165 SPHERE CHARGE L= 4 : -0.000025 -0.000176 SPHERE CHARGE L= 5 : -0.000001 -0.000003 SPHERE CHARGE L= 5 : 0.000001 -0.000380 SPHERE CHARGE L= 6 : 0.000003 -0.000018 SPHERE CHARGE L= 6 : 0.000004 -0.000045 SPHERE CHARGE TOTAL= -3213.288692 PLANE WAVE CONTRIBUTION TOTAL= -1.027181 2. CONSTANT TERMS (H) SPHERE 1 Fe = -17.508306 SPHERE 2 As = -39.398306 SPHERE 3 O = -0.941781 SPHERE 4 La = -87.167858 -------------------------------------------------------------------------------- TOTAL VALUE = -9581.695585 (H) :DEN : DENSITY INTEGRALS = -19163.391171 :DEN : DENSITY INTEGRALS = -19163.391171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04874 -0.28808 -0.76066 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 5.4 100. 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 : 3.0 55. PERCENT TIME XCPOT INTERST : 1.6 30. PERCENT TIME TOTAL ENERGY : 0.2 3. PERCENT TIME REAN0, REAN3 : 0.18 0.00 TIME REANALYSE : 0.2 3. PERCENT