-------------------------------------------------- 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 = 27 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 = 0.293782031 0.000000000 L= 2 M= 0 SPHERE MM = 0.042100316 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.580284783 L= 4 M= 0 SPHERE MM = 0.270827402 0.000000000 L= 4 M= 4 SPHERE MM = 0.314484828 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.208836310 L= 6 M= 0 SPHERE MM = -0.347522273 0.000000000 L= 6 M= 4 SPHERE MM = 0.508396978 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.580284783 L= 4 M=-4 SPHERE MM = 0.314484828 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.208836310 L= 6 M=-4 SPHERE MM = 0.508396978 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.602061230 0.000000000 L= 1 M= 0 SPHERE MM = 0.054027944 0.000000000 L= 2 M= 0 SPHERE MM = 0.029570239 0.000000000 L= 3 M= 0 SPHERE MM = -0.178367182 0.000000000 L= 4 M= 0 SPHERE MM = 0.078175807 0.000000000 L= 4 M= 4 SPHERE MM = -0.072704149 0.000000000 L= 5 M= 0 SPHERE MM = 0.022326566 0.000000000 L= 5 M= 4 SPHERE MM = 0.080329443 0.000000000 L= 6 M= 0 SPHERE MM = -0.052036006 0.000000000 L= 6 M= 4 SPHERE MM = -0.040564380 0.000000000 L= 4 M=-4 SPHERE MM = -0.072704149 0.000000000 L= 5 M=-4 SPHERE MM = 0.080329443 0.000000000 L= 6 M=-4 SPHERE MM = -0.040564380 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.250 0.250 0.634 L= 0 M= 0 SPHERE MM = -0.118250163 0.000000000 L= 2 M= 0 SPHERE MM = 0.018866301 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.187025670 L= 4 M= 0 SPHERE MM = 0.127506891 0.000000000 L= 4 M= 4 SPHERE MM = 0.098900354 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.035864175 L= 6 M= 0 SPHERE MM = -0.125195073 0.000000000 L= 6 M= 4 SPHERE MM = 0.204731757 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.187025670 L= 4 M=-4 SPHERE MM = 0.098900354 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.035864175 L= 6 M=-4 SPHERE MM = 0.204731757 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.750 0.750 0.366 L= 0 M= 0 SPHERE MM = 1.004533990 0.000000000 L= 1 M= 0 SPHERE MM = -0.011610373 0.000000000 L= 2 M= 0 SPHERE MM = 0.004001849 0.000000000 L= 3 M= 0 SPHERE MM = -0.007807035 0.000000000 L= 4 M= 0 SPHERE MM = 0.284220337 0.000000000 L= 4 M= 4 SPHERE MM = -0.167087601 0.000000000 L= 5 M= 0 SPHERE MM = 0.016816974 0.000000000 L= 5 M= 4 SPHERE MM = 0.669588101 0.000000000 L= 6 M= 0 SPHERE MM = -0.450585672 0.000000000 L= 6 M= 4 SPHERE MM = -0.570871472 0.000000000 L= 4 M=-4 SPHERE MM = -0.167087601 0.000000000 L= 5 M=-4 SPHERE MM = 0.669588101 0.000000000 L= 6 M=-4 SPHERE MM = -0.570871472 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.763588300 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.074791129 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.566807790 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.266210247 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.265823632 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.205283274 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.339209644 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.496293253 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.566807790 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.265823632 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.205283274 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.496293253 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.250 0.634 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.924768476 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.047083531 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.029327500 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.174277723 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.077087838 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.071122468 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.021862589 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.077887341 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.051129884 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.040083577 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.071122468 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.077887341 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.040083577 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.000920363 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.017021350 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.181414019 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.123513589 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.095503599 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.034787439 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.124363983 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.203311535 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.181414019 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.095503599 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.034787439 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.203311535 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.149 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.641219272 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000416320 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.003135272 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.006249241 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.294533835 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.175219904 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015958922 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.642810059 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.445648082 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.565596208 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.175219904 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.642810059 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.565596208 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.057370331 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.032690813 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.013476993 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.004617155 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.048661196 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.003553037 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.008312629 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.012103725 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.013476993 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.048661196 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.003553037 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.012103725 0.000000000 ATOM= 2 P Z=15.00 LM= 10 POSITION= 0.250 0.250 0.634 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.526829705 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.006944414 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000242739 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.004089459 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001087969 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001581682 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000463977 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002442102 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000906122 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000480803 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001581682 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002442102 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000480803 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.882670200 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001844951 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.005611651 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003993302 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.003396755 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001076736 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000831090 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001420221 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.005611651 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.003396755 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001076736 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001420221 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.149 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.645753262 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.012026693 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000866577 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.001557794 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.010313498 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.008132303 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000858052 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.026778042 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004937590 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.005275264 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.008132303 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.026778042 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.005275264 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 = 0.55058E+00 :EFG001: EFG = -0.73944 *10**21 V / m**2 V20 TOT/SRF= -0.64038 -0.07262 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 0.36972 0.00000 0.00000 0.36972 0.00000 0.00000 0.00000 0.36972 0.00000 0.00000 0.36972 0.00000 0.00000 0.00000 -0.73944 0.00000 0.00000 -0.73944 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 = 0.33884E+00 :EFG002: EFG = -1.06371 *10**21 V / m**2 V20 TOT/SRF= -0.92120 -0.03998 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 0.53185 0.00000 0.00000 0.53185 0.00000 0.00000 0.00000 0.53185 0.00000 0.00000 0.53185 0.00000 0.00000 0.00000 -1.06371 0.00000 0.00000 -1.06371 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 = 0.64859E+00 :EFG003: EFG = 1.18120 *10**21 V / m**2 V20 TOT/SRF= 1.02295 -0.05380 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 -0.59060 0.00000 0.00000 -0.59060 0.00000 0.00000 0.00000 -0.59060 0.00000 0.00000 -0.59060 0.00000 0.00000 0.00000 1.18120 0.00000 0.00000 1.18120 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 = 0.87796E-01 :EFG004: EFG = -0.06494 *10**21 V / m**2 V20 TOT/SRF= -0.05624 0.00028 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 0.03247 0.00000 0.00000 0.03247 0.00000 0.00000 0.00000 0.03247 0.00000 0.00000 0.03247 0.00000 0.00000 0.00000 -0.06494 0.00000 0.00000 -0.06494 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 -0.68892 -0.68829 -0.00063 4 -0.69523 -0.69487 -0.00037 6 -0.70568 -0.70524 -0.00044 8 -0.71580 -0.71485 -0.00096 10 -0.72064 -0.71933 -0.00131 12 -0.71767 -0.71659 -0.00108 14 -0.70845 -0.70790 -0.00055 16 -0.69760 -0.69726 -0.00033 18 -0.68995 -0.68938 -0.00057 20 -0.68829 -0.68762 -0.00067 22 -0.69314 -0.69272 -0.00042 24 -0.70289 -0.70252 -0.00037 26 -0.71359 -0.71278 -0.00081 28 -0.72013 -0.71886 -0.00127 30 -0.71913 -0.71794 -0.00119 32 -0.71112 -0.71044 -0.00067 34 -0.70017 -0.69984 -0.00033 36 -0.69137 -0.69087 -0.00050 38 -0.66661 -0.66760 0.00099 40 -0.67826 -0.68248 0.00422 42 -0.71723 -0.72238 0.00514 44 -0.77331 -0.77226 -0.00104 46 -0.81419 -0.80923 -0.00496 48 -0.81916 -0.81389 -0.00527 50 -0.78613 -0.78365 -0.00248 52 -0.73079 -0.73473 0.00393 54 -0.68529 -0.69051 0.00521 56 -0.66730 -0.66855 0.00125 58 -0.67300 -0.67606 0.00305 60 -0.70490 -0.71069 0.00579 62 -0.75943 -0.76005 0.00062 64 -0.80689 -0.80247 -0.00442 66 -0.82167 -0.81626 -0.00541 68 -0.79745 -0.79384 -0.00361 70 -0.74506 -0.74741 0.00235 72 -0.69419 -0.69998 0.00580 74 -0.66940 -0.67139 0.00199 76 -0.65667 -0.65072 -0.00594 78 -0.69280 -0.69986 0.00707 80 -0.78857 -0.78781 -0.00076 82 -0.88303 -0.88035 -0.00268 84 -0.92461 -0.92697 0.00236 86 -0.89932 -0.89815 -0.00117 88 -0.81533 -0.81243 -0.00290 90 -0.71211 -0.71907 0.00696 92 -0.66079 -0.65853 -0.00226 94 -0.65451 -0.64603 -0.00847 96 -0.67804 -0.68322 0.00518 98 -0.76142 -0.76358 0.00216 100 -0.86329 -0.85956 -0.00372 102 -0.92032 -0.92198 0.00166 104 -0.91184 -0.91223 0.00040 106 -0.84052 -0.83663 -0.00389 108 -0.73541 -0.74047 0.00506 110 -0.66762 -0.66939 0.00177 112 -0.65928 -0.64802 -0.01126 114 -0.67132 -0.67262 0.00130 116 -0.74842 -0.74937 0.00094 118 -0.86998 -0.86390 -0.00609 120 -0.95398 -0.95981 0.00583 122 -0.96417 -0.97247 0.00830 124 -0.89648 -0.89253 -0.00395 126 -0.77873 -0.77596 -0.00278 128 -0.68223 -0.68686 0.00463 130 -0.65974 -0.64952 -0.01022 132 -0.66484 -0.66172 -0.00312 134 -0.72114 -0.72539 0.00425 136 -0.84090 -0.83417 -0.00673 138 -0.93902 -0.94163 0.00261 140 -0.96934 -0.97897 0.00963 142 -0.91969 -0.91884 -0.00085 144 -0.81009 -0.80451 -0.00558 146 -0.69875 -0.70448 0.00573 148 -0.66137 -0.65406 -0.00730 150 -0.70781 -0.71139 0.00358 152 -0.72818 -0.73516 0.00698 154 -0.80244 -0.79907 -0.00336 156 -0.88977 -0.88609 -0.00367 158 -0.93272 -0.93546 0.00274 160 -0.90632 -0.90457 -0.00176 162 -0.82564 -0.82057 -0.00507 164 -0.74185 -0.74710 0.00524 166 -0.70940 -0.71442 0.00501 168 -0.70716 -0.70972 0.00256 170 -0.71863 -0.72593 0.00730 172 -0.77999 -0.77929 -0.00070 174 -0.87025 -0.86517 -0.00508 176 -0.92819 -0.93003 0.00184 178 -0.91929 -0.91951 0.00023 180 -0.84857 -0.84295 -0.00562 182 -0.75942 -0.76184 0.00242 184 -0.71269 -0.71914 0.00645 186 -0.82710 -0.82327 -0.00383 188 -0.81007 -0.80745 -0.00263 190 -0.78294 -0.78496 0.00202 192 -0.79090 -0.79130 0.00040 194 -0.81999 -0.81647 -0.00352 196 -0.82447 -0.82072 -0.00375 198 -0.79829 -0.79735 -0.00094 200 -0.78078 -0.78325 0.00247 202 -0.80225 -0.80068 -0.00158 204 -0.82592 -0.82212 -0.00380 206 -0.81704 -0.81373 -0.00331 208 -0.78772 -0.78875 0.00103 210 -0.78504 -0.78661 0.00158 212 -0.81371 -0.81070 -0.00301 214 -0.82680 -0.82298 -0.00382 216 -0.80622 -0.80407 -0.00214 218 -0.78150 -0.78382 0.00232 220 -0.79447 -0.79420 -0.00027 222 -0.82248 -0.81882 -0.00366 224 -0.92427 -0.92537 0.00110 226 -0.85963 -0.85415 -0.00548 228 -0.76940 -0.77024 0.00085 230 -0.71526 -0.72225 0.00699 232 -0.70703 -0.70933 0.00229 234 -0.71078 -0.71654 0.00577 236 -0.75019 -0.75412 0.00393 238 -0.83720 -0.83171 -0.00549 240 -0.91329 -0.91254 -0.00074 242 -0.93101 -0.93341 0.00239 244 -0.88033 -0.87587 -0.00447 246 -0.79105 -0.78892 -0.00213 248 -0.72291 -0.73022 0.00731 250 -0.70740 -0.71040 0.00300 252 -0.70845 -0.71271 0.00426 254 -0.73450 -0.74078 0.00628 256 -0.81401 -0.80966 -0.00435 258 -0.89846 -0.89571 -0.00275 260 -0.96999 -0.97979 0.00980 262 -0.92987 -0.93075 0.00087 264 -0.82564 -0.81926 -0.00638 266 -0.70924 -0.71453 0.00529 268 -0.66281 -0.65749 -0.00532 270 -0.66038 -0.65141 -0.00897 272 -0.68975 -0.69525 0.00550 274 -0.79439 -0.79004 -0.00436 276 -0.90854 -0.90605 -0.00249 278 -0.96739 -0.97652 0.00912 280 -0.94707 -0.95136 0.00429 282 -0.85571 -0.84909 -0.00662 284 -0.73428 -0.73702 0.00274 286 -0.66762 -0.66676 -0.00086 288 -0.65939 -0.64840 -0.01099 290 -0.67614 -0.67932 0.00318 292 -0.76333 -0.76237 -0.00096 294 -0.88360 -0.87843 -0.00518 296 -0.95969 -0.96687 0.00719 298 -0.91659 -0.91768 0.00109 300 -0.85225 -0.84831 -0.00394 302 -0.74817 -0.75185 0.00367 304 -0.67233 -0.67594 0.00362 306 -0.65400 -0.64486 -0.00915 308 -0.66381 -0.66358 -0.00023 310 -0.72332 -0.72952 0.00620 312 -0.82818 -0.82463 -0.00355 314 -0.90607 -0.90570 -0.00037 316 -0.92300 -0.92509 0.00209 318 -0.87357 -0.87028 -0.00329 320 -0.77496 -0.77560 0.00064 322 -0.68485 -0.69121 0.00636 324 -0.65538 -0.64799 -0.00739 326 -0.65844 -0.65424 -0.00420 328 -0.70190 -0.70917 0.00727 330 -0.80208 -0.80012 -0.00196 332 -0.89163 -0.88967 -0.00196 334 -0.82199 -0.81656 -0.00543 336 -0.80242 -0.79837 -0.00405 338 -0.75227 -0.75376 0.00149 340 -0.69933 -0.70520 0.00587 342 -0.67100 -0.67350 0.00249 344 -0.66817 -0.66974 0.00157 346 -0.68951 -0.69508 0.00557 348 -0.73788 -0.74105 0.00317 350 -0.79200 -0.78892 -0.00308 352 -0.82073 -0.81537 -0.00536 354 -0.81082 -0.80610 -0.00472 356 -0.76647 -0.76623 -0.00023 358 -0.71089 -0.71643 0.00554 360 -0.67542 -0.67906 0.00364 362 -0.66678 -0.66784 0.00106 364 -0.68155 -0.68630 0.00475 366 -0.72389 -0.72849 0.00460 368 -0.77988 -0.77808 -0.00180 370 -0.81697 -0.81184 -0.00514 372 -0.71969 -0.71845 -0.00124 374 -0.71238 -0.71164 -0.00074 376 -0.70152 -0.70117 -0.00035 378 -0.69221 -0.69175 -0.00046 380 -0.68814 -0.68745 -0.00068 382 -0.69061 -0.69008 -0.00053 384 -0.69886 -0.69853 -0.00033 386 -0.70980 -0.70919 -0.00061 388 -0.71845 -0.71731 -0.00114 390 -0.72045 -0.71915 -0.00129 392 -0.71474 -0.71385 -0.00089 394 -0.70428 -0.70388 -0.00040 396 -0.69415 -0.69376 -0.00039 398 -0.68856 -0.68790 -0.00065 400 -0.68939 -0.68878 -0.00060 402 -0.69639 -0.69604 -0.00035 404 -0.70707 -0.70658 -0.00049 406 -0.71678 -0.71576 -0.00102 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.44487E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.280 and MAX DIFF: 0.44487E-02 0.11257E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87159 -0.87165 0.00006 4 -0.87140 -0.87147 0.00008 6 -0.87131 -0.87140 0.00008 8 -0.87147 -0.87154 0.00007 10 -0.87162 -0.87168 0.00006 12 -0.87153 -0.87159 0.00007 14 -0.87134 -0.87142 0.00008 16 -0.87135 -0.87143 0.00008 18 -0.87155 -0.87161 0.00006 20 -0.87162 -0.87167 0.00006 22 -0.87145 -0.87152 0.00007 24 -0.87131 -0.87139 0.00008 26 -0.87142 -0.87150 0.00008 28 -0.87160 -0.87166 0.00006 30 -0.87157 -0.87163 0.00006 32 -0.87137 -0.87145 0.00008 34 -0.87132 -0.87141 0.00008 36 -0.87150 -0.87157 0.00007 38 -0.90678 -0.90645 -0.00033 40 -0.90410 -0.90396 -0.00014 42 -0.90028 -0.90043 0.00015 44 -0.90136 -0.90143 0.00007 46 -0.90563 -0.90538 -0.00025 48 -0.90635 -0.90605 -0.00030 50 -0.90239 -0.90238 -0.00001 52 -0.89999 -0.90016 0.00017 54 -0.90295 -0.90290 -0.00005 56 -0.90659 -0.90627 -0.00032 58 -0.90516 -0.90495 -0.00021 60 -0.90093 -0.90103 0.00010 62 -0.90057 -0.90069 0.00013 64 -0.90465 -0.90447 -0.00018 66 -0.90673 -0.90640 -0.00033 68 -0.90353 -0.90343 -0.00009 70 -0.90009 -0.90025 0.00016 72 -0.90185 -0.90188 0.00003 74 -0.90603 -0.90575 -0.00028 76 -0.94945 -0.94909 -0.00036 78 -0.93388 -0.93416 0.00028 80 -0.92727 -0.92786 0.00059 82 -0.94015 -0.94015 0.00000 84 -0.95205 -0.95161 -0.00044 86 -0.94433 -0.94416 -0.00017 88 -0.92905 -0.92956 0.00051 90 -0.93041 -0.93085 0.00044 92 -0.94625 -0.94600 -0.00024 94 -0.95152 -0.95109 -0.00042 96 -0.93799 -0.93809 0.00009 98 -0.92691 -0.92752 0.00061 100 -0.93588 -0.93607 0.00019 102 -0.95064 -0.95024 -0.00040 104 -0.94797 -0.94766 -0.00031 106 -0.93204 -0.93240 0.00036 108 -0.92800 -0.92855 0.00056 110 -0.94228 -0.94219 -0.00009 112 -0.97675 -0.97674 -0.00001 114 -0.95992 -0.95984 -0.00008 116 -0.93569 -0.93582 0.00014 118 -0.94253 -0.94260 0.00007 120 -0.96955 -0.96947 -0.00008 122 -0.97406 -0.97402 -0.00004 124 -0.94906 -0.94906 0.00001 126 -0.93385 -0.93400 0.00015 128 -0.95264 -0.95261 -0.00003 130 -0.97554 -0.97552 -0.00003 132 -0.96664 -0.96655 -0.00009 134 -0.93978 -0.93988 0.00010 136 -0.93747 -0.93760 0.00012 138 -0.96340 -0.96331 -0.00009 140 -0.97644 -0.97643 -0.00001 142 -0.95629 -0.95624 -0.00006 144 -0.93447 -0.93462 0.00015 146 -0.94565 -0.94569 0.00004 148 -0.97205 -0.97199 -0.00006 150 -0.95622 -0.95635 0.00013 152 -0.92970 -0.92956 -0.00013 154 -0.91879 -0.91828 -0.00051 156 -0.94027 -0.94031 0.00004 158 -0.96072 -0.96087 0.00015 160 -0.94742 -0.94751 0.00009 162 -0.92170 -0.92132 -0.00039 164 -0.92394 -0.92364 -0.00030 166 -0.95071 -0.95081 0.00011 168 -0.95980 -0.95994 0.00014 170 -0.93661 -0.93661 0.00000 172 -0.91820 -0.91765 -0.00054 174 -0.93306 -0.93300 -0.00006 176 -0.95828 -0.95842 0.00014 178 -0.95367 -0.95379 0.00012 180 -0.92663 -0.92642 -0.00021 182 -0.91997 -0.91951 -0.00046 184 -0.94390 -0.94398 0.00007 186 -0.91923 -0.91937 0.00014 188 -0.90806 -0.90832 0.00026 190 -0.89270 -0.89262 -0.00009 192 -0.89696 -0.89705 0.00008 194 -0.91440 -0.91462 0.00022 196 -0.91742 -0.91759 0.00018 198 -0.90108 -0.90127 0.00019 200 -0.89157 -0.89142 -0.00014 202 -0.90336 -0.90359 0.00023 204 -0.91841 -0.91857 0.00016 206 -0.91247 -0.91271 0.00024 208 -0.89524 -0.89527 0.00002 210 -0.89381 -0.89377 -0.00004 212 -0.91033 -0.91059 0.00026 214 -0.91902 -0.91917 0.00015 216 -0.90571 -0.90597 0.00025 218 -0.89195 -0.89182 -0.00012 220 -0.89893 -0.89907 0.00014 222 -0.91606 -0.91626 0.00020 224 -0.88276 -0.88228 -0.00048 226 -0.87433 -0.87447 0.00014 228 -0.87081 -0.87117 0.00037 230 -0.87770 -0.87760 -0.00010 232 -0.88420 -0.88360 -0.00060 234 -0.87997 -0.87970 -0.00027 236 -0.87175 -0.87206 0.00031 238 -0.87248 -0.87274 0.00026 240 -0.88102 -0.88067 -0.00035 242 -0.88390 -0.88333 -0.00057 244 -0.87654 -0.87652 -0.00002 246 -0.87061 -0.87099 0.00038 248 -0.87541 -0.87547 0.00006 250 -0.88342 -0.88288 -0.00054 252 -0.88195 -0.88153 -0.00042 254 -0.87334 -0.87355 0.00020 256 -0.87119 -0.87153 0.00034 258 -0.87886 -0.87867 -0.00019 260 -0.87049 -0.87054 0.00005 262 -0.86820 -0.86821 0.00001 264 -0.86494 -0.86490 -0.00004 266 -0.86586 -0.86584 -0.00003 268 -0.86951 -0.86954 0.00003 270 -0.87012 -0.87016 0.00004 272 -0.86674 -0.86673 -0.00001 274 -0.86469 -0.86465 -0.00004 276 -0.86722 -0.86721 -0.00001 278 -0.87033 -0.87037 0.00005 280 -0.86911 -0.86914 0.00002 282 -0.86549 -0.86546 -0.00003 284 -0.86518 -0.86515 -0.00003 286 -0.86867 -0.86869 0.00001 288 -0.87045 -0.87050 0.00005 290 -0.86772 -0.86771 0.00000 292 -0.86477 -0.86473 -0.00004 294 -0.86628 -0.86626 -0.00002 296 -0.86985 -0.86988 0.00004 298 -0.87271 -0.87340 0.00069 300 -0.87170 -0.87149 -0.00020 302 -0.87127 -0.87069 -0.00058 304 -0.87211 -0.87226 0.00015 306 -0.87289 -0.87372 0.00084 308 -0.87238 -0.87277 0.00039 310 -0.87138 -0.87091 -0.00048 312 -0.87147 -0.87107 -0.00040 314 -0.87250 -0.87301 0.00050 316 -0.87285 -0.87366 0.00081 318 -0.87197 -0.87200 0.00003 320 -0.87124 -0.87064 -0.00060 322 -0.87183 -0.87174 -0.00009 324 -0.87279 -0.87355 0.00076 326 -0.87262 -0.87322 0.00060 328 -0.87158 -0.87127 -0.00031 330 -0.87131 -0.87078 -0.00054 332 -0.87225 -0.87252 0.00027 334 -0.88204 -0.88220 0.00016 336 -0.88197 -0.88184 -0.00013 338 -0.88187 -0.88132 -0.00055 340 -0.88190 -0.88147 -0.00043 342 -0.88201 -0.88205 0.00004 344 -0.88203 -0.88215 0.00011 346 -0.88192 -0.88161 -0.00032 348 -0.88186 -0.88128 -0.00058 350 -0.88194 -0.88168 -0.00026 352 -0.88204 -0.88218 0.00014 354 -0.88200 -0.88198 -0.00002 356 -0.88188 -0.88141 -0.00048 358 -0.88187 -0.88136 -0.00052 360 -0.88199 -0.88191 -0.00007 362 -0.88204 -0.88220 0.00016 364 -0.88196 -0.88176 -0.00019 366 -0.88186 -0.88129 -0.00057 368 -0.88191 -0.88153 -0.00038 370 -0.88202 -0.88210 0.00008 372 -0.88911 -0.88932 0.00021 374 -0.88911 -0.88929 0.00018 376 -0.88911 -0.88928 0.00017 378 -0.88911 -0.88930 0.00019 380 -0.88911 -0.88933 0.00022 382 -0.88911 -0.88931 0.00020 384 -0.88911 -0.88928 0.00017 386 -0.88911 -0.88929 0.00018 388 -0.88911 -0.88932 0.00021 390 -0.88911 -0.88933 0.00022 392 -0.88911 -0.88930 0.00019 394 -0.88911 -0.88928 0.00017 396 -0.88911 -0.88930 0.00019 398 -0.88911 -0.88932 0.00021 400 -0.88911 -0.88932 0.00021 402 -0.88911 -0.88929 0.00018 404 -0.88911 -0.88928 0.00017 406 -0.88911 -0.88931 0.00020 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.28497E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.020 and MAX DIFF: 0.28497E-03 0.84921E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71827 -0.71412 -0.00416 4 -0.72032 -0.71711 -0.00321 6 -0.72312 -0.72229 -0.00083 8 -0.72517 -0.72758 0.00242 10 -0.72595 -0.73021 0.00425 12 -0.72548 -0.72859 0.00310 14 -0.72374 -0.72371 -0.00003 16 -0.72101 -0.71825 -0.00276 18 -0.71862 -0.71460 -0.00403 20 -0.71806 -0.71383 -0.00423 22 -0.71967 -0.71610 -0.00357 24 -0.72244 -0.72088 -0.00156 26 -0.72477 -0.72640 0.00163 28 -0.72588 -0.72993 0.00405 30 -0.72572 -0.72938 0.00366 32 -0.72429 -0.72510 0.00080 34 -0.72173 -0.71952 -0.00221 36 -0.71910 -0.71526 -0.00383 38 -0.70875 -0.70241 -0.00634 40 -0.71165 -0.70517 -0.00648 42 -0.72438 -0.71921 -0.00517 44 -0.74271 -0.74825 0.00554 46 -0.76439 -0.77659 0.01220 48 -0.76816 -0.78052 0.01236 50 -0.74804 -0.75641 0.00838 52 -0.72878 -0.72531 -0.00347 54 -0.71375 -0.70725 -0.00650 56 -0.70890 -0.70255 -0.00635 58 -0.71025 -0.70380 -0.00644 60 -0.72024 -0.71417 -0.00607 62 -0.73783 -0.74010 0.00227 64 -0.75937 -0.77101 0.01165 66 -0.77017 -0.78255 0.01237 68 -0.75372 -0.76415 0.01043 70 -0.73325 -0.73234 -0.00091 72 -0.71663 -0.71021 -0.00642 74 -0.70937 -0.70298 -0.00640 76 -0.70116 -0.70640 0.00524 78 -0.71217 -0.70744 -0.00473 80 -0.74430 -0.74632 0.00202 82 -0.82368 -0.82149 -0.00219 84 -0.87748 -0.86893 -0.00855 86 -0.84464 -0.83895 -0.00569 88 -0.75866 -0.76346 0.00480 90 -0.71711 -0.71243 -0.00468 92 -0.70417 -0.70527 0.00110 94 -0.69866 -0.70735 0.00869 96 -0.70915 -0.70504 -0.00410 98 -0.73334 -0.73184 -0.00150 100 -0.80028 -0.80222 0.00194 102 -0.87203 -0.86360 -0.00843 104 -0.86104 -0.85334 -0.00770 106 -0.77763 -0.78246 0.00483 108 -0.72432 -0.72050 -0.00382 110 -0.70683 -0.70457 -0.00226 112 -0.69177 -0.71059 0.01882 114 -0.70462 -0.70265 -0.00197 116 -0.72035 -0.71651 -0.00384 118 -0.78736 -0.79456 0.00720 120 -0.89435 -0.88846 -0.00589 122 -0.90578 -0.90220 -0.00358 124 -0.81956 -0.82049 0.00093 126 -0.72991 -0.73006 0.00014 128 -0.70616 -0.70149 -0.00467 130 -0.69326 -0.70985 0.01658 132 -0.70150 -0.70513 0.00363 134 -0.71262 -0.70753 -0.00508 136 -0.76037 -0.76993 0.00956 138 -0.87612 -0.86923 -0.00689 140 -0.91124 -0.90936 -0.00188 142 -0.85069 -0.84599 -0.00470 144 -0.74196 -0.74807 0.00610 146 -0.70802 -0.70278 -0.00525 148 -0.69709 -0.70783 0.01073 150 -0.71028 -0.70506 -0.00523 152 -0.70901 -0.69953 -0.00949 154 -0.72532 -0.73074 0.00542 156 -0.79398 -0.80162 0.00764 158 -0.85375 -0.84794 -0.00581 160 -0.81685 -0.81858 0.00173 162 -0.73338 -0.74643 0.01305 164 -0.71207 -0.70246 -0.00961 166 -0.70969 -0.70274 -0.00695 168 -0.71043 -0.70675 -0.00368 170 -0.70809 -0.69913 -0.00897 172 -0.72075 -0.71795 -0.00280 174 -0.76961 -0.78305 0.01343 176 -0.84756 -0.84270 -0.00486 178 -0.83516 -0.83264 -0.00251 180 -0.74820 -0.76422 0.01603 182 -0.71646 -0.70850 -0.00796 184 -0.70871 -0.70049 -0.00823 186 -0.74539 -0.75043 0.00505 188 -0.73301 -0.73535 0.00234 190 -0.71706 -0.71392 -0.00314 192 -0.72126 -0.71997 -0.00130 194 -0.74000 -0.74395 0.00395 196 -0.74336 -0.74801 0.00464 198 -0.72551 -0.72573 0.00022 200 -0.71598 -0.71229 -0.00369 202 -0.72793 -0.72890 0.00097 204 -0.74447 -0.74934 0.00487 206 -0.73786 -0.74134 0.00348 208 -0.71954 -0.71753 -0.00200 210 -0.71813 -0.71550 -0.00263 212 -0.73550 -0.73845 0.00295 214 -0.74516 -0.75016 0.00500 216 -0.73046 -0.73214 0.00168 218 -0.71634 -0.71284 -0.00350 220 -0.72327 -0.72273 -0.00054 222 -0.74186 -0.74619 0.00434 224 -0.84213 -0.83823 -0.00390 226 -0.75825 -0.77358 0.01533 228 -0.71867 -0.71280 -0.00587 230 -0.70829 -0.69964 -0.00864 232 -0.71043 -0.70721 -0.00323 234 -0.70922 -0.70156 -0.00767 236 -0.71420 -0.70507 -0.00913 238 -0.73985 -0.75512 0.01527 240 -0.82669 -0.82605 -0.00064 242 -0.85144 -0.84596 -0.00547 244 -0.78172 -0.79245 0.01073 246 -0.72285 -0.72395 0.00109 248 -0.70830 -0.69906 -0.00924 250 -0.71040 -0.70601 -0.00438 252 -0.71005 -0.70394 -0.00612 254 -0.71029 -0.70063 -0.00966 256 -0.72866 -0.73826 0.00960 258 -0.80583 -0.81038 0.00455 260 -0.91191 -0.91026 -0.00164 262 -0.86427 -0.85800 -0.00627 264 -0.75012 -0.75857 0.00845 266 -0.70989 -0.70467 -0.00522 268 -0.69936 -0.70651 0.00716 270 -0.69498 -0.70897 0.01399 272 -0.70688 -0.70176 -0.00512 274 -0.73543 -0.73853 0.00310 276 -0.83562 -0.83341 -0.00221 278 -0.90921 -0.90665 -0.00256 280 -0.88613 -0.87944 -0.00669 282 -0.77288 -0.78198 0.00911 284 -0.71617 -0.71146 -0.00471 286 -0.70329 -0.70379 0.00050 288 -0.69215 -0.71040 0.01825 290 -0.70551 -0.70183 -0.00368 292 -0.72496 -0.72270 -0.00225 294 -0.80319 -0.80747 0.00428 296 -0.90086 -0.89610 -0.00477 298 -0.86723 -0.85905 -0.00819 300 -0.78864 -0.79232 0.00367 302 -0.72862 -0.72576 -0.00287 304 -0.70798 -0.70461 -0.00337 306 -0.69794 -0.70762 0.00968 308 -0.70557 -0.70482 -0.00075 310 -0.72046 -0.71606 -0.00440 312 -0.76756 -0.77279 0.00523 314 -0.85349 -0.84660 -0.00689 316 -0.87544 -0.86691 -0.00853 318 -0.81210 -0.81200 -0.00010 320 -0.73851 -0.73871 0.00020 322 -0.71048 -0.70595 -0.00453 324 -0.69977 -0.70693 0.00715 326 -0.70267 -0.70582 0.00316 328 -0.71435 -0.70957 -0.00478 330 -0.75095 -0.75460 0.00365 332 -0.83463 -0.83053 -0.00410 334 -0.77043 -0.78280 0.01237 336 -0.75658 -0.76772 0.01114 338 -0.73552 -0.73615 0.00063 340 -0.71835 -0.71206 -0.00629 342 -0.70975 -0.70333 -0.00642 344 -0.70909 -0.70272 -0.00637 346 -0.71509 -0.70861 -0.00648 348 -0.73101 -0.72872 -0.00229 350 -0.75085 -0.76036 0.00951 352 -0.76941 -0.78178 0.01237 354 -0.76200 -0.77398 0.01199 356 -0.74022 -0.74415 0.00393 358 -0.72226 -0.71656 -0.00571 360 -0.71087 -0.70441 -0.00647 362 -0.70879 -0.70245 -0.00634 364 -0.71261 -0.70611 -0.00650 366 -0.72657 -0.72213 -0.00443 368 -0.74531 -0.75236 0.00704 370 -0.76646 -0.77877 0.01231 372 -0.72581 -0.72969 0.00388 374 -0.72454 -0.72576 0.00122 376 -0.72209 -0.72019 -0.00190 378 -0.71937 -0.71566 -0.00371 380 -0.71800 -0.71375 -0.00425 382 -0.71885 -0.71491 -0.00394 384 -0.72137 -0.71887 -0.00250 386 -0.72402 -0.72441 0.00039 388 -0.72561 -0.72901 0.00340 390 -0.72592 -0.73010 0.00418 392 -0.72498 -0.72701 0.00203 394 -0.72278 -0.72158 -0.00121 396 -0.71998 -0.71659 -0.00340 398 -0.71815 -0.71395 -0.00420 400 -0.71843 -0.71433 -0.00410 402 -0.72066 -0.71766 -0.00300 404 -0.72343 -0.72300 -0.00044 406 -0.72534 -0.72811 0.00277 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.67326E-02 ATOM 3 LARGEST SIGMA AT R(780)= 2.054 and MAX DIFF: 0.68625E-02 0.18824E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.75338 -0.75234 -0.00104 4 -0.75248 -0.75170 -0.00078 6 -0.75210 -0.75143 -0.00066 8 -0.75285 -0.75196 -0.00089 10 -0.75353 -0.75245 -0.00108 12 -0.75309 -0.75213 -0.00096 14 -0.75220 -0.75151 -0.00070 16 -0.75228 -0.75156 -0.00072 18 -0.75320 -0.75221 -0.00099 20 -0.75350 -0.75243 -0.00107 22 -0.75272 -0.75187 -0.00085 24 -0.75208 -0.75142 -0.00066 26 -0.75260 -0.75179 -0.00081 28 -0.75345 -0.75239 -0.00106 30 -0.75330 -0.75228 -0.00101 32 -0.75238 -0.75163 -0.00075 34 -0.75214 -0.75146 -0.00068 36 -0.75297 -0.75205 -0.00092 38 -0.77322 -0.77828 0.00505 40 -0.76905 -0.76961 0.00055 42 -0.76213 -0.75728 -0.00485 44 -0.76429 -0.76076 -0.00353 46 -0.77145 -0.77455 0.00309 48 -0.77256 -0.77688 0.00432 50 -0.76618 -0.76408 -0.00210 52 -0.76151 -0.75635 -0.00516 54 -0.76716 -0.76590 -0.00126 56 -0.77293 -0.77765 0.00472 58 -0.77074 -0.77305 0.00231 60 -0.76345 -0.75936 -0.00409 62 -0.76272 -0.75819 -0.00453 64 -0.76993 -0.77139 0.00146 66 -0.77315 -0.77812 0.00497 68 -0.76812 -0.76776 -0.00037 70 -0.76172 -0.75666 -0.00506 72 -0.76522 -0.76235 -0.00287 74 -0.77207 -0.77584 0.00377 76 -0.82255 -0.82574 0.00320 78 -0.77301 -0.77707 0.00407 80 -0.75878 -0.75656 -0.00221 82 -0.79017 -0.79659 0.00643 84 -0.83274 -0.83397 0.00122 86 -0.80384 -0.80969 0.00584 88 -0.76234 -0.76208 -0.00026 90 -0.76517 -0.76630 0.00114 92 -0.81062 -0.81569 0.00507 94 -0.83062 -0.83227 0.00166 96 -0.78381 -0.78988 0.00607 98 -0.75806 -0.75543 -0.00263 100 -0.77805 -0.78331 0.00525 102 -0.82717 -0.82950 0.00233 104 -0.81695 -0.82109 0.00415 106 -0.76871 -0.77135 0.00264 108 -0.76021 -0.75880 -0.00141 110 -0.79693 -0.80326 0.00633 112 -0.88464 -0.86840 -0.01624 114 -0.82042 -0.82056 0.00013 116 -0.75605 -0.75255 -0.00349 118 -0.76979 -0.77174 0.00195 120 -0.85656 -0.84783 -0.00873 122 -0.87416 -0.86070 -0.01346 124 -0.78584 -0.79004 0.00419 126 -0.75245 -0.74739 -0.00506 128 -0.79624 -0.80009 0.00384 130 -0.87994 -0.86494 -0.01500 132 -0.84535 -0.83957 -0.00578 134 -0.76402 -0.76403 0.00001 136 -0.75949 -0.75757 -0.00192 138 -0.83311 -0.83039 -0.00272 140 -0.88346 -0.86753 -0.01593 142 -0.80793 -0.81036 0.00243 144 -0.75368 -0.74913 -0.00455 146 -0.77701 -0.78050 0.00348 148 -0.86629 -0.85494 -0.01134 150 -0.81715 -0.82485 0.00769 152 -0.76843 -0.77048 0.00205 154 -0.75130 -0.74758 -0.00372 156 -0.78279 -0.79229 0.00950 158 -0.82952 -0.83404 0.00452 160 -0.79615 -0.80691 0.01077 162 -0.75724 -0.75374 -0.00350 164 -0.76089 -0.75846 -0.00244 166 -0.80345 -0.81362 0.01017 168 -0.82690 -0.83214 0.00524 170 -0.77727 -0.78479 0.00752 172 -0.74986 -0.74631 -0.00355 174 -0.77255 -0.77745 0.00490 176 -0.82270 -0.82905 0.00635 178 -0.81060 -0.81965 0.00905 180 -0.76462 -0.76409 -0.00053 182 -0.75390 -0.75008 -0.00382 184 -0.78915 -0.79974 0.01059 186 -0.78241 -0.77905 -0.00336 188 -0.77575 -0.77354 -0.00221 190 -0.76565 -0.76571 0.00006 192 -0.76911 -0.76792 -0.00119 194 -0.77933 -0.77668 -0.00265 196 -0.78121 -0.77816 -0.00305 198 -0.77181 -0.77003 -0.00179 200 -0.76457 -0.76512 0.00055 202 -0.77315 -0.77118 -0.00197 204 -0.78186 -0.77865 -0.00321 206 -0.77820 -0.77573 -0.00248 208 -0.76781 -0.76703 -0.00078 210 -0.76663 -0.76629 -0.00034 212 -0.77700 -0.77467 -0.00233 214 -0.78227 -0.77895 -0.00332 216 -0.77446 -0.77237 -0.00210 218 -0.76494 -0.76532 0.00038 220 -0.77046 -0.76893 -0.00153 222 -0.78035 -0.77750 -0.00285 224 -0.77306 -0.77152 -0.00154 226 -0.78675 -0.78637 -0.00038 228 -0.79118 -0.79263 0.00145 230 -0.78184 -0.78041 -0.00142 232 -0.77024 -0.76901 -0.00123 234 -0.77812 -0.77642 -0.00170 236 -0.79006 -0.79095 0.00089 238 -0.78916 -0.78966 0.00049 240 -0.77630 -0.77459 -0.00171 242 -0.77084 -0.76952 -0.00131 244 -0.78361 -0.78246 -0.00115 246 -0.79141 -0.79298 0.00157 248 -0.78526 -0.78447 -0.00079 250 -0.77179 -0.77037 -0.00142 252 -0.77459 -0.77294 -0.00165 254 -0.78806 -0.78812 0.00006 256 -0.79073 -0.79195 0.00121 258 -0.77999 -0.77838 -0.00161 260 -0.78985 -0.79147 0.00162 262 -0.79542 -0.79679 0.00137 264 -0.80306 -0.80435 0.00129 266 -0.80094 -0.80222 0.00128 268 -0.79227 -0.79376 0.00149 270 -0.79076 -0.79233 0.00157 272 -0.79889 -0.80018 0.00130 274 -0.80363 -0.80493 0.00129 276 -0.79775 -0.79907 0.00131 278 -0.79026 -0.79186 0.00160 280 -0.79323 -0.79468 0.00145 282 -0.80179 -0.80308 0.00128 284 -0.80251 -0.80379 0.00128 286 -0.79429 -0.79570 0.00141 288 -0.78995 -0.79157 0.00162 290 -0.79659 -0.79792 0.00134 292 -0.80344 -0.80473 0.00129 294 -0.79996 -0.80124 0.00129 296 -0.79143 -0.79297 0.00153 298 -0.79507 -0.79726 0.00219 300 -0.79797 -0.79612 -0.00185 302 -0.79891 -0.79564 -0.00327 304 -0.79691 -0.79658 -0.00033 306 -0.79450 -0.79746 0.00296 308 -0.79612 -0.79689 0.00076 310 -0.79867 -0.79577 -0.00290 312 -0.79848 -0.79587 -0.00262 314 -0.79574 -0.79703 0.00129 316 -0.79462 -0.79742 0.00280 318 -0.79729 -0.79642 -0.00087 320 -0.79896 -0.79561 -0.00335 322 -0.79765 -0.79627 -0.00138 324 -0.79481 -0.79735 0.00254 326 -0.79539 -0.79716 0.00177 328 -0.79825 -0.79599 -0.00226 330 -0.79881 -0.79569 -0.00312 332 -0.79652 -0.79674 0.00022 334 -0.78692 -0.78644 -0.00048 336 -0.78675 -0.78550 -0.00125 338 -0.78631 -0.78417 -0.00214 340 -0.78646 -0.78454 -0.00191 342 -0.78686 -0.78604 -0.00083 344 -0.78690 -0.78629 -0.00061 346 -0.78658 -0.78490 -0.00168 348 -0.78626 -0.78407 -0.00220 350 -0.78665 -0.78510 -0.00155 352 -0.78691 -0.78637 -0.00054 354 -0.78684 -0.78587 -0.00096 356 -0.78640 -0.78439 -0.00201 358 -0.78635 -0.78427 -0.00208 360 -0.78680 -0.78569 -0.00110 362 -0.78692 -0.78642 -0.00050 364 -0.78670 -0.78530 -0.00140 366 -0.78628 -0.78410 -0.00218 368 -0.78652 -0.78472 -0.00181 370 -0.78689 -0.78618 -0.00071 372 -0.78061 -0.78260 0.00200 374 -0.78060 -0.78251 0.00190 376 -0.78060 -0.78246 0.00186 378 -0.78060 -0.78254 0.00194 380 -0.78061 -0.78262 0.00201 382 -0.78061 -0.78257 0.00196 384 -0.78060 -0.78248 0.00187 386 -0.78060 -0.78248 0.00188 388 -0.78061 -0.78258 0.00198 390 -0.78061 -0.78262 0.00201 392 -0.78060 -0.78253 0.00193 394 -0.78060 -0.78246 0.00186 396 -0.78060 -0.78252 0.00191 398 -0.78061 -0.78261 0.00200 400 -0.78061 -0.78259 0.00199 402 -0.78060 -0.78249 0.00189 404 -0.78060 -0.78247 0.00187 406 -0.78060 -0.78256 0.00195 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.41325E-02 ATOM 4 LARGEST SIGMA AT R(781)= 2.340 and MAX DIFF: 0.41325E-02 0.16240E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.76615E+00 0.00000E+00 -0.76615E+00 0.00000E+00 0 0 1 -0.20671E-02 -0.50089E-16 -0.20671E-02 -0.50089E-16 0 0 2 -0.41757E-01 -0.39290E-16 -0.41757E-01 -0.39290E-16 0 0 3 0.37799E-02 -0.15622E-16 0.37799E-02 -0.15622E-16 0 0 4 0.30901E-02 -0.17332E-16 0.30901E-02 -0.17332E-16 0 0 5 -0.72692E-02 -0.71058E-17 -0.72692E-02 -0.71058E-17 0 0 6 0.40491E-02 -0.61679E-17 0.40491E-02 -0.61679E-17 0 0 7 -0.63951E-04 0.38569E-17 -0.63951E-04 0.38569E-17 0 0 8 0.24760E-02 0.18442E-16 0.24760E-02 0.18442E-16 0 0 9 -0.98782E-03 -0.17482E-17 -0.98782E-03 -0.17482E-17 0 0 10 0.72054E-03 -0.49343E-18 0.72054E-03 -0.49343E-18 0 0 11 -0.55501E-03 -0.49054E-17 -0.55501E-03 -0.49054E-17 0 0 12 0.42939E-03 0.31765E-17 0.42939E-03 0.31765E-17 0 0 13 -0.25093E-03 -0.66563E-17 -0.25093E-03 -0.66563E-17 0 0 14 0.22499E-03 0.82245E-17 0.22499E-03 0.82245E-17 0 0 15 -0.20344E-03 -0.74555E-17 -0.20344E-03 -0.74555E-17 0 0 16 0.16824E-03 -0.22336E-16 0.16824E-03 -0.22336E-16 0 0 17 -0.81667E-04 -0.78177E-17 -0.81667E-04 -0.78177E-17 0 0 18 0.24176E-04 -0.34510E-17 0.24176E-04 -0.34510E-17 0 0 19 0.10758E-03 0.13739E-16 0.10758E-03 0.13739E-16 0 0 20 -0.13605E-03 0.56059E-17 -0.13605E-03 0.56059E-17 0 0 21 0.13743E-03 -0.47570E-17 0.13743E-03 -0.47570E-17 0 0 22 -0.91438E-04 -0.10381E-16 -0.91438E-04 -0.10381E-16 0 0 23 0.60749E-04 -0.51796E-17 0.60749E-04 -0.51796E-17 0 0 24 -0.61334E-04 0.15420E-16 -0.61334E-04 0.15420E-16 0 0 25 0.62813E-04 0.11862E-16 0.62813E-04 0.11862E-16 0 0 26 -0.71961E-04 0.26522E-17 -0.71961E-04 0.26522E-17 0 0 27 0.56481E-04 -0.34714E-17 0.56481E-04 -0.34714E-17 0 0 28 -0.32962E-04 0.38179E-16 -0.32962E-04 0.38179E-16 0 0 29 0.12628E-04 0.31357E-16 0.12628E-04 0.31357E-16 0 0 30 -0.18550E-05 0.47246E-16 -0.18550E-05 0.47246E-16 0 0 31 0.29756E-05 0.52159E-16 0.29756E-05 0.52159E-16 0 0 32 -0.28246E-05 0.31580E-16 -0.28246E-05 0.31580E-16 0 0 33 0.23519E-05 -0.73944E-16 0.23519E-05 -0.73944E-16 0 0 34 0.47734E-05 -0.62419E-16 0.47734E-05 -0.62419E-16 0 0 35 -0.11743E-04 -0.48034E-16 -0.11743E-04 -0.48034E-16 0 0 36 0.15273E-04 -0.62404E-16 0.15273E-04 -0.62404E-16 0 0 37 -0.15461E-04 -0.61806E-17 -0.15461E-04 -0.61806E-17 0 0 38 0.12901E-04 0.30223E-16 0.12901E-04 0.30223E-16 0 0 39 -0.11425E-04 -0.27492E-16 -0.11425E-04 -0.27492E-16 0 0 40 0.10877E-04 -0.35774E-17 0.10877E-04 -0.35774E-17 0 0 41 -0.11589E-04 0.45359E-16 -0.11589E-04 0.45359E-16 0 0 42 0.11763E-04 -0.38303E-16 0.11763E-04 -0.38303E-16 0 0 43 -0.10609E-04 0.28016E-16 -0.10609E-04 0.28016E-16 0 0 44 0.87515E-05 0.66398E-16 0.87515E-05 0.66398E-16 0 0 45 -0.67546E-05 -0.31710E-16 -0.67546E-05 -0.31710E-16 0 0 46 0.54420E-05 0.32092E-16 0.54420E-05 0.32092E-16 0 0 47 -0.46845E-05 0.64755E-16 -0.46845E-05 0.64755E-16 0 0 48 0.42203E-05 -0.22320E-16 0.42203E-05 -0.22320E-16 0 0 49 -0.35981E-05 0.25057E-16 -0.35981E-05 0.25057E-16 0 0 50 0.27424E-05 0.36947E-16 0.27424E-05 0.36947E-16 0 0 51 -0.19044E-05 -0.52077E-16 -0.19044E-05 -0.52077E-16 0 0 52 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-0.61334E-04 -0.15173E-16 0 0105 0.60749E-04 0.56995E-17 0.60749E-04 0.56995E-17 0 0106 -0.91438E-04 0.88201E-17 -0.91438E-04 0.88201E-17 0 0107 0.13743E-03 0.52562E-17 0.13743E-03 0.52562E-17 0 0108 -0.13605E-03 -0.55203E-17 -0.13605E-03 -0.55203E-17 0 0109 0.10758E-03 -0.12975E-16 0.10758E-03 -0.12975E-16 0 0110 0.24176E-04 -0.15034E-18 0.24176E-04 -0.15034E-18 0 0111 -0.81667E-04 0.82419E-17 -0.81667E-04 0.82419E-17 0 0112 0.16824E-03 0.22320E-16 0.16824E-03 0.22320E-16 0 0113 -0.20344E-03 0.76558E-17 -0.20344E-03 0.76558E-17 0 0114 0.22499E-03 -0.95671E-17 0.22499E-03 -0.95671E-17 0 0115 -0.25093E-03 0.65954E-17 -0.25093E-03 0.65954E-17 0 0116 0.42939E-03 -0.31542E-17 0.42939E-03 -0.31542E-17 0 0117 -0.55501E-03 0.42536E-17 -0.55501E-03 0.42536E-17 0 0118 0.72054E-03 0.38118E-17 0.72054E-03 0.38118E-17 0 0119 -0.98782E-03 0.41873E-18 -0.98782E-03 0.41873E-18 0 0120 0.24760E-02 -0.18658E-16 0.24760E-02 -0.18658E-16 0 0121 -0.63951E-04 -0.52890E-17 -0.63951E-04 -0.52890E-17 0 0122 0.40491E-02 0.74632E-17 0.40491E-02 0.74632E-17 0 0123 -0.72692E-02 -0.38742E-18 -0.72692E-02 -0.38742E-18 0 0124 0.30901E-02 0.16653E-16 0.30901E-02 0.16653E-16 0 0125 0.37799E-02 0.17973E-16 0.37799E-02 0.17973E-16 0 0126 -0.41757E-01 0.54648E-16 -0.41757E-01 0.54648E-16 0 0127 -0.20671E-02 0.48520E-16 -0.20671E-02 0.48520E-16 v-mean, v0,u0 (6.996493066687916E-002,-1.858487673152298E-017) (3.837979327536239E-003,-1.858487673152298E-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 : -527.094482 1875.813036 SPHERE CHARGE L= 2 : 0.000062 -0.000854 SPHERE CHARGE L= 3 : 0.008115 0.005101 SPHERE CHARGE L= 4 : 0.000263 0.000266 SPHERE CHARGE L= 4 : 0.000505 -0.000892 SPHERE CHARGE L= 5 : 0.000093 0.000106 SPHERE CHARGE L= 6 : 0.000018 0.000018 SPHERE CHARGE L= 6 : 0.000092 0.000103 SPHERE CHARGE TOTAL= -527.085335 SPHERE= 2 Fe L= 0 : -527.094482 1875.813036 SPHERE CHARGE L= 2 : 0.000062 -0.000854 SPHERE CHARGE L= 3 : 0.008115 0.005101 SPHERE CHARGE L= 4 : 0.000263 0.000266 SPHERE CHARGE L= 4 : 0.000505 -0.000892 SPHERE CHARGE L= 5 : 0.000093 0.000106 SPHERE CHARGE L= 6 : 0.000018 0.000018 SPHERE CHARGE L= 6 : 0.000092 0.000103 SPHERE CHARGE TOTAL= -527.085335 SPHERE= 3 P L= 0 : -145.154653 469.596237 SPHERE CHARGE L= 1 : 0.000401 -0.000603 SPHERE CHARGE L= 2 : 0.000039 -0.000045 SPHERE CHARGE L= 3 : 0.000320 -0.000785 SPHERE CHARGE L= 4 : 0.000070 0.000062 SPHERE CHARGE L= 4 : 0.000093 0.000048 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000057 0.000068 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -145.153663 SPHERE= 4 P L= 0 : -145.154653 469.596237 SPHERE CHARGE L= 1 : 0.000401 -0.000603 SPHERE CHARGE L= 2 : 0.000039 -0.000045 SPHERE CHARGE L= 3 : 0.000320 -0.000785 SPHERE CHARGE L= 4 : 0.000070 0.000062 SPHERE CHARGE L= 4 : 0.000093 0.000048 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000057 0.000068 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -145.153663 SPHERE= 5 O L= 0 : -38.187824 88.351969 SPHERE CHARGE L= 2 : 0.000029 0.000009 SPHERE CHARGE L= 3 : 0.004386 0.006860 SPHERE CHARGE L= 4 : 0.000269 0.000404 SPHERE CHARGE L= 4 : 0.000341 0.000523 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= -38.182714 SPHERE= 6 O L= 0 : -38.187824 88.351969 SPHERE CHARGE L= 2 : 0.000029 0.000009 SPHERE CHARGE L= 3 : 0.004386 0.006860 SPHERE CHARGE L= 4 : 0.000269 0.000404 SPHERE CHARGE L= 4 : 0.000341 0.000523 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= -38.182714 SPHERE= 7 La L= 0 : -3212.970744 13785.049480 SPHERE CHARGE L= 1 : 0.000069 0.000003 SPHERE CHARGE L= 2 : -0.000001 -0.000007 SPHERE CHARGE L= 3 : -0.000031 -0.000268 SPHERE CHARGE L= 4 : -0.000024 -0.000184 SPHERE CHARGE L= 4 : -0.000019 -0.000161 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000006 -0.000361 SPHERE CHARGE L= 6 : 0.000001 -0.000016 SPHERE CHARGE L= 6 : 0.000005 -0.000051 SPHERE CHARGE TOTAL= -3212.970750 SPHERE= 8 La L= 0 : -3212.970744 13785.049480 SPHERE CHARGE L= 1 : 0.000069 0.000003 SPHERE CHARGE L= 2 : -0.000001 -0.000007 SPHERE CHARGE L= 3 : -0.000031 -0.000268 SPHERE CHARGE L= 4 : -0.000024 -0.000184 SPHERE CHARGE L= 4 : -0.000019 -0.000161 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000006 -0.000361 SPHERE CHARGE L= 6 : 0.000001 -0.000016 SPHERE CHARGE L= 6 : 0.000005 -0.000051 SPHERE CHARGE TOTAL= -3212.970750 PLANE WAVE CONTRIBUTION TOTAL= -1.058050 2. CONSTANT TERMS (H) SPHERE 1 Fe = -19.033460 SPHERE 2 P = -18.389724 SPHERE 3 O = -0.982088 SPHERE 4 La = -89.244013 -------------------------------------------------------------------------------- TOTAL VALUE = -7975.492259 (H) :DEN : DENSITY INTEGRALS = -15950.984518 :DEN : DENSITY INTEGRALS = -15950.984518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20756 -0.34487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63505 0.20756 -0.84261 v5,v5c,v5x -1.15844 -0.34487 -0.81357 :VZERY:v0,v0c,v0x -0.76615 0.00000 -0.76615 v5,v5c,v5x -0.76615 0.00000 -0.76615 :VZERX:v0,v0c,v0x 0.35609 0.99919 -0.64310 v5,v5c,v5x 0.35609 0.99919 -0.64310 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.9 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.1 3. PERCENT TIME XCPOT SPHERES : 2.6 53. PERCENT TIME XCPOT INTERST : 1.5 31. PERCENT TIME TOTAL ENERGY : 0.2 4. PERCENT TIME REAN0, REAN3 : 0.17 0.01 TIME REANALYSE : 0.2 4. PERCENT