-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: blebleble LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.01782 11.31152 5.44657 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 27 NOT EQUIV ATOM Fe 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: 0.000 0.000 0.000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.500 0.500 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: 0.176 0.362 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.676 0.138 0.500 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 3 POSITION: 0.324 0.862 0.500 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 4 POSITION: 0.824 0.638 0.000 -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: 3 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 80 90 48 Factor: 2.00 :FFT local FFT-parameters: 80 90 48 :FFT allocation of cfft,cfft1,ust,fft: 33 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe Z=26.00 LM= 16 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.204545761 0.000000000 L= 2 M= 0 SPHERE MM = 0.209665101 0.000000000 L= 2 M= 2 SPHERE MM = 0.010524387 -0.018747261 L= 4 M= 0 SPHERE MM = 0.408823316 0.000000000 L= 4 M= 2 SPHERE MM = -0.441469270 -0.489065525 L= 4 M= 4 SPHERE MM = 0.056216292 -0.484773781 L= 6 M= 0 SPHERE MM = -0.087901423 0.000000000 L= 6 M= 2 SPHERE MM = 0.388391653 0.473436197 L= 6 M= 4 SPHERE MM = 0.098070663 -0.296402620 L= 6 M= 6 SPHERE MM = -0.140647200 0.164237100 L= 2 M=-2 SPHERE MM = 0.010524387 0.018747261 L= 4 M=-2 SPHERE MM = -0.441469270 0.489065525 L= 4 M=-4 SPHERE MM = 0.056216292 0.484773781 L= 6 M=-2 SPHERE MM = 0.388391653 -0.473436197 L= 6 M=-4 SPHERE MM = 0.098070663 0.296402620 L= 6 M=-6 SPHERE MM = -0.140647200 -0.164237100 ATOM= 2 As Z=33.00 LM= 28 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = 0.672988633 0.000000000 L= 1 M= 1 SPHERE MM = 0.004368632 0.003805253 L= 2 M= 0 SPHERE MM = 0.082542167 0.000000000 L= 2 M= 2 SPHERE MM = -0.001073932 0.058714536 L= 3 M= 1 SPHERE MM = 0.125863878 -0.048182264 L= 3 M= 3 SPHERE MM = 0.114670642 -0.142658193 L= 4 M= 0 SPHERE MM = -0.065699041 0.000000000 L= 4 M= 2 SPHERE MM = -0.052777578 0.075533216 L= 4 M= 4 SPHERE MM = 0.075345130 -0.025994383 L= 5 M= 1 SPHERE MM = -0.049612321 -0.001600849 L= 5 M= 3 SPHERE MM = -0.025322031 0.002255022 L= 5 M= 5 SPHERE MM = 0.021066439 0.009001233 L= 6 M= 0 SPHERE MM = -0.020797438 0.000000000 L= 6 M= 2 SPHERE MM = 0.012504142 -0.026272838 L= 6 M= 4 SPHERE MM = -0.020685943 0.040035399 L= 6 M= 6 SPHERE MM = 0.015543622 0.046161255 L= 1 M=-1 SPHERE MM = -0.004368632 0.003805253 L= 2 M=-2 SPHERE MM = -0.001073932 -0.058714536 L= 3 M=-1 SPHERE MM = -0.125863878 -0.048182264 L= 3 M=-3 SPHERE MM = -0.114670642 -0.142658193 L= 4 M=-2 SPHERE MM = -0.052777578 -0.075533216 L= 4 M=-4 SPHERE MM = 0.075345130 0.025994383 L= 5 M=-1 SPHERE MM = 0.049612321 -0.001600849 L= 5 M=-3 SPHERE MM = 0.025322031 0.002255022 L= 5 M=-5 SPHERE MM = -0.021066439 0.009001233 L= 6 M=-2 SPHERE MM = 0.012504142 0.026272838 L= 6 M=-4 SPHERE MM = -0.020685943 -0.040035399 L= 6 M=-6 SPHERE MM = 0.015543622 -0.046161255 ATOM= 1 Fe Z=26.00 LM= 16 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.874377090 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.179903734 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.002837248 0.027690669 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.268365474 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.475236256 0.542964617 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.069538780 0.575585190 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.081152046 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.383357364 -0.466498550 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.097907845 0.292700964 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.138955608 -0.162909755 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.002837248 -0.027690669 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.475236256 -0.542964617 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.069538780 -0.575585190 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.383357364 0.466498550 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.097907845 -0.292700964 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.138955608 0.162909755 ATOM= 2 As Z=33.00 LM= 28 POSITION= 0.176 0.362 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.993538926 0.000000000 L= 1 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.004640927 -0.008057985 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.087440512 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000147027 -0.062588414 L= 3 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.128853621 0.049528918 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.117086738 0.145730843 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.065878772 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.052241118 -0.075729772 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.075158323 0.025877816 L= 5 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.048455116 0.002430940 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.024950943 -0.003003536 L= 5 M= 5 PLANE WAVE MULTIPOLMOMENT = -0.021807413 -0.009508399 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.021018544 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.012379418 0.026233447 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.020712111 -0.039571987 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = -0.015566883 -0.045881916 L= 1 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.004640927 -0.008057985 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000147027 0.062588414 L= 3 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.128853621 0.049528918 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.117086738 0.145730843 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.052241118 0.075729772 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.075158323 -0.025877816 L= 5 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.048455116 0.002430940 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.024950943 -0.003003536 L= 5 M=-5 PLANE WAVE MULTIPOLMOMENT = 0.021807413 -0.009508399 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.012379418 -0.026233447 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.020712111 0.039571987 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = -0.015566883 0.045881916 ATOM= 1 Fe Z=26.00 LM= 16 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.078922851 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.029761367 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.013361635 0.008943408 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.140457841 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.033766986 0.053899092 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.013322487 0.090811409 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.006749377 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = 0.005034289 0.006937648 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000162818 -0.003701656 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.001691592 0.001327345 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.013361635 -0.008943408 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.033766986 -0.053899092 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.013322487 -0.090811409 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = 0.005034289 -0.006937648 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000162818 0.003701656 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.001691592 -0.001327345 ATOM= 2 As Z=33.00 LM= 28 POSITION= 0.176 0.362 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.666527559 0.000000000 L= 1 M= 1 PSEUDO MULTIPOLMOMENT = -0.000272294 -0.004252732 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.004898345 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = -0.000926905 -0.003873878 L= 3 M= 1 PSEUDO MULTIPOLMOMENT = -0.002989743 0.001346654 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = -0.002416097 0.003072650 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000179730 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = -0.000536461 -0.000196555 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000186807 -0.000116567 L= 5 M= 1 PSEUDO MULTIPOLMOMENT = -0.001157205 0.000830091 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000371088 -0.000748515 L= 5 M= 5 PSEUDO MULTIPOLMOMENT = -0.000740974 -0.000507166 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000221106 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = 0.000124724 -0.000039391 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000026168 0.000463412 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000023261 0.000279339 L= 1 M=-1 PSEUDO MULTIPOLMOMENT = 0.000272294 -0.004252732 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = -0.000926905 0.003873878 L= 3 M=-1 PSEUDO MULTIPOLMOMENT = 0.002989743 0.001346654 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = 0.002416097 0.003072650 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = -0.000536461 0.000196555 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000186807 0.000116567 L= 5 M=-1 PSEUDO MULTIPOLMOMENT = 0.001157205 0.000830091 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000371088 -0.000748515 L= 5 M=-5 PSEUDO MULTIPOLMOMENT = 0.000740974 -0.000507166 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = 0.000124724 0.000039391 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000026168 -0.000463412 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000023261 -0.000279339 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 =28.19070 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 41 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55933E+00 :EFG001: EFG = 8.98702 *10**21 V / m**2 V20 TOT/SRF= 7.78299 -0.05939 V22 TOT/SRF= 3.20268 0.02830 V22M TOT/SRF= -2.44234 -0.07164 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29084 -2.44234 0.00000 -0.46584 0.00000 0.00000 -2.44234 -7.69619 0.00000 0.00000 -8.52118 0.00000 0.00000 0.00000 8.98702 0.00000 0.00000 8.98702 MAIN DIRECTIONS OF THE EFG 1.0000 0.3378 0.0000 -0.3378 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.7 :ETA001: ASYMM. ETA = 0.89633 amass, r0: 74.9000015258789 9.559009111652138E-005 nuc: 49 ATOMNUMBER= 2 As VCOUL-ZERO = 0.30794E+00 :EFG002: EFG = -16.58877 *10**21 V / m**2 V20 TOT/SRF= 11.29920 0.02396 V22 TOT/SRF= 2.19588 0.02573 V22M TOT/SRF= -9.82272 -0.00537 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.32771 -9.82272 0.00000 3.54157 0.00000 0.00000 -9.82272 -8.71948 0.00000 0.00000 -16.58877 0.00000 0.00000 0.00000 13.04719 0.00000 0.00000 13.04719 MAIN DIRECTIONS OF THE EFG 1.0000 0.8011 0.0000 -0.8011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 38.7 :ETA002: ASYMM. ETA = 0.57302 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.75245 -0.75574 0.00330 4 -0.74243 -0.74451 0.00208 6 -0.73467 -0.73598 0.00131 8 -0.73255 -0.73362 0.00107 10 -0.73697 -0.73832 0.00135 12 -0.74603 -0.74826 0.00223 14 -0.75575 -0.75929 0.00354 16 -0.76177 -0.76636 0.00459 18 -0.76139 -0.76600 0.00461 20 -0.75478 -0.75840 0.00362 22 -0.74489 -0.74725 0.00235 24 -0.73617 -0.73763 0.00145 26 -0.73245 -0.73353 0.00108 28 -0.73531 -0.73654 0.00123 30 -0.74353 -0.74548 0.00196 32 -0.75351 -0.75671 0.00320 34 -0.76080 -0.76520 0.00440 36 -0.76213 -0.76685 0.00472 38 -0.81301 -0.81032 -0.00269 40 -0.76814 -0.76117 -0.00698 42 -0.72462 -0.72028 -0.00434 44 -0.70369 -0.70143 -0.00225 46 -0.70824 -0.70580 -0.00245 48 -0.73864 -0.73300 -0.00564 50 -0.78549 -0.77879 -0.00670 52 -0.82512 -0.82439 -0.00074 54 -0.83942 -0.84256 0.00315 56 -0.82174 -0.82078 -0.00096 58 -0.78023 -0.77361 -0.00662 60 -0.73394 -0.72868 -0.00527 62 -0.70642 -0.70392 -0.00250 64 -0.70476 -0.70257 -0.00219 66 -0.72871 -0.72410 -0.00461 68 -0.77355 -0.76634 -0.00721 70 -0.81703 -0.81455 -0.00248 72 -0.83884 -0.84173 0.00290 74 -0.82893 -0.82959 0.00066 76 -0.82338 -0.81350 -0.00988 78 -0.73687 -0.73965 0.00278 80 -0.70474 -0.71249 0.00775 82 -0.70855 -0.71213 0.00359 84 -0.71233 -0.72188 0.00955 86 -0.76744 -0.76417 -0.00328 88 -0.85347 -0.84623 -0.00723 90 -0.90792 -0.91584 0.00792 92 -0.90401 -0.91153 0.00752 94 -0.84419 -0.83627 -0.00793 96 -0.75627 -0.75402 -0.00225 98 -0.70642 -0.71542 0.00900 100 -0.70791 -0.71136 0.00345 102 -0.70924 -0.71765 0.00841 104 -0.74724 -0.74915 0.00191 106 -0.83351 -0.82400 -0.00951 108 -0.89907 -0.90367 0.00460 110 -0.91094 -0.92081 0.00986 112 -0.86432 -0.85560 -0.00871 114 -0.76313 -0.76731 0.00418 116 -0.74939 -0.75705 0.00766 118 -0.80614 -0.79475 -0.01139 120 -0.80088 -0.79214 -0.00874 122 -0.74960 -0.76329 0.01369 124 -0.80215 -0.79730 -0.00486 126 -0.89421 -0.89050 -0.00371 128 -0.92839 -0.93775 0.00936 130 -0.88503 -0.88064 -0.00439 132 -0.78805 -0.78403 -0.00402 134 -0.73830 -0.75166 0.01336 136 -0.79565 -0.78644 -0.00922 138 -0.80934 -0.79829 -0.01105 140 -0.75955 -0.76764 0.00809 142 -0.77735 -0.78053 0.00318 144 -0.87506 -0.86696 -0.00809 146 -0.92714 -0.93555 0.00841 148 -0.90234 -0.90296 0.00062 150 -0.76783 -0.76592 -0.00191 152 -0.76064 -0.76430 0.00366 154 -0.86871 -0.86294 -0.00577 156 -0.91429 -0.91907 0.00478 158 -0.85485 -0.84630 -0.00855 160 -0.75508 -0.76509 0.01000 162 -0.80180 -0.79356 -0.00824 164 -0.86752 -0.86533 -0.00219 166 -0.86252 -0.86051 -0.00201 168 -0.79060 -0.78305 -0.00755 170 -0.74299 -0.75279 0.00980 172 -0.84404 -0.83522 -0.00882 174 -0.91278 -0.91747 0.00470 176 -0.87782 -0.87247 -0.00534 178 -0.77348 -0.77679 0.00331 180 -0.77943 -0.77705 -0.00238 182 -0.85688 -0.85117 -0.00571 184 -0.87094 -0.87145 0.00052 186 -0.76980 -0.77102 0.00122 188 -0.73193 -0.73891 0.00697 190 -0.84457 -0.83125 -0.01332 192 -0.94507 -0.95856 0.01350 194 -0.93570 -0.94287 0.00717 196 -0.82482 -0.81006 -0.01476 198 -0.73616 -0.74675 0.01059 200 -0.79519 -0.79592 0.00074 202 -0.82758 -0.83412 0.00654 204 -0.78780 -0.78888 0.00108 206 -0.72815 -0.73680 0.00866 208 -0.81135 -0.79767 -0.01367 210 -0.92758 -0.93481 0.00723 212 -0.95025 -0.96372 0.01347 214 -0.85753 -0.84362 -0.01391 216 -0.74119 -0.74951 0.00832 218 -0.77771 -0.77904 0.00132 220 -0.82639 -0.83214 0.00576 222 -0.80352 -0.80601 0.00249 224 -0.76783 -0.76592 -0.00191 226 -0.76064 -0.76430 0.00366 228 -0.86871 -0.86294 -0.00577 230 -0.91429 -0.91907 0.00478 232 -0.85485 -0.84630 -0.00855 234 -0.75508 -0.76509 0.01000 236 -0.80180 -0.79356 -0.00824 238 -0.86752 -0.86533 -0.00219 240 -0.86252 -0.86051 -0.00201 242 -0.79060 -0.78305 -0.00755 244 -0.74299 -0.75279 0.00980 246 -0.84404 -0.83522 -0.00882 248 -0.91278 -0.91747 0.00470 250 -0.87782 -0.87247 -0.00534 252 -0.77348 -0.77679 0.00331 254 -0.77943 -0.77705 -0.00238 256 -0.85688 -0.85117 -0.00571 258 -0.87094 -0.87145 0.00052 260 -0.86432 -0.85560 -0.00871 262 -0.76313 -0.76731 0.00418 264 -0.74939 -0.75705 0.00766 266 -0.80614 -0.79475 -0.01139 268 -0.80088 -0.79214 -0.00874 270 -0.74960 -0.76329 0.01369 272 -0.80215 -0.79730 -0.00486 274 -0.89421 -0.89050 -0.00371 276 -0.92839 -0.93775 0.00936 278 -0.88503 -0.88064 -0.00439 280 -0.78805 -0.78403 -0.00402 282 -0.73830 -0.75166 0.01336 284 -0.79565 -0.78644 -0.00922 286 -0.80934 -0.79829 -0.01105 288 -0.75955 -0.76764 0.00809 290 -0.77735 -0.78053 0.00318 292 -0.87506 -0.86696 -0.00809 294 -0.92714 -0.93555 0.00841 296 -0.90234 -0.90296 0.00062 298 -0.82338 -0.81350 -0.00988 300 -0.73687 -0.73965 0.00278 302 -0.70474 -0.71249 0.00775 304 -0.70855 -0.71213 0.00359 306 -0.71233 -0.72188 0.00955 308 -0.76744 -0.76417 -0.00328 310 -0.85347 -0.84623 -0.00723 312 -0.90792 -0.91584 0.00792 314 -0.90401 -0.91153 0.00752 316 -0.84419 -0.83627 -0.00793 318 -0.75627 -0.75402 -0.00225 320 -0.70642 -0.71542 0.00900 322 -0.70791 -0.71136 0.00345 324 -0.70924 -0.71765 0.00841 326 -0.74724 -0.74915 0.00191 328 -0.83351 -0.82400 -0.00951 330 -0.89907 -0.90367 0.00460 332 -0.91094 -0.92081 0.00986 334 -0.81301 -0.81032 -0.00269 336 -0.76814 -0.76117 -0.00698 338 -0.72462 -0.72028 -0.00434 340 -0.70369 -0.70143 -0.00225 342 -0.70824 -0.70580 -0.00245 344 -0.73864 -0.73300 -0.00564 346 -0.78549 -0.77879 -0.00670 348 -0.82512 -0.82439 -0.00074 350 -0.83942 -0.84256 0.00315 352 -0.82174 -0.82078 -0.00096 354 -0.78023 -0.77361 -0.00662 356 -0.73394 -0.72868 -0.00527 358 -0.70642 -0.70392 -0.00250 360 -0.70476 -0.70257 -0.00219 362 -0.72871 -0.72410 -0.00461 364 -0.77355 -0.76634 -0.00721 366 -0.81703 -0.81455 -0.00248 368 -0.83884 -0.84173 0.00290 370 -0.82893 -0.82959 0.00066 372 -0.75245 -0.75574 0.00330 374 -0.74243 -0.74451 0.00208 376 -0.73467 -0.73598 0.00131 378 -0.73255 -0.73362 0.00107 380 -0.73697 -0.73832 0.00135 382 -0.74603 -0.74826 0.00223 384 -0.75575 -0.75929 0.00354 386 -0.76177 -0.76636 0.00459 388 -0.76139 -0.76600 0.00461 390 -0.75478 -0.75840 0.00362 392 -0.74489 -0.74725 0.00235 394 -0.73617 -0.73763 0.00145 396 -0.73245 -0.73353 0.00108 398 -0.73531 -0.73654 0.00123 400 -0.74353 -0.74548 0.00196 402 -0.75351 -0.75671 0.00320 404 -0.76080 -0.76520 0.00440 406 -0.76213 -0.76685 0.00472 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.71548E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.350 and MAX DIFF: 0.71548E-02 0.16971E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87245 -0.87310 0.00065 4 -0.87465 -0.87547 0.00081 6 -0.87182 -0.87247 0.00065 8 -0.86471 -0.86495 0.00024 10 -0.85502 -0.85480 -0.00022 12 -0.84462 -0.84408 -0.00054 14 -0.83502 -0.83435 -0.00067 16 -0.82716 -0.82648 -0.00068 18 -0.82156 -0.82094 -0.00062 20 -0.81843 -0.81796 -0.00047 22 -0.81768 -0.81747 -0.00021 24 -0.81898 -0.81906 0.00008 26 -0.82193 -0.82221 0.00028 28 -0.82646 -0.82675 0.00029 30 -0.83280 -0.83292 0.00012 32 -0.84113 -0.84105 -0.00008 34 -0.85104 -0.85092 -0.00012 36 -0.86119 -0.86130 0.00010 38 -0.89731 -0.89748 0.00017 40 -0.91167 -0.91285 0.00118 42 -0.90953 -0.91085 0.00132 44 -0.89240 -0.89269 0.00029 46 -0.86753 -0.86644 -0.00109 48 -0.84334 -0.84199 -0.00135 50 -0.82488 -0.82445 -0.00043 52 -0.81201 -0.81236 0.00034 54 -0.80265 -0.80289 0.00024 56 -0.79737 -0.79701 -0.00037 58 -0.79820 -0.79756 -0.00064 60 -0.80410 -0.80397 -0.00013 62 -0.81081 -0.81155 0.00074 64 -0.81476 -0.81601 0.00125 66 -0.81663 -0.81767 0.00105 68 -0.82158 -0.82172 0.00014 70 -0.83531 -0.83436 -0.00095 72 -0.85860 -0.85735 -0.00125 74 -0.88551 -0.88508 -0.00043 76 -0.92917 -0.92904 -0.00012 78 -0.93994 -0.94050 0.00056 80 -0.91937 -0.91993 0.00056 82 -0.87994 -0.87894 -0.00100 84 -0.84254 -0.84138 -0.00116 86 -0.82449 -0.82535 0.00085 88 -0.82343 -0.82503 0.00160 90 -0.81896 -0.82023 0.00127 92 -0.80491 -0.80598 0.00107 94 -0.79886 -0.79866 -0.00020 96 -0.81166 -0.81033 -0.00133 98 -0.83238 -0.83174 -0.00064 100 -0.84459 -0.84455 -0.00004 102 -0.83987 -0.83978 -0.00009 104 -0.82401 -0.82412 0.00010 106 -0.81534 -0.81544 0.00010 108 -0.83067 -0.83012 -0.00056 110 -0.86914 -0.86846 -0.00067 112 -0.90742 -0.90718 -0.00024 114 -0.94111 -0.94013 -0.00098 116 -0.93290 -0.93320 0.00030 118 -0.89027 -0.89024 -0.00003 120 -0.84142 -0.84103 -0.00038 122 -0.82482 -0.82658 0.00176 124 -0.85431 -0.85397 -0.00033 126 -0.87994 -0.87817 -0.00178 128 -0.86217 -0.86060 -0.00157 130 -0.82414 -0.82550 0.00136 132 -0.82208 -0.82223 0.00015 134 -0.85694 -0.85662 -0.00032 136 -0.89167 -0.89260 0.00094 138 -0.89893 -0.89875 -0.00018 140 -0.87181 -0.87081 -0.00100 142 -0.82969 -0.82952 -0.00016 144 -0.80799 -0.80876 0.00077 146 -0.82898 -0.82987 0.00089 148 -0.88052 -0.88099 0.00047 150 -0.90897 -0.90848 -0.00049 152 -0.92323 -0.92322 -0.00001 154 -0.89439 -0.89496 0.00057 156 -0.84344 -0.84246 -0.00097 158 -0.81531 -0.81699 0.00167 160 -0.86014 -0.85890 -0.00124 162 -0.92937 -0.92886 -0.00050 164 -0.94025 -0.94050 0.00026 166 -0.88428 -0.88258 -0.00171 168 -0.83468 -0.83663 0.00195 170 -0.85916 -0.85829 -0.00087 172 -0.91466 -0.91550 0.00084 174 -0.94903 -0.94952 0.00050 176 -0.93414 -0.93389 -0.00025 178 -0.87795 -0.87813 0.00018 180 -0.81897 -0.81915 0.00018 182 -0.80061 -0.80034 -0.00027 184 -0.83254 -0.83319 0.00065 186 -0.87529 -0.87542 0.00013 188 -0.90914 -0.90916 0.00001 190 -0.90150 -0.90234 0.00085 192 -0.85881 -0.85799 -0.00082 194 -0.81454 -0.81430 -0.00024 196 -0.83185 -0.83208 0.00024 198 -0.91790 -0.91604 -0.00187 200 -0.97134 -0.97633 0.00499 202 -0.94133 -0.94076 -0.00057 204 -0.86388 -0.86352 -0.00036 206 -0.84520 -0.84510 -0.00010 208 -0.89850 -0.89720 -0.00130 210 -0.95501 -0.95506 0.00005 212 -0.96816 -0.96713 -0.00103 214 -0.92418 -0.92483 0.00065 216 -0.85270 -0.85338 0.00068 218 -0.80193 -0.80087 -0.00106 220 -0.80434 -0.80318 -0.00116 222 -0.84906 -0.84927 0.00020 224 -0.90897 -0.90848 -0.00049 226 -0.92323 -0.92322 -0.00001 228 -0.89439 -0.89496 0.00057 230 -0.84344 -0.84246 -0.00097 232 -0.81531 -0.81699 0.00167 234 -0.86014 -0.85890 -0.00124 236 -0.92937 -0.92886 -0.00050 238 -0.94025 -0.94050 0.00026 240 -0.88428 -0.88258 -0.00171 242 -0.83468 -0.83663 0.00195 244 -0.85916 -0.85829 -0.00087 246 -0.91466 -0.91550 0.00084 248 -0.94903 -0.94952 0.00050 250 -0.93414 -0.93389 -0.00025 252 -0.87795 -0.87813 0.00018 254 -0.81897 -0.81915 0.00018 256 -0.80061 -0.80034 -0.00027 258 -0.83254 -0.83319 0.00065 260 -0.90742 -0.90718 -0.00024 262 -0.94111 -0.94013 -0.00098 264 -0.93290 -0.93320 0.00030 266 -0.89027 -0.89024 -0.00003 268 -0.84142 -0.84103 -0.00038 270 -0.82482 -0.82658 0.00176 272 -0.85431 -0.85397 -0.00033 274 -0.87994 -0.87817 -0.00178 276 -0.86217 -0.86060 -0.00157 278 -0.82414 -0.82550 0.00136 280 -0.82208 -0.82223 0.00015 282 -0.85694 -0.85662 -0.00032 284 -0.89167 -0.89260 0.00094 286 -0.89893 -0.89875 -0.00018 288 -0.87181 -0.87081 -0.00100 290 -0.82969 -0.82952 -0.00016 292 -0.80799 -0.80876 0.00077 294 -0.82898 -0.82987 0.00089 296 -0.88052 -0.88099 0.00047 298 -0.92917 -0.92904 -0.00012 300 -0.93994 -0.94050 0.00056 302 -0.91937 -0.91993 0.00056 304 -0.87994 -0.87894 -0.00100 306 -0.84254 -0.84138 -0.00116 308 -0.82449 -0.82535 0.00085 310 -0.82343 -0.82503 0.00160 312 -0.81896 -0.82023 0.00127 314 -0.80491 -0.80598 0.00107 316 -0.79886 -0.79866 -0.00020 318 -0.81166 -0.81033 -0.00133 320 -0.83238 -0.83174 -0.00064 322 -0.84459 -0.84455 -0.00004 324 -0.83987 -0.83978 -0.00009 326 -0.82401 -0.82412 0.00010 328 -0.81534 -0.81544 0.00010 330 -0.83067 -0.83012 -0.00056 332 -0.86914 -0.86846 -0.00067 334 -0.89731 -0.89748 0.00017 336 -0.91167 -0.91285 0.00118 338 -0.90953 -0.91085 0.00132 340 -0.89240 -0.89269 0.00029 342 -0.86753 -0.86644 -0.00109 344 -0.84334 -0.84199 -0.00135 346 -0.82488 -0.82445 -0.00043 348 -0.81201 -0.81236 0.00034 350 -0.80265 -0.80289 0.00024 352 -0.79737 -0.79701 -0.00037 354 -0.79820 -0.79756 -0.00064 356 -0.80410 -0.80397 -0.00013 358 -0.81081 -0.81155 0.00074 360 -0.81476 -0.81601 0.00125 362 -0.81663 -0.81767 0.00105 364 -0.82158 -0.82172 0.00014 366 -0.83531 -0.83436 -0.00095 368 -0.85860 -0.85735 -0.00125 370 -0.88551 -0.88508 -0.00043 372 -0.87245 -0.87310 0.00065 374 -0.87465 -0.87547 0.00081 376 -0.87182 -0.87247 0.00065 378 -0.86471 -0.86495 0.00024 380 -0.85502 -0.85480 -0.00022 382 -0.84462 -0.84408 -0.00054 384 -0.83502 -0.83435 -0.00067 386 -0.82716 -0.82648 -0.00068 388 -0.82156 -0.82094 -0.00062 390 -0.81843 -0.81796 -0.00047 392 -0.81768 -0.81747 -0.00021 394 -0.81898 -0.81906 0.00008 396 -0.82193 -0.82221 0.00028 398 -0.82646 -0.82675 0.00029 400 -0.83280 -0.83292 0.00012 402 -0.84113 -0.84105 -0.00008 404 -0.85104 -0.85092 -0.00012 406 -0.86119 -0.86130 0.00010 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.95619E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.090 and MAX DIFF: 0.95619E-03 0.49940E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.80324E+00 0.00000E+00 -0.80324E+00 0.00000E+00 0 0 1 -0.11333E-16 0.39238E-17 -0.11333E-16 0.39238E-17 0 0 2 0.53035E-02 -0.67080E-17 0.53035E-02 -0.67080E-17 0 0 3 -0.56969E-17 -0.48296E-17 -0.56969E-17 -0.48296E-17 0 0 4 -0.11201E-02 -0.13609E-16 -0.11201E-02 -0.13609E-16 0 0 5 0.32616E-17 0.10571E-16 0.32616E-17 0.10571E-16 0 0 6 -0.29286E-03 0.29781E-16 -0.29286E-03 0.29781E-16 0 0 7 0.61837E-17 0.42038E-17 0.61837E-17 0.42038E-17 0 0 8 -0.10654E-03 -0.24390E-19 -0.10654E-03 -0.24390E-19 0 0 9 -0.13754E-16 -0.32271E-17 -0.13754E-16 -0.32271E-17 0 0 10 -0.30078E-04 0.81754E-17 -0.30078E-04 0.81754E-17 0 0 11 -0.66504E-17 -0.72695E-17 -0.66504E-17 -0.72695E-17 0 0 12 -0.76717E-05 0.00000E+00 -0.76717E-05 0.00000E+00 0 0 13 0.75411E-17 -0.14698E-18 0.75411E-17 -0.14698E-18 0 0 14 -0.17604E-05 -0.20976E-16 -0.17604E-05 -0.20976E-16 0 0 15 0.13754E-16 -0.24280E-16 0.13754E-16 -0.24280E-16 0 0 16 -0.37071E-06 0.44216E-17 -0.37071E-06 0.44216E-17 0 0 17 0.56264E-17 -0.49898E-17 0.56264E-17 -0.49898E-17 0 0 18 -0.70042E-07 0.29760E-16 -0.70042E-07 0.29760E-16 0 0 19 0.27960E-17 -0.59572E-18 0.27960E-17 -0.59572E-18 0 0 20 -0.11082E-07 0.66299E-20 -0.11082E-07 0.66299E-20 0 0 21 0.56969E-17 0.16223E-16 0.56969E-17 0.16223E-16 0 0 22 -0.96682E-09 -0.72033E-17 -0.96682E-09 -0.72033E-17 0 0 23 -0.87543E-17 -0.92488E-17 -0.87543E-17 -0.92488E-17 0 0 24 0.29192E-09 0.00000E+00 0.29192E-09 0.00000E+00 0 0 25 -0.86188E-17 0.96806E-17 -0.86188E-17 0.96806E-17 0 0 26 -0.96682E-09 0.77660E-17 -0.96682E-09 0.77660E-17 0 0 27 0.56969E-17 -0.16223E-16 0.56969E-17 -0.16223E-16 0 0 28 -0.11082E-07 -0.40994E-18 -0.11082E-07 -0.40994E-18 0 0 29 0.29371E-17 0.66886E-18 0.29371E-17 0.66886E-18 0 0 30 -0.70042E-07 -0.29781E-16 -0.70042E-07 -0.29781E-16 0 0 31 0.55440E-17 0.49597E-17 0.55440E-17 0.49597E-17 0 0 32 -0.37071E-06 -0.44653E-17 -0.37071E-06 -0.44653E-17 0 0 33 0.13754E-16 0.24280E-16 0.13754E-16 0.24280E-16 0 0 34 -0.17604E-05 0.21334E-16 -0.17604E-05 0.21334E-16 0 0 35 0.74399E-17 0.28836E-18 0.74399E-17 0.28836E-18 0 0 36 -0.76717E-05 0.00000E+00 -0.76717E-05 0.00000E+00 0 0 37 -0.64395E-17 0.71723E-17 -0.64395E-17 0.71723E-17 0 0 38 -0.30078E-04 -0.81472E-17 -0.30078E-04 -0.81472E-17 0 0 39 -0.13754E-16 0.32271E-17 -0.13754E-16 0.32271E-17 0 0 40 -0.10654E-03 0.62932E-19 -0.10654E-03 0.62932E-19 0 0 41 0.65619E-17 -0.41818E-17 0.65619E-17 -0.41818E-17 0 0 42 -0.29286E-03 -0.29760E-16 -0.29286E-03 -0.29760E-16 0 0 43 0.36683E-17 -0.10307E-16 0.36683E-17 -0.10307E-16 0 0 44 -0.11201E-02 0.14316E-16 -0.11201E-02 0.14316E-16 0 0 45 -0.56969E-17 0.48296E-17 -0.56969E-17 0.48296E-17 0 0 46 0.53035E-02 0.48036E-17 0.53035E-02 0.48036E-17 0 0 47 -0.10751E-16 -0.40709E-17 -0.10751E-16 -0.40709E-17 v-mean, v0,u0 (3.266137652088675E-002,-6.973253032162084E-018) (4.581213528223597E-003,-6.973253032162084E-018) (355.500963997104,0.000000000000000E+000) (-2.808016299266315E-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 : -528.942894 1875.672070 SPHERE CHARGE L= 2 : 0.000325 -0.001639 SPHERE CHARGE L= 2 : -0.000253 -0.000724 SPHERE CHARGE L= 2 : 0.000031 -0.000141 SPHERE CHARGE L= 4 : 0.000021 -0.004471 SPHERE CHARGE L= 4 : 0.001352 0.000556 SPHERE CHARGE L= 4 : 0.001773 -0.000005 SPHERE CHARGE L= 4 : 0.000026 -0.000086 SPHERE CHARGE L= 4 : 0.001793 -0.002777 SPHERE CHARGE L= 6 : 0.000002 0.000004 SPHERE CHARGE L= 6 : 0.000039 0.000044 SPHERE CHARGE L= 6 : 0.000056 0.000061 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000031 0.000037 SPHERE CHARGE L= 6 : 0.000005 0.000006 SPHERE CHARGE L= 6 : 0.000007 0.000008 SPHERE CHARGE TOTAL= -528.937683 SPHERE= 2 Fe L= 0 : -528.942894 1875.672070 SPHERE CHARGE L= 2 : 0.000325 -0.001639 SPHERE CHARGE L= 2 : -0.000253 -0.000724 SPHERE CHARGE L= 2 : 0.000031 -0.000141 SPHERE CHARGE L= 4 : 0.000021 -0.004471 SPHERE CHARGE L= 4 : 0.001352 0.000556 SPHERE CHARGE L= 4 : 0.001773 -0.000005 SPHERE CHARGE L= 4 : 0.000026 -0.000086 SPHERE CHARGE L= 4 : 0.001793 -0.002777 SPHERE CHARGE L= 6 : 0.000002 0.000004 SPHERE CHARGE L= 6 : 0.000039 0.000044 SPHERE CHARGE L= 6 : 0.000056 0.000061 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000031 0.000037 SPHERE CHARGE L= 6 : 0.000005 0.000006 SPHERE CHARGE L= 6 : 0.000007 0.000008 SPHERE CHARGE TOTAL= -528.937683 SPHERE= 3 As L= 0 : -938.043748 3388.806847 SPHERE CHARGE L= 1 : 0.000005 -0.000009 SPHERE CHARGE L= 1 : -0.000029 -0.000094 SPHERE CHARGE L= 2 : -0.000033 -0.000726 SPHERE CHARGE L= 2 : 0.000002 0.000002 SPHERE CHARGE L= 2 : 0.000008 -0.000639 SPHERE CHARGE L= 3 : 0.000226 -0.000499 SPHERE CHARGE L= 3 : 0.000042 -0.000051 SPHERE CHARGE L= 3 : 0.000241 -0.000290 SPHERE CHARGE L= 3 : 0.000376 -0.000458 SPHERE CHARGE L= 4 : 0.000002 -0.000030 SPHERE CHARGE L= 4 : 0.000038 0.000031 SPHERE CHARGE L= 4 : 0.000045 -0.000011 SPHERE CHARGE L= 4 : 0.000037 -0.000020 SPHERE CHARGE L= 4 : 0.000004 -0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000001 -0.000005 SPHERE CHARGE L= 5 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000001 SPHERE CHARGE TOTAL= -938.042765 SPHERE= 4 As L= 0 : -938.043748 3388.806847 SPHERE CHARGE L= 1 : 0.000005 -0.000009 SPHERE CHARGE L= 1 : -0.000029 -0.000094 SPHERE CHARGE L= 2 : -0.000033 -0.000726 SPHERE CHARGE L= 2 : 0.000002 0.000002 SPHERE CHARGE L= 2 : 0.000008 -0.000639 SPHERE CHARGE L= 3 : 0.000226 -0.000499 SPHERE CHARGE L= 3 : 0.000042 -0.000051 SPHERE CHARGE L= 3 : 0.000241 -0.000290 SPHERE CHARGE L= 3 : 0.000376 -0.000458 SPHERE CHARGE L= 4 : 0.000002 -0.000030 SPHERE CHARGE L= 4 : 0.000038 0.000031 SPHERE CHARGE L= 4 : 0.000045 -0.000011 SPHERE CHARGE L= 4 : 0.000037 -0.000020 SPHERE CHARGE L= 4 : 0.000004 -0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000001 -0.000005 SPHERE CHARGE L= 5 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000001 SPHERE CHARGE TOTAL= -938.042765 SPHERE= 5 As L= 0 : -938.043748 3388.806847 SPHERE CHARGE L= 1 : 0.000005 -0.000009 SPHERE CHARGE L= 1 : -0.000029 -0.000094 SPHERE CHARGE L= 2 : -0.000033 -0.000726 SPHERE CHARGE L= 2 : 0.000002 0.000002 SPHERE CHARGE L= 2 : 0.000008 -0.000639 SPHERE CHARGE L= 3 : 0.000226 -0.000499 SPHERE CHARGE L= 3 : 0.000042 -0.000051 SPHERE CHARGE L= 3 : 0.000241 -0.000290 SPHERE CHARGE L= 3 : 0.000376 -0.000458 SPHERE CHARGE L= 4 : 0.000002 -0.000030 SPHERE CHARGE L= 4 : 0.000038 0.000031 SPHERE CHARGE L= 4 : 0.000045 -0.000011 SPHERE CHARGE L= 4 : 0.000037 -0.000020 SPHERE CHARGE L= 4 : 0.000004 -0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000001 -0.000005 SPHERE CHARGE L= 5 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000001 SPHERE CHARGE TOTAL= -938.042765 SPHERE= 6 As L= 0 : -938.043748 3388.806847 SPHERE CHARGE L= 1 : 0.000005 -0.000009 SPHERE CHARGE L= 1 : -0.000029 -0.000094 SPHERE CHARGE L= 2 : -0.000033 -0.000726 SPHERE CHARGE L= 2 : 0.000002 0.000002 SPHERE CHARGE L= 2 : 0.000008 -0.000639 SPHERE CHARGE L= 3 : 0.000226 -0.000499 SPHERE CHARGE L= 3 : 0.000042 -0.000051 SPHERE CHARGE L= 3 : 0.000241 -0.000290 SPHERE CHARGE L= 3 : 0.000376 -0.000458 SPHERE CHARGE L= 4 : 0.000002 -0.000030 SPHERE CHARGE L= 4 : 0.000038 0.000031 SPHERE CHARGE L= 4 : 0.000045 -0.000011 SPHERE CHARGE L= 4 : 0.000037 -0.000020 SPHERE CHARGE L= 4 : 0.000004 -0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : -0.000001 -0.000005 SPHERE CHARGE L= 5 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000001 SPHERE CHARGE TOTAL= -938.042765 PLANE WAVE CONTRIBUTION TOTAL= -0.814313 2. CONSTANT TERMS (H) SPHERE 1 Fe = -15.293655 SPHERE 2 As = -85.499311 -------------------------------------------------------------------------------- TOTAL VALUE = -4911.653706 (H) :DEN : DENSITY INTEGRALS = -9823.307411 :DEN : DENSITY INTEGRALS = -9823.307411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.28507 -0.28507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.04149 -0.04149 :VZERO:v0,v0c,v0x -1.08081 -0.28507 -0.79574 v5,v5c,v5x -1.08081 -0.28507 -0.79574 :VZERY:v0,v0c,v0x -0.87916 -0.04149 -0.83768 v5,v5c,v5x -0.87916 -0.04149 -0.83768 :VZERX:v0,v0c,v0x -0.61490 0.15715 -0.77205 v5,v5c,v5x -0.61490 0.15715 -0.77205 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.4 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 4. PERCENT TIME XCPOT SPHERES : 1.6 48. PERCENT TIME XCPOT INTERST : 1.3 37. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.09 0.01 TIME REANALYSE : 0.1 4. PERCENT