-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 508 NOT EQUIV ATOM Fe1 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 0.250 0.000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.000 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 Fe2 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 0.250 0.500 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.000 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 As1 LOCAL ROTATION MATRIX 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 1 POSITION: 0.250 0.000 0.895 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.000 0.104 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 3 POSITION: 0.250 0.500 0.104 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 4 POSITION: 0.750 0.500 0.895 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Ba1 LOCAL ROTATION MATRIX 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 1 POSITION: 0.250 0.000 0.250 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.250 0.500 0.750 -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: 6 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 90 90 192 Factor: 2.00 :FFT local FFT-parameters: 90 90 192 :FFT allocation of cfft,cfft1,ust,fft: 149 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.266274197 0.000000000 L= 2 M= 0 SPHERE MM = 0.057584935 0.000000000 L= 2 M= 2 SPHERE MM = -0.001985072 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.642249413 L= 4 M= 0 SPHERE MM = 0.371025652 0.000000000 L= 4 M= 2 SPHERE MM = -0.026457663 0.000000000 L= 4 M= 4 SPHERE MM = 0.160769860 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 -0.009892739 L= -5 M= 4 SPHERE MM = 0.000000000 0.003392784 L= 6 M= 0 SPHERE MM = -0.326883581 0.000000000 L= 6 M= 2 SPHERE MM = -0.000906245 0.000000000 L= 6 M= 4 SPHERE MM = 0.801336091 0.000000000 L= 6 M= 6 SPHERE MM = -0.002116296 0.000000000 L= 2 M=-2 SPHERE MM = -0.001985072 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.642249413 L= 4 M=-2 SPHERE MM = -0.026457663 0.000000000 L= 4 M=-4 SPHERE MM = 0.160769860 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 0.009892739 L= -5 M=-4 SPHERE MM = 0.000000000 -0.003392784 L= 6 M=-2 SPHERE MM = -0.000906245 0.000000000 L= 6 M=-4 SPHERE MM = 0.801336091 0.000000000 L= 6 M=-6 SPHERE MM = -0.002116296 0.000000000 ATOM= 2 Fe2 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.500 L= 0 M= 0 SPHERE MM = 0.266397790 0.000000000 L= 2 M= 0 SPHERE MM = 0.057566030 0.000000000 L= 2 M= 2 SPHERE MM = -0.001537066 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.642246696 L= 4 M= 0 SPHERE MM = 0.365713669 0.000000000 L= 4 M= 2 SPHERE MM = -0.024136512 0.000000000 L= 4 M= 4 SPHERE MM = 0.162530244 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.010332880 L= -5 M= 4 SPHERE MM = 0.000000000 -0.002807523 L= 6 M= 0 SPHERE MM = -0.326841781 0.000000000 L= 6 M= 2 SPHERE MM = -0.000822616 0.000000000 L= 6 M= 4 SPHERE MM = 0.800966300 0.000000000 L= 6 M= 6 SPHERE MM = -0.002442555 0.000000000 L= 2 M=-2 SPHERE MM = -0.001537066 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.642246696 L= 4 M=-2 SPHERE MM = -0.024136512 0.000000000 L= 4 M=-4 SPHERE MM = 0.162530244 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.010332880 L= -5 M=-4 SPHERE MM = 0.000000000 0.002807523 L= 6 M=-2 SPHERE MM = -0.000822616 0.000000000 L= 6 M=-4 SPHERE MM = 0.800966300 0.000000000 L= 6 M=-6 SPHERE MM = -0.002442555 0.000000000 ATOM= 3 As1 Z=33.00 LM= 28 POSITION= 0.250 0.000 0.895 L= 0 M= 0 SPHERE MM = 0.617206899 0.000000000 L= 1 M= 1 SPHERE MM = 0.032104031 -0.000010182 L= 2 M= 0 SPHERE MM = -0.004895186 0.000000000 L= 2 M= 2 SPHERE MM = 0.004332728 -0.000002803 L= 3 M= 1 SPHERE MM = 0.064253124 0.000115356 L= 3 M= 3 SPHERE MM = -0.082138975 -0.000020897 L= 4 M= 0 SPHERE MM = 0.119230953 0.000000000 L= 4 M= 2 SPHERE MM = -0.006779306 -0.000135889 L= 4 M= 4 SPHERE MM = 0.076161238 0.000075877 L= 5 M= 1 SPHERE MM = -0.055038915 0.000079640 L= 5 M= 3 SPHERE MM = -0.065208255 0.000097215 L= 5 M= 5 SPHERE MM = -0.024654239 -0.000083619 L= 6 M= 0 SPHERE MM = -0.022995022 0.000000000 L= 6 M= 2 SPHERE MM = -0.005176920 -0.000143381 L= 6 M= 4 SPHERE MM = 0.061494000 0.000021610 L= 6 M= 6 SPHERE MM = -0.007823633 0.000041759 L= 1 M=-1 SPHERE MM = -0.032104031 -0.000010182 L= 2 M=-2 SPHERE MM = 0.004332728 0.000002803 L= 3 M=-1 SPHERE MM = -0.064253124 0.000115356 L= 3 M=-3 SPHERE MM = 0.082138975 -0.000020897 L= 4 M=-2 SPHERE MM = -0.006779306 0.000135889 L= 4 M=-4 SPHERE MM = 0.076161238 -0.000075877 L= 5 M=-1 SPHERE MM = 0.055038915 0.000079640 L= 5 M=-3 SPHERE MM = 0.065208255 0.000097215 L= 5 M=-5 SPHERE MM = 0.024654239 -0.000083619 L= 6 M=-2 SPHERE MM = -0.005176920 0.000143381 L= 6 M=-4 SPHERE MM = 0.061494000 -0.000021610 L= 6 M=-6 SPHERE MM = -0.007823633 -0.000041759 ATOM= 4 Ba1 Z=56.00 LM= 16 POSITION= 0.250 0.000 0.250 L= 0 M= 0 SPHERE MM = 0.830063517 0.000000000 L= 2 M= 0 SPHERE MM = -0.006811808 0.000000000 L= 2 M= 2 SPHERE MM = 0.008568342 0.000007404 L= 4 M= 0 SPHERE MM = -0.036373433 0.000000000 L= 4 M= 2 SPHERE MM = -0.063001238 0.000065750 L= 4 M= 4 SPHERE MM = 0.029694192 -0.000035248 L= 6 M= 0 SPHERE MM = 0.135941025 0.000000000 L= 6 M= 2 SPHERE MM = -0.058734339 -0.000011600 L= 6 M= 4 SPHERE MM = -0.083662527 0.000034029 L= 6 M= 6 SPHERE MM = -0.086072264 0.000022802 L= 2 M=-2 SPHERE MM = 0.008568342 -0.000007404 L= 4 M=-2 SPHERE MM = -0.063001238 -0.000065750 L= 4 M=-4 SPHERE MM = 0.029694192 0.000035248 L= 6 M=-2 SPHERE MM = -0.058734339 0.000011600 L= 6 M=-4 SPHERE MM = -0.083662527 -0.000034029 L= 6 M=-6 SPHERE MM = -0.086072264 -0.000022802 ATOM= 1 Fe1 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.738616276 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.069205506 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000656114 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.628920395 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.385943163 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.016248610 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.136840371 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.012198317 L= -5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.003268933 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.320200551 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000755616 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.788632200 0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.001863333 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000656114 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.628920395 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.016248610 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.136840371 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.012198317 L= -5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.003268933 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000755616 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.788632200 0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.001863333 0.000000000 ATOM= 2 Fe2 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.738539825 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.069193064 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000402647 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.628933893 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.381987669 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.014488039 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.138217625 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.012605528 L= -5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.002732365 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.320181158 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000652546 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.788271760 0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.002206636 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000402647 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.628933893 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.014488039 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.138217625 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.012605528 L= -5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.002732365 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000652546 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.788271760 0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.002206636 0.000000000 ATOM= 3 As1 Z=33.00 LM= 28 POSITION= 0.250 0.000 0.895 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.046871307 0.000000000 L= 1 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.029609773 0.000012412 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.005264839 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.004648757 0.000002813 L= 3 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.065494466 -0.000119723 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.083698431 0.000021361 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.118378289 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.006747216 0.000134931 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.075660858 -0.000076562 L= 5 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.053716229 -0.000080616 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.063489394 -0.000096083 L= 5 M= 5 PLANE WAVE MULTIPOLMOMENT = 0.024151751 0.000083364 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.022890332 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.005089107 0.000142587 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.061058397 -0.000021267 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.007695846 -0.000041528 L= 1 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.029609773 0.000012412 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.004648757 -0.000002813 L= 3 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.065494466 -0.000119723 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.083698431 0.000021361 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.006747216 -0.000134931 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.075660858 0.000076562 L= 5 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.053716229 -0.000080616 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.063489394 -0.000096083 L= 5 M=-5 PLANE WAVE MULTIPOLMOMENT = -0.024151751 0.000083364 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.005089107 -0.000142587 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.061058397 0.000021267 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.007695846 0.000041528 ATOM= 4 Ba1 Z=56.00 LM= 16 POSITION= 0.250 0.000 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.451252762 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.003297464 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.004295095 -0.000010197 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.039809907 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.067126680 -0.000066227 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.030822319 0.000034256 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.135003528 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.058222420 0.000011265 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.083336689 -0.000032508 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.085382266 -0.000023016 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.004295095 0.000010197 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.067126680 0.000066227 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.030822319 -0.000034256 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.058222420 -0.000011265 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.083336689 0.000032508 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.085382266 0.000023016 ATOM= 1 Fe1 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.004890473 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.011620571 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = -0.001328958 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.013329018 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.014917511 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = -0.010209053 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.023929489 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.002305578 L= -5 M= 4 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000123851 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.006683029 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000150629 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.012703891 0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000252963 0.000000000 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = -0.001328958 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.013329018 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = -0.010209053 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.023929489 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.002305578 L= -5 M=-4 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000123851 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000150629 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.012703891 0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000252963 0.000000000 ATOM= 2 Fe2 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.004937615 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.011627034 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = -0.001134419 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.013312802 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.016274000 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = -0.009648473 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.024312619 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.002272647 L= -5 M= 4 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000075158 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.006660623 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000170070 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.012694540 0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000235919 0.000000000 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = -0.001134419 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.013312802 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = -0.009648473 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.024312619 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.002272647 L= -5 M=-4 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000075158 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000170070 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.012694540 0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000235919 0.000000000 ATOM= 3 As1 Z=33.00 LM= 28 POSITION= 0.250 0.000 0.895 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.664078206 0.000000000 L= 1 M= 1 PSEUDO MULTIPOLMOMENT = 0.002494258 0.000002230 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000369652 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = -0.000316030 0.000000010 L= 3 M= 1 PSEUDO MULTIPOLMOMENT = -0.001241342 -0.000004367 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.001559456 0.000000463 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000852664 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = -0.000032090 -0.000000958 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000500380 -0.000000685 L= 5 M= 1 PSEUDO MULTIPOLMOMENT = -0.001322686 -0.000000975 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.001718861 0.000001132 L= 5 M= 5 PSEUDO MULTIPOLMOMENT = -0.000502488 -0.000000255 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000104690 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000087813 -0.000000794 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000435603 0.000000342 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000127787 0.000000231 L= 1 M=-1 PSEUDO MULTIPOLMOMENT = -0.002494258 0.000002230 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = -0.000316030 -0.000000010 L= 3 M=-1 PSEUDO MULTIPOLMOMENT = 0.001241342 -0.000004367 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.001559456 0.000000463 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = -0.000032090 0.000000958 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000500380 0.000000685 L= 5 M=-1 PSEUDO MULTIPOLMOMENT = 0.001322686 -0.000000975 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.001718861 0.000001132 L= 5 M=-5 PSEUDO MULTIPOLMOMENT = 0.000502488 -0.000000255 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000087813 0.000000794 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000435603 -0.000000342 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000127787 -0.000000231 ATOM= 4 Ba1 Z=56.00 LM= 16 POSITION= 0.250 0.000 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.281316279 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.003514345 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.004273248 -0.000002793 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003436474 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.004125442 -0.000000477 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001128127 -0.000000992 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000937497 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000511918 -0.000000335 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000325838 0.000001521 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000689998 -0.000000214 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.004273248 0.000002793 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.004125442 0.000000477 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001128127 0.000000992 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000511918 0.000000335 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000325838 -0.000001521 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000689998 0.000000214 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 =29.99897 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51367E+00 :EFG001: EFG = 0.93991 *10**21 V / m**2 V20 TOT/SRF= 0.81399 -0.02747 V22 TOT/SRF= -0.30887 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77883 0.00000 0.00000 -0.77883 0.00000 0.00000 0.00000 -0.16108 0.00000 0.00000 -0.16108 0.00000 0.00000 0.00000 0.93991 0.00000 0.00000 0.93991 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 = 0.65724 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51350E+00 :EFG002: EFG = 0.94713 *10**21 V / m**2 V20 TOT/SRF= 0.82024 -0.02737 V22 TOT/SRF= -0.27682 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75039 0.00000 0.00000 -0.75039 0.00000 0.00000 0.00000 -0.19675 0.00000 0.00000 -0.19675 0.00000 0.00000 0.00000 0.94713 0.00000 0.00000 0.94713 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 = 0.58454 amass, r0: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29416E+00 :EFG003: EFG = 0.45323 *10**21 V / m**2 V20 TOT/SRF= -0.16259 0.00144 V22 TOT/SRF= -0.35936 -0.00617 V22M TOT/SRF= 0.00034 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26549 0.00034 0.00000 -0.26549 0.00000 0.00000 0.00034 0.45323 0.00000 0.00000 0.45323 0.00000 0.00000 0.00000 -0.18774 0.00000 0.00000 -0.18774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17153 amass, r0: 137.300003051758 1.169883050906694E-004 nuc: 14 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17344E+00 :EFG004: EFG = -8.84457 *10**21 V / m**2 V20 TOT/SRF= 3.83037 0.02140 V22 TOT/SRF= -6.63310 -0.03679 V22M TOT/SRF= -0.00560 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84457 -0.00560 0.00000 -8.84457 0.00000 0.00000 -0.00560 4.42164 0.00000 0.00000 4.42164 0.00000 0.00000 0.00000 4.42293 0.00000 0.00000 4.42293 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00015 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.69657 -0.69754 0.00097 4 -0.68730 -0.68975 0.00245 6 -0.68472 -0.68758 0.00286 8 -0.68985 -0.69187 0.00202 10 -0.70066 -0.70095 0.00029 12 -0.71254 -0.71102 -0.00151 14 -0.72005 -0.71747 -0.00258 16 -0.71965 -0.71714 -0.00251 18 -0.71153 -0.71020 -0.00133 20 -0.69953 -0.70003 0.00050 22 -0.68910 -0.69126 0.00216 24 -0.68463 -0.68751 0.00288 26 -0.68790 -0.69024 0.00234 28 -0.69764 -0.69841 0.00077 30 -0.70977 -0.70867 -0.00110 32 -0.71883 -0.71642 -0.00242 34 -0.72055 -0.71791 -0.00264 36 -0.71412 -0.71241 -0.00171 38 -0.73107 -0.73074 -0.00032 40 -0.68729 -0.69106 0.00377 42 -0.66664 -0.67162 0.00498 44 -0.67067 -0.67559 0.00492 46 -0.70009 -0.70274 0.00264 48 -0.74916 -0.74710 -0.00206 50 -0.79471 -0.79003 -0.00468 52 -0.81172 -0.80682 -0.00490 54 -0.79100 -0.78659 -0.00441 56 -0.74400 -0.74252 -0.00148 58 -0.69639 -0.69938 0.00299 60 -0.66943 -0.67431 0.00488 62 -0.66736 -0.67238 0.00502 64 -0.69036 -0.69392 0.00356 66 -0.73610 -0.73519 -0.00091 68 -0.78520 -0.78085 -0.00434 70 -0.81100 -0.80608 -0.00492 72 -0.79943 -0.79476 -0.00467 74 -0.75691 -0.75440 -0.00251 76 -0.71580 -0.71772 0.00192 78 -0.67236 -0.67142 -0.00094 80 -0.66516 -0.66103 -0.00413 82 -0.68152 -0.68298 0.00146 84 -0.74271 -0.74327 0.00056 86 -0.83164 -0.82995 -0.00169 88 -0.89203 -0.89502 0.00299 90 -0.88817 -0.89078 0.00261 92 -0.82239 -0.82072 -0.00167 94 -0.73434 -0.73540 0.00106 96 -0.67870 -0.67931 0.00061 98 -0.66504 -0.66068 -0.00436 100 -0.67408 -0.67413 0.00005 102 -0.72294 -0.72461 0.00167 104 -0.80992 -0.80798 -0.00195 106 -0.88220 -0.88398 0.00179 108 -0.89570 -0.89925 0.00355 110 -0.84306 -0.84199 -0.00107 112 -0.76500 -0.76465 -0.00036 114 -0.69295 -0.69419 0.00123 116 -0.67251 -0.66623 -0.00628 118 -0.67566 -0.67207 -0.00359 120 -0.71279 -0.71485 0.00206 122 -0.80103 -0.79922 -0.00181 124 -0.89032 -0.89188 0.00156 126 -0.92355 -0.92976 0.00621 128 -0.88204 -0.88276 0.00073 130 -0.78948 -0.78803 -0.00145 132 -0.70571 -0.70769 0.00198 134 -0.67434 -0.66972 -0.00462 136 -0.67315 -0.66760 -0.00555 138 -0.69827 -0.70004 0.00177 140 -0.77611 -0.77520 -0.00091 142 -0.87158 -0.87140 -0.00018 144 -0.92225 -0.92823 0.00599 146 -0.89885 -0.90142 0.00256 148 -0.81453 -0.81253 -0.00200 150 -0.73630 -0.73825 0.00195 152 -0.69739 -0.70091 0.00352 154 -0.68916 -0.69221 0.00304 156 -0.70896 -0.71224 0.00328 158 -0.75857 -0.75892 0.00035 160 -0.82098 -0.81819 -0.00279 162 -0.86220 -0.85953 -0.00267 164 -0.85919 -0.85632 -0.00288 166 -0.81350 -0.81075 -0.00275 168 -0.75053 -0.75146 0.00092 170 -0.70410 -0.70764 0.00353 172 -0.68863 -0.69167 0.00304 174 -0.70118 -0.70456 0.00338 176 -0.74381 -0.74520 0.00139 178 -0.80603 -0.80369 -0.00234 180 -0.85553 -0.85269 -0.00283 182 -0.86446 -0.86177 -0.00269 184 -0.82787 -0.82478 -0.00309 186 -0.76535 -0.76555 0.00020 188 -0.76416 -0.76412 -0.00004 190 -0.76266 -0.76232 -0.00034 192 -0.76360 -0.76337 -0.00023 194 -0.76585 -0.76593 0.00007 196 -0.76622 -0.76634 0.00012 198 -0.76417 -0.76402 -0.00015 200 -0.76263 -0.76228 -0.00035 202 -0.76367 -0.76353 -0.00014 204 -0.76526 -0.76544 0.00018 206 -0.76463 -0.76468 0.00005 208 -0.76287 -0.76257 -0.00029 210 -0.76312 -0.76283 -0.00029 212 -0.76536 -0.76536 0.00001 214 -0.76641 -0.76655 0.00015 216 -0.76478 -0.76470 -0.00007 218 -0.76279 -0.76246 -0.00033 220 -0.76322 -0.76299 -0.00022 222 -0.76501 -0.76514 0.00013 224 -0.79799 -0.79587 -0.00213 226 -0.85114 -0.84807 -0.00307 228 -0.86599 -0.86342 -0.00257 230 -0.83454 -0.83155 -0.00299 232 -0.77423 -0.77354 -0.00070 234 -0.71873 -0.72165 0.00292 236 -0.69138 -0.69454 0.00315 238 -0.69265 -0.69601 0.00335 240 -0.72364 -0.72642 0.00277 242 -0.78193 -0.78069 -0.00125 244 -0.84057 -0.83740 -0.00317 246 -0.86675 -0.86418 -0.00257 248 -0.84619 -0.84322 -0.00297 250 -0.79025 -0.78862 -0.00163 252 -0.73041 -0.73269 0.00228 254 -0.69535 -0.69865 0.00330 256 -0.68977 -0.69293 0.00316 258 -0.71286 -0.71616 0.00330 260 -0.76500 -0.76465 -0.00036 262 -0.86183 -0.86099 -0.00083 264 -0.91998 -0.92559 0.00561 266 -0.90534 -0.90875 0.00341 268 -0.82599 -0.82395 -0.00203 270 -0.73101 -0.73248 0.00147 272 -0.68020 -0.67882 -0.00138 274 -0.67182 -0.66475 -0.00707 276 -0.68384 -0.68348 -0.00036 278 -0.74226 -0.74314 0.00088 280 -0.83901 -0.83720 -0.00180 282 -0.91165 -0.91596 0.00431 284 -0.91611 -0.92109 0.00499 286 -0.84984 -0.84838 -0.00146 288 -0.75241 -0.75274 0.00033 290 -0.68752 -0.68807 0.00055 292 -0.67201 -0.66520 -0.00681 294 -0.67787 -0.67540 -0.00248 296 -0.72226 -0.72405 0.00179 298 -0.80021 -0.79854 -0.00167 300 -0.87659 -0.87793 0.00134 302 -0.89766 -0.90143 0.00377 304 -0.85143 -0.85059 -0.00084 306 -0.76445 -0.76381 -0.00064 308 -0.69205 -0.69432 0.00227 310 -0.66645 -0.66331 -0.00313 312 -0.66833 -0.66579 -0.00254 314 -0.70021 -0.70241 0.00220 316 -0.77747 -0.77640 -0.00107 318 -0.86136 -0.86138 0.00002 320 -0.89890 -0.90287 0.00397 322 -0.86850 -0.86891 0.00041 324 -0.78719 -0.78563 -0.00156 326 -0.70589 -0.70822 0.00232 328 -0.66925 -0.66763 -0.00162 330 -0.66603 -0.66225 -0.00378 332 -0.68786 -0.68960 0.00174 334 -0.73107 -0.73074 -0.00032 336 -0.78085 -0.77687 -0.00398 338 -0.80997 -0.80511 -0.00487 340 -0.80234 -0.79750 -0.00485 342 -0.76200 -0.75896 -0.00304 344 -0.71116 -0.71270 0.00154 346 -0.67560 -0.68027 0.00467 348 -0.66537 -0.67040 0.00502 350 -0.67973 -0.68406 0.00433 352 -0.71856 -0.71943 0.00087 354 -0.76935 -0.76600 -0.00335 356 -0.80583 -0.80103 -0.00480 358 -0.80784 -0.80293 -0.00491 360 -0.77416 -0.77036 -0.00381 362 -0.72329 -0.72361 0.00032 364 -0.68217 -0.68640 0.00423 366 -0.66561 -0.67065 0.00504 368 -0.67378 -0.67846 0.00469 370 -0.70690 -0.70890 0.00200 372 -0.70868 -0.70778 -0.00090 374 -0.71824 -0.71593 -0.00231 376 -0.72076 -0.71808 -0.00268 378 -0.71502 -0.71314 -0.00187 380 -0.70375 -0.70356 -0.00019 382 -0.69216 -0.69381 0.00164 384 -0.68531 -0.68807 0.00276 386 -0.68594 -0.68861 0.00267 388 -0.69380 -0.69520 0.00141 390 -0.70568 -0.70523 -0.00045 392 -0.71638 -0.71434 -0.00204 394 -0.72093 -0.71823 -0.00270 396 -0.71714 -0.71496 -0.00218 398 -0.70681 -0.70616 -0.00066 400 -0.69478 -0.69601 0.00122 402 -0.68638 -0.68897 0.00259 404 -0.68504 -0.68785 0.00281 406 -0.69128 -0.69309 0.00181 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.27574E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.27574E-02 0.70725E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.70884 -0.70794 -0.00090 4 -0.71840 -0.71611 -0.00230 6 -0.72094 -0.71827 -0.00266 8 -0.71522 -0.71335 -0.00186 10 -0.70397 -0.70377 -0.00019 12 -0.69239 -0.69402 0.00163 14 -0.68553 -0.68827 0.00274 16 -0.68613 -0.68878 0.00265 18 -0.69396 -0.69536 0.00140 20 -0.70583 -0.70539 -0.00045 22 -0.71654 -0.71451 -0.00203 24 -0.72110 -0.71842 -0.00268 26 -0.71733 -0.71517 -0.00217 28 -0.70703 -0.70637 -0.00066 30 -0.69501 -0.69622 0.00121 32 -0.68660 -0.68916 0.00256 34 -0.68524 -0.68803 0.00279 36 -0.69146 -0.69325 0.00179 38 -0.73094 -0.73062 -0.00031 40 -0.78075 -0.77678 -0.00397 42 -0.80993 -0.80509 -0.00484 44 -0.80237 -0.79755 -0.00481 46 -0.76208 -0.75906 -0.00302 48 -0.71128 -0.71281 0.00153 50 -0.67569 -0.68033 0.00465 52 -0.66538 -0.67038 0.00500 54 -0.67965 -0.68398 0.00433 56 -0.71844 -0.71932 0.00088 58 -0.76924 -0.76590 -0.00334 60 -0.80577 -0.80099 -0.00478 62 -0.80784 -0.80297 -0.00488 64 -0.77423 -0.77045 -0.00378 66 -0.72340 -0.72372 0.00032 68 -0.68227 -0.68647 0.00421 70 -0.66564 -0.67066 0.00501 72 -0.67372 -0.67839 0.00468 74 -0.70678 -0.70878 0.00201 76 -0.79994 -0.79826 -0.00169 78 -0.87642 -0.87773 0.00131 80 -0.89759 -0.90135 0.00377 82 -0.85141 -0.85058 -0.00083 84 -0.76445 -0.76381 -0.00064 86 -0.69203 -0.69429 0.00226 88 -0.66635 -0.66322 -0.00314 90 -0.66812 -0.66559 -0.00253 92 -0.69991 -0.70213 0.00222 94 -0.77718 -0.77611 -0.00108 96 -0.86117 -0.86115 -0.00001 98 -0.89880 -0.90276 0.00396 100 -0.86847 -0.86889 0.00042 102 -0.78719 -0.78563 -0.00156 104 -0.70588 -0.70820 0.00232 106 -0.66918 -0.66755 -0.00162 108 -0.66585 -0.66208 -0.00377 110 -0.68758 -0.68934 0.00177 112 -0.76476 -0.76441 -0.00035 114 -0.86166 -0.86081 -0.00085 116 -0.91992 -0.92552 0.00560 118 -0.90533 -0.90874 0.00341 120 -0.82596 -0.82392 -0.00205 122 -0.73094 -0.73241 0.00148 124 -0.68012 -0.67876 -0.00137 126 -0.67173 -0.66466 -0.00707 128 -0.68364 -0.68330 -0.00035 130 -0.74201 -0.74290 0.00089 132 -0.83882 -0.83700 -0.00182 134 -0.91157 -0.91586 0.00430 136 -0.91609 -0.92108 0.00499 138 -0.84983 -0.84836 -0.00147 140 -0.75235 -0.75268 0.00033 142 -0.68744 -0.68801 0.00057 144 -0.67193 -0.66512 -0.00680 146 -0.67771 -0.67524 -0.00247 148 -0.72201 -0.72382 0.00181 150 -0.79793 -0.79581 -0.00212 152 -0.85115 -0.84811 -0.00305 154 -0.86608 -0.86353 -0.00255 156 -0.83458 -0.83159 -0.00299 158 -0.77417 -0.77347 -0.00070 160 -0.71869 -0.72163 0.00294 162 -0.69147 -0.69460 0.00314 164 -0.69272 -0.69605 0.00333 166 -0.72360 -0.72637 0.00277 168 -0.78186 -0.78062 -0.00124 170 -0.84056 -0.83741 -0.00315 172 -0.86683 -0.86428 -0.00254 174 -0.84626 -0.84329 -0.00297 176 -0.79021 -0.78857 -0.00164 178 -0.73035 -0.73264 0.00229 180 -0.69541 -0.69871 0.00329 182 -0.68986 -0.69299 0.00314 184 -0.71285 -0.71614 0.00329 186 -0.76536 -0.76555 0.00019 188 -0.76423 -0.76418 -0.00004 190 -0.76282 -0.76249 -0.00034 192 -0.76373 -0.76350 -0.00024 194 -0.76583 -0.76590 0.00007 196 -0.76616 -0.76628 0.00012 198 -0.76427 -0.76411 -0.00016 200 -0.76281 -0.76245 -0.00035 202 -0.76376 -0.76362 -0.00014 204 -0.76528 -0.76545 0.00018 206 -0.76467 -0.76472 0.00005 208 -0.76301 -0.76272 -0.00029 210 -0.76328 -0.76299 -0.00030 212 -0.76537 -0.76538 0.00000 214 -0.76634 -0.76648 0.00015 216 -0.76483 -0.76476 -0.00008 218 -0.76296 -0.76262 -0.00034 220 -0.76334 -0.76311 -0.00022 222 -0.76504 -0.76516 0.00013 224 -0.73624 -0.73819 0.00195 226 -0.69743 -0.70093 0.00350 228 -0.68926 -0.69228 0.00302 230 -0.70895 -0.71225 0.00329 232 -0.75849 -0.75885 0.00036 234 -0.82100 -0.81819 -0.00281 236 -0.86229 -0.85964 -0.00266 238 -0.85923 -0.85639 -0.00285 240 -0.81345 -0.81071 -0.00274 242 -0.75046 -0.75138 0.00092 244 -0.70412 -0.70763 0.00352 246 -0.68872 -0.69174 0.00302 248 -0.70121 -0.70459 0.00338 250 -0.74373 -0.74513 0.00140 252 -0.80602 -0.80366 -0.00236 254 -0.85561 -0.85278 -0.00282 256 -0.86452 -0.86186 -0.00266 258 -0.82784 -0.82477 -0.00307 260 -0.76476 -0.76441 -0.00035 262 -0.69273 -0.69399 0.00125 264 -0.67240 -0.66612 -0.00628 266 -0.67558 -0.67201 -0.00358 268 -0.71271 -0.71478 0.00207 270 -0.80099 -0.79917 -0.00182 272 -0.89031 -0.89187 0.00156 274 -0.92351 -0.92971 0.00620 276 -0.88190 -0.88261 0.00071 278 -0.78925 -0.78779 -0.00145 280 -0.70548 -0.70747 0.00200 282 -0.67420 -0.66959 -0.00461 284 -0.67307 -0.66753 -0.00554 286 -0.69819 -0.69997 0.00179 288 -0.77606 -0.77514 -0.00092 290 -0.87158 -0.87139 -0.00019 292 -0.92222 -0.92821 0.00599 294 -0.89874 -0.90129 0.00255 296 -0.81432 -0.81230 -0.00202 298 -0.71550 -0.71743 0.00193 300 -0.67213 -0.67120 -0.00092 302 -0.66504 -0.66091 -0.00413 304 -0.68149 -0.68294 0.00145 306 -0.74271 -0.74327 0.00056 308 -0.83163 -0.82995 -0.00168 310 -0.89197 -0.89496 0.00299 312 -0.88803 -0.89061 0.00258 314 -0.82215 -0.82045 -0.00170 316 -0.73403 -0.73510 0.00107 318 -0.67843 -0.67907 0.00063 320 -0.66489 -0.66054 -0.00436 322 -0.67403 -0.67407 0.00004 324 -0.72293 -0.72460 0.00166 326 -0.80992 -0.80798 -0.00194 328 -0.88215 -0.88394 0.00179 330 -0.89558 -0.89911 0.00353 332 -0.84284 -0.84174 -0.00110 334 -0.73094 -0.73062 -0.00031 336 -0.68719 -0.69096 0.00377 338 -0.66663 -0.67158 0.00496 340 -0.67075 -0.67563 0.00489 342 -0.70021 -0.70283 0.00263 344 -0.74925 -0.74721 -0.00204 346 -0.79475 -0.79010 -0.00464 348 -0.81169 -0.80682 -0.00487 350 -0.79091 -0.78652 -0.00440 352 -0.74387 -0.74240 -0.00147 354 -0.69628 -0.69927 0.00299 356 -0.66939 -0.67426 0.00487 358 -0.66742 -0.67241 0.00499 360 -0.69047 -0.69401 0.00353 362 -0.73620 -0.73530 -0.00090 364 -0.78525 -0.78094 -0.00431 366 -0.81099 -0.80611 -0.00488 368 -0.79935 -0.79470 -0.00465 370 -0.75679 -0.75430 -0.00250 372 -0.69673 -0.69769 0.00096 374 -0.68749 -0.68992 0.00243 376 -0.68493 -0.68777 0.00284 378 -0.69008 -0.69208 0.00200 380 -0.70088 -0.70117 0.00028 382 -0.71274 -0.71124 -0.00151 384 -0.72024 -0.71767 -0.00257 386 -0.71981 -0.71731 -0.00250 388 -0.71168 -0.71036 -0.00132 390 -0.69969 -0.70019 0.00050 392 -0.68928 -0.69142 0.00214 394 -0.68484 -0.68769 0.00285 396 -0.68813 -0.69044 0.00232 398 -0.69787 -0.69862 0.00076 400 -0.70999 -0.70889 -0.00110 402 -0.71902 -0.71662 -0.00240 404 -0.72072 -0.71809 -0.00263 406 -0.71427 -0.71257 -0.00170 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.27506E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.27506E-02 0.70680E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.84564 -0.84519 -0.00045 4 -0.84566 -0.84521 -0.00046 6 -0.84567 -0.84521 -0.00046 8 -0.84565 -0.84520 -0.00045 10 -0.84564 -0.84520 -0.00044 12 -0.84565 -0.84520 -0.00045 14 -0.84567 -0.84521 -0.00046 16 -0.84566 -0.84521 -0.00046 18 -0.84564 -0.84519 -0.00045 20 -0.84563 -0.84519 -0.00045 22 -0.84565 -0.84520 -0.00045 24 -0.84567 -0.84521 -0.00046 26 -0.84566 -0.84521 -0.00045 28 -0.84564 -0.84520 -0.00044 30 -0.84564 -0.84520 -0.00044 32 -0.84566 -0.84521 -0.00045 34 -0.84567 -0.84521 -0.00046 36 -0.84565 -0.84520 -0.00045 38 -0.84180 -0.84227 0.00046 40 -0.84202 -0.84239 0.00037 42 -0.84234 -0.84258 0.00024 44 -0.84226 -0.84254 0.00028 46 -0.84192 -0.84235 0.00043 48 -0.84186 -0.84232 0.00046 50 -0.84219 -0.84250 0.00031 52 -0.84237 -0.84260 0.00023 54 -0.84211 -0.84244 0.00033 56 -0.84180 -0.84226 0.00046 58 -0.84192 -0.84233 0.00041 60 -0.84229 -0.84255 0.00026 62 -0.84233 -0.84258 0.00025 64 -0.84200 -0.84240 0.00040 66 -0.84183 -0.84230 0.00047 68 -0.84209 -0.84245 0.00036 70 -0.84236 -0.84260 0.00023 72 -0.84221 -0.84250 0.00029 74 -0.84186 -0.84230 0.00044 76 -0.83899 -0.83923 0.00024 78 -0.83979 -0.83970 -0.00009 80 -0.84016 -0.83993 -0.00023 82 -0.83954 -0.83958 0.00004 84 -0.83895 -0.83924 0.00029 86 -0.83934 -0.83947 0.00013 88 -0.84009 -0.83990 -0.00019 90 -0.83997 -0.83981 -0.00016 92 -0.83914 -0.83931 0.00017 94 -0.83887 -0.83915 0.00028 96 -0.83957 -0.83957 0.00000 98 -0.84017 -0.83994 -0.00024 100 -0.83976 -0.83971 -0.00005 102 -0.83902 -0.83928 0.00026 104 -0.83915 -0.83936 0.00021 106 -0.83994 -0.83981 -0.00013 108 -0.84010 -0.83989 -0.00021 110 -0.83936 -0.83944 0.00009 112 -0.83728 -0.83697 -0.00031 114 -0.83785 -0.83754 -0.00032 116 -0.83874 -0.83841 -0.00033 118 -0.83859 -0.83826 -0.00033 120 -0.83765 -0.83734 -0.00032 122 -0.83749 -0.83718 -0.00031 124 -0.83838 -0.83805 -0.00033 126 -0.83882 -0.83849 -0.00033 128 -0.83809 -0.83777 -0.00032 130 -0.83730 -0.83699 -0.00031 132 -0.83760 -0.83729 -0.00031 134 -0.83856 -0.83824 -0.00033 136 -0.83875 -0.83842 -0.00033 138 -0.83788 -0.83756 -0.00032 140 -0.83740 -0.83709 -0.00031 142 -0.83813 -0.83780 -0.00033 144 -0.83883 -0.83850 -0.00033 146 -0.83836 -0.83803 -0.00032 148 -0.83744 -0.83713 -0.00031 150 -0.83962 -0.83969 0.00007 152 -0.84364 -0.84402 0.00038 154 -0.84547 -0.84598 0.00051 156 -0.84225 -0.84250 0.00025 158 -0.83910 -0.83914 0.00004 160 -0.84118 -0.84135 0.00017 162 -0.84507 -0.84554 0.00047 164 -0.84452 -0.84498 0.00045 166 -0.84041 -0.84055 0.00014 168 -0.83906 -0.83909 0.00003 170 -0.84254 -0.84284 0.00030 172 -0.84551 -0.84604 0.00052 174 -0.84337 -0.84370 0.00033 176 -0.83949 -0.83955 0.00007 178 -0.84019 -0.84030 0.00011 180 -0.84432 -0.84473 0.00041 182 -0.84520 -0.84570 0.00050 184 -0.84146 -0.84167 0.00021 186 -0.85137 -0.85168 0.00032 188 -0.86016 -0.86020 0.00003 190 -0.87250 -0.87246 -0.00004 192 -0.86932 -0.86926 -0.00006 194 -0.85555 -0.85572 0.00017 196 -0.85320 -0.85346 0.00026 198 -0.86616 -0.86611 -0.00005 200 -0.87350 -0.87347 -0.00003 202 -0.86387 -0.86384 -0.00003 204 -0.85198 -0.85227 0.00029 206 -0.85666 -0.85678 0.00012 208 -0.87041 -0.87035 -0.00006 210 -0.87186 -0.87181 -0.00005 212 -0.85884 -0.85891 0.00007 214 -0.85190 -0.85221 0.00032 216 -0.86242 -0.86241 -0.00001 218 -0.87323 -0.87320 -0.00004 220 -0.86743 -0.86738 -0.00006 222 -0.85386 -0.85407 0.00022 224 -0.88102 -0.88077 -0.00024 226 -0.90405 -0.90352 -0.00053 228 -0.91360 -0.91334 -0.00026 230 -0.89547 -0.89490 -0.00057 232 -0.87765 -0.87757 -0.00008 234 -0.88943 -0.88894 -0.00049 236 -0.91130 -0.91095 -0.00035 238 -0.90904 -0.90861 -0.00042 240 -0.88586 -0.88545 -0.00041 242 -0.87782 -0.87772 -0.00010 244 -0.89810 -0.89752 -0.00058 246 -0.91411 -0.91386 -0.00025 248 -0.90174 -0.90119 -0.00055 250 -0.87987 -0.87969 -0.00018 252 -0.88387 -0.88353 -0.00034 254 -0.90705 -0.90658 -0.00047 256 -0.91246 -0.91215 -0.00031 258 -0.89180 -0.89126 -0.00054 260 -0.90058 -0.90083 0.00025 262 -0.91548 -0.91554 0.00007 264 -0.93587 -0.93656 0.00069 266 -0.93048 -0.93091 0.00043 268 -0.90762 -0.90773 0.00011 270 -0.90367 -0.90384 0.00018 272 -0.92521 -0.92545 0.00025 274 -0.93747 -0.93826 0.00079 276 -0.92170 -0.92185 0.00015 278 -0.90166 -0.90189 0.00022 280 -0.90961 -0.90969 0.00008 282 -0.93250 -0.93301 0.00052 284 -0.93466 -0.93529 0.00063 286 -0.91307 -0.91314 0.00007 288 -0.90149 -0.90173 0.00023 290 -0.91905 -0.91916 0.00011 292 -0.93697 -0.93773 0.00076 294 -0.92758 -0.92789 0.00031 296 -0.90482 -0.90497 0.00014 298 -0.90659 -0.90683 0.00024 300 -0.91997 -0.91994 -0.00004 302 -0.92557 -0.92554 -0.00002 304 -0.91488 -0.91490 0.00002 306 -0.90461 -0.90493 0.00032 308 -0.91134 -0.91143 0.00010 310 -0.92413 -0.92410 -0.00003 312 -0.92286 -0.92282 -0.00004 314 -0.90934 -0.90948 0.00015 316 -0.90471 -0.90502 0.00031 318 -0.91645 -0.91644 -0.00001 320 -0.92583 -0.92581 -0.00002 322 -0.91849 -0.91847 -0.00002 324 -0.90586 -0.90613 0.00027 326 -0.90818 -0.90837 0.00019 328 -0.92167 -0.92163 -0.00004 330 -0.92492 -0.92489 -0.00003 332 -0.91282 -0.91288 0.00006 334 -0.88286 -0.88262 -0.00023 336 -0.88527 -0.88480 -0.00047 338 -0.88869 -0.88790 -0.00079 340 -0.88774 -0.88703 -0.00070 342 -0.88391 -0.88357 -0.00034 344 -0.88325 -0.88298 -0.00028 346 -0.88679 -0.88616 -0.00062 348 -0.88888 -0.88807 -0.00081 350 -0.88621 -0.88564 -0.00057 352 -0.88293 -0.88268 -0.00025 354 -0.88422 -0.88384 -0.00038 356 -0.88803 -0.88729 -0.00074 358 -0.88839 -0.88762 -0.00077 360 -0.88477 -0.88435 -0.00043 362 -0.88291 -0.88267 -0.00024 364 -0.88580 -0.88528 -0.00052 366 -0.88886 -0.88806 -0.00081 368 -0.88729 -0.88662 -0.00066 370 -0.88354 -0.88323 -0.00030 372 -0.85400 -0.85463 0.00063 374 -0.85418 -0.85478 0.00060 376 -0.85424 -0.85483 0.00059 378 -0.85408 -0.85469 0.00062 380 -0.85392 -0.85456 0.00064 382 -0.85400 -0.85462 0.00063 384 -0.85417 -0.85477 0.00059 386 -0.85415 -0.85475 0.00060 388 -0.85396 -0.85458 0.00063 390 -0.85389 -0.85453 0.00064 392 -0.85406 -0.85467 0.00061 394 -0.85419 -0.85478 0.00059 396 -0.85409 -0.85470 0.00061 398 -0.85393 -0.85457 0.00064 400 -0.85397 -0.85461 0.00063 402 -0.85418 -0.85478 0.00060 404 -0.85424 -0.85483 0.00059 406 -0.85408 -0.85470 0.00062 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.34395E-03 ATOM 3 LARGEST SIGMA AT R(781)= 2.120 and MAX DIFF: 0.34395E-03 0.81468E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.73478 -0.73478 0.00000 4 -0.73469 -0.73469 0.00001 6 -0.73463 -0.73464 0.00001 8 -0.73467 -0.73467 0.00001 10 -0.73471 -0.73471 0.00000 12 -0.73468 -0.73469 0.00001 14 -0.73463 -0.73464 0.00001 16 -0.73466 -0.73467 0.00001 18 -0.73476 -0.73476 0.00000 20 -0.73479 -0.73479 0.00000 22 -0.73471 -0.73472 0.00001 24 -0.73463 -0.73464 0.00001 26 -0.73465 -0.73466 0.00001 28 -0.73470 -0.73471 0.00001 30 -0.73469 -0.73470 0.00001 32 -0.73464 -0.73465 0.00001 34 -0.73465 -0.73466 0.00001 36 -0.73474 -0.73474 0.00001 38 -0.74023 -0.74019 -0.00003 40 -0.73924 -0.73922 -0.00001 42 -0.73779 -0.73781 0.00002 44 -0.73807 -0.73808 0.00001 46 -0.73952 -0.73950 -0.00002 48 -0.73977 -0.73974 -0.00003 50 -0.73842 -0.73842 0.00000 52 -0.73766 -0.73769 0.00002 54 -0.73881 -0.73881 0.00000 56 -0.74015 -0.74012 -0.00003 58 -0.73963 -0.73961 -0.00002 60 -0.73805 -0.73806 0.00001 62 -0.73781 -0.73783 0.00002 64 -0.73919 -0.73917 -0.00002 66 -0.73990 -0.73987 -0.00003 68 -0.73880 -0.73879 -0.00001 70 -0.73767 -0.73769 0.00002 72 -0.73840 -0.73840 0.00001 74 -0.73995 -0.73992 -0.00003 76 -0.74774 -0.74773 -0.00001 78 -0.74250 -0.74250 0.00000 80 -0.74016 -0.74020 0.00003 82 -0.74432 -0.74431 -0.00001 84 -0.74821 -0.74820 -0.00001 86 -0.74569 -0.74568 -0.00002 88 -0.74073 -0.74076 0.00003 90 -0.74132 -0.74134 0.00002 92 -0.74667 -0.74666 -0.00002 94 -0.74844 -0.74843 -0.00001 96 -0.74389 -0.74389 -0.00001 98 -0.74008 -0.74012 0.00004 100 -0.74294 -0.74294 0.00000 102 -0.74775 -0.74774 -0.00001 104 -0.74687 -0.74686 -0.00002 106 -0.74168 -0.74169 0.00001 108 -0.74047 -0.74050 0.00003 110 -0.74534 -0.74532 -0.00002 112 -0.75222 -0.75227 0.00006 114 -0.74715 -0.74713 -0.00002 116 -0.73978 -0.73979 0.00001 118 -0.74176 -0.74175 -0.00001 120 -0.74981 -0.74983 0.00001 122 -0.75116 -0.75120 0.00004 124 -0.74372 -0.74370 -0.00003 126 -0.73921 -0.73923 0.00002 128 -0.74497 -0.74494 -0.00003 130 -0.75186 -0.75191 0.00005 132 -0.74918 -0.74918 0.00000 134 -0.74106 -0.74105 -0.00001 136 -0.74027 -0.74027 0.00000 138 -0.74799 -0.74798 -0.00001 140 -0.75187 -0.75192 0.00005 142 -0.74587 -0.74584 -0.00002 144 -0.73936 -0.73938 0.00001 146 -0.74284 -0.74282 -0.00002 148 -0.75080 -0.75083 0.00003 150 -0.74623 -0.74622 -0.00001 152 -0.73901 -0.73898 -0.00003 154 -0.73590 -0.73592 0.00001 156 -0.74191 -0.74187 -0.00004 158 -0.74742 -0.74744 0.00001 160 -0.74386 -0.74383 -0.00003 162 -0.73675 -0.73675 0.00000 164 -0.73739 -0.73739 -0.00001 166 -0.74476 -0.74473 -0.00002 168 -0.74719 -0.74720 0.00001 170 -0.74093 -0.74089 -0.00004 172 -0.73575 -0.73576 0.00002 174 -0.73993 -0.73990 -0.00003 176 -0.74677 -0.74677 0.00000 178 -0.74553 -0.74552 -0.00002 180 -0.73813 -0.73811 -0.00002 182 -0.73625 -0.73626 0.00001 184 -0.74291 -0.74288 -0.00004 186 -0.74351 -0.74354 0.00003 188 -0.73968 -0.73968 0.00000 190 -0.73417 -0.73420 0.00003 192 -0.73577 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390 -0.73479 -0.73479 0.00000 392 -0.73471 -0.73472 0.00001 394 -0.73464 -0.73464 0.00001 396 -0.73465 -0.73466 0.00001 398 -0.73470 -0.73471 0.00001 400 -0.73469 -0.73470 0.00001 402 -0.73464 -0.73465 0.00001 404 -0.73465 -0.73465 0.00001 406 -0.73474 -0.73474 0.00001 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.21477E-04 ATOM 4 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.21477E-04 0.56871E-04 SELECTED FOURIERCOEFF. 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-0.47022E-17 0 0176 0.16462E-03 -0.26609E-17 0.16462E-03 -0.26609E-17 0 0177 0.25236E-17 -0.27843E-17 0.25236E-17 -0.27843E-17 0 0178 0.17583E-03 -0.18580E-17 0.17583E-03 -0.18580E-17 0 0179 0.74374E-18 0.11861E-17 0.74374E-18 0.11861E-17 0 0180 0.15358E-02 0.34540E-17 0.15358E-02 0.34540E-17 0 0181 -0.97467E-18 0.13930E-17 -0.97467E-18 0.13930E-17 0 0182 0.19695E-02 0.24096E-18 0.19695E-02 0.24096E-18 0 0183 0.19404E-17 -0.41025E-17 0.19404E-17 -0.41025E-17 0 0184 0.24123E-02 0.27724E-17 0.24123E-02 0.27724E-17 0 0185 -0.42642E-17 -0.10305E-17 -0.42642E-17 -0.10305E-17 0 0186 0.10890E-01 0.58481E-18 0.10890E-01 0.58481E-18 0 0187 0.68971E-18 -0.19406E-17 0.68971E-18 -0.19406E-17 0 0188 -0.16512E-01 0.48863E-17 -0.16512E-01 0.48863E-17 0 0189 0.29351E-18 -0.19787E-17 0.29351E-18 -0.19787E-17 0 0190 -0.18668E-01 0.12568E-16 -0.18668E-01 0.12568E-16 0 0191 -0.19450E-17 0.40874E-17 -0.19450E-17 0.40874E-17 v-mean, v0,u0 (4.370974388355651E-002,-3.258616308349261E-018) (2.665315587537707E-003,-3.258616308349261E-018) (859.944508083690,0.000000000000000E+000) (-4.104442829601881E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -525.392383 1880.911365 SPHERE CHARGE L= 2 : 0.000077 -0.000272 SPHERE CHARGE L= 2 : -0.000002 -0.000007 SPHERE CHARGE L= 3 : 0.005512 -0.000684 SPHERE CHARGE L= 4 : 0.000299 0.000106 SPHERE CHARGE L= 4 : -0.000014 -0.000077 SPHERE CHARGE L= 4 : 0.000062 -0.000193 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000011 0.000016 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000152 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -525.386286 SPHERE= 2 Fe1 L= 0 : -525.392383 1880.911365 SPHERE CHARGE L= 2 : 0.000077 -0.000272 SPHERE CHARGE L= 2 : -0.000002 -0.000007 SPHERE CHARGE L= 3 : 0.005512 -0.000684 SPHERE CHARGE L= 4 : 0.000299 0.000106 SPHERE CHARGE L= 4 : -0.000014 -0.000077 SPHERE CHARGE L= 4 : 0.000062 -0.000193 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000011 0.000016 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000152 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -525.386286 SPHERE= 3 Fe2 L= 0 : -525.387898 1880.916015 SPHERE CHARGE L= 2 : 0.000077 -0.000273 SPHERE CHARGE L= 2 : -0.000002 -0.000005 SPHERE CHARGE L= 3 : 0.005512 -0.000687 SPHERE CHARGE L= 4 : 0.000293 0.000090 SPHERE CHARGE L= 4 : -0.000013 -0.000069 SPHERE CHARGE L= 4 : 0.000061 -0.000204 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000011 0.000016 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000152 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -525.381807 SPHERE= 4 Fe2 L= 0 : -525.387898 1880.916015 SPHERE CHARGE L= 2 : 0.000077 -0.000273 SPHERE CHARGE L= 2 : -0.000002 -0.000005 SPHERE CHARGE L= 3 : 0.005512 -0.000687 SPHERE CHARGE L= 4 : 0.000293 0.000090 SPHERE CHARGE L= 4 : -0.000013 -0.000069 SPHERE CHARGE L= 4 : 0.000061 -0.000204 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000011 0.000016 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000152 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -525.381807 SPHERE= 5 As1 L= 0 : -938.188972 3393.568786 SPHERE CHARGE L= 1 : 0.000615 0.000117 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 -0.000002 SPHERE CHARGE L= 2 : 0.000002 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000068 -0.000114 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000116 -0.000178 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000092 0.000066 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000081 0.000067 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000023 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000026 0.000034 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000007 0.000010 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -938.187942 SPHERE= 6 As1 L= 0 : -938.188972 3393.568786 SPHERE CHARGE L= 1 : 0.000615 0.000117 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 -0.000002 SPHERE CHARGE L= 2 : 0.000002 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000068 -0.000114 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000116 -0.000178 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000092 0.000066 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000081 0.000067 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000023 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000026 0.000034 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000007 0.000010 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -938.187942 SPHERE= 7 As1 L= 0 : -938.188972 3393.568786 SPHERE CHARGE L= 1 : 0.000615 0.000117 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 -0.000002 SPHERE CHARGE L= 2 : 0.000002 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000068 -0.000114 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000116 -0.000178 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000092 0.000066 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000081 0.000067 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000023 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000026 0.000034 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000007 0.000010 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -938.187942 SPHERE= 8 As1 L= 0 : -938.188972 3393.568786 SPHERE CHARGE L= 1 : 0.000615 0.000117 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 -0.000002 SPHERE CHARGE L= 2 : 0.000002 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000068 -0.000114 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000116 -0.000178 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000092 0.000066 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000081 0.000067 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000023 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000026 0.000034 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000007 0.000010 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -938.187942 SPHERE= 9 Ba1 L= 0 : -3094.198139 13170.515337 SPHERE CHARGE L= 2 : 0.000006 0.000010 SPHERE CHARGE L= 2 : 0.000019 0.000031 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000003 -0.000009 SPHERE CHARGE L= 4 : -0.000011 -0.000042 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000001 -0.000006 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -3094.198128 SPHERE=10 Ba1 L= 0 : -3094.198139 13170.515337 SPHERE CHARGE L= 2 : 0.000006 0.000010 SPHERE CHARGE L= 2 : 0.000019 0.000031 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000003 -0.000009 SPHERE CHARGE L= 4 : -0.000011 -0.000042 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000001 -0.000006 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -3094.198128 PLANE WAVE CONTRIBUTION TOTAL= -1.146012 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -16.946296 SPHERE 2 Fe2 = -16.948886 SPHERE 3 As1 = -77.822488 SPHERE 4 Ba1 = -70.768208 -------------------------------------------------------------------------------- TOTAL VALUE = -12226.316099 (H) :DEN : DENSITY INTEGRALS = -24452.63219873 :DEN : DENSITY INTEGRALS = -24452.63219873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35639 -0.35639 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60368 -0.60368 :VZERO:v0,v0c,v0x -1.13442 -0.35639 -0.77803 v5,v5c,v5x -1.13442 -0.35639 -0.77803 :VZERY:v0,v0c,v0x -1.41317 -0.60368 -0.80949 v5,v5c,v5x -1.41317 -0.60368 -0.80949 :VZERX:v0,v0c,v0x -0.46390 0.19289 -0.65680 v5,v5c,v5x -0.46390 0.19289 -0.65680 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 6.2 100. PERCENT TIME MULTIPOLMOMENTS: 0.2 4. PERCENT TIME COULOMB POT INT: 0.2 3. PERCENT TIME COULOMB POT RMT: 0.2 3. PERCENT TIME COULOMB POT SPH: 0.2 3. PERCENT TIME XCPOT SPHERES : 1.0 16. PERCENT TIME XCPOT INTERST : 2.8 46. PERCENT TIME TOTAL ENERGY : 0.9 14. PERCENT TIME REAN0, REAN3 : 0.87 0.01 TIME REANALYSE : 0.7 11. PERCENT