-------------------------------------------------- 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 = 27 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 = 0.238755246 0.000000000 L= 2 M= 0 SPHERE MM = 0.041139915 0.000000000 L= 2 M= 2 SPHERE MM = 0.000001432 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.657078274 L= 4 M= 0 SPHERE MM = 0.362317320 0.000000000 L= 4 M= 2 SPHERE MM = 0.000032642 0.000000000 L= 4 M= 4 SPHERE MM = 0.185406162 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.005403268 L= -5 M= 4 SPHERE MM = 0.000000000 0.000026004 L= 6 M= 0 SPHERE MM = -0.323255324 0.000000000 L= 6 M= 2 SPHERE MM = 0.000022445 0.000000000 L= 6 M= 4 SPHERE MM = 0.831217031 0.000000000 L= 6 M= 6 SPHERE MM = -0.000139404 0.000000000 L= 2 M=-2 SPHERE MM = 0.000001432 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.657078274 L= 4 M=-2 SPHERE MM = 0.000032642 0.000000000 L= 4 M=-4 SPHERE MM = 0.185406162 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.005403268 L= -5 M=-4 SPHERE MM = 0.000000000 -0.000026004 L= 6 M=-2 SPHERE MM = 0.000022445 0.000000000 L= 6 M=-4 SPHERE MM = 0.831217031 0.000000000 L= 6 M=-6 SPHERE MM = -0.000139404 0.000000000 ATOM= 2 Fe2 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.500 L= 0 M= 0 SPHERE MM = 0.238755084 0.000000000 L= 2 M= 0 SPHERE MM = 0.041148317 0.000000000 L= 2 M= 2 SPHERE MM = -0.000004128 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.657078239 L= 4 M= 0 SPHERE MM = 0.362299874 0.000000000 L= 4 M= 2 SPHERE MM = 0.000019174 0.000000000 L= 4 M= 4 SPHERE MM = 0.185414658 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 -0.005402022 L= -5 M= 4 SPHERE MM = 0.000000000 -0.000027151 L= 6 M= 0 SPHERE MM = -0.323259178 0.000000000 L= 6 M= 2 SPHERE MM = 0.000019671 0.000000000 L= 6 M= 4 SPHERE MM = 0.831214300 0.000000000 L= 6 M= 6 SPHERE MM = -0.000137232 0.000000000 L= 2 M=-2 SPHERE MM = -0.000004128 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.657078239 L= 4 M=-2 SPHERE MM = 0.000019174 0.000000000 L= 4 M=-4 SPHERE MM = 0.185414658 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 0.005402022 L= -5 M=-4 SPHERE MM = 0.000000000 0.000027151 L= 6 M=-2 SPHERE MM = 0.000019671 0.000000000 L= 6 M=-4 SPHERE MM = 0.831214300 0.000000000 L= 6 M=-6 SPHERE MM = -0.000137232 0.000000000 ATOM= 3 As1 Z=33.00 LM= 28 POSITION= 0.250 0.000 0.895 L= 0 M= 0 SPHERE MM = 0.628477695 0.000000000 L= 1 M= 1 SPHERE MM = 0.028385564 0.000000112 L= 2 M= 0 SPHERE MM = -0.001775661 0.000000000 L= 2 M= 2 SPHERE MM = 0.002186623 -0.000000323 L= 3 M= 1 SPHERE MM = 0.068171626 0.000000141 L= 3 M= 3 SPHERE MM = -0.088017729 -0.000000141 L= 4 M= 0 SPHERE MM = 0.124751094 0.000000000 L= 4 M= 2 SPHERE MM = -0.005253781 0.000000045 L= 4 M= 4 SPHERE MM = 0.078531207 0.000000116 L= 5 M= 1 SPHERE MM = -0.059858101 -0.000000192 L= 5 M= 3 SPHERE MM = -0.071710058 -0.000000301 L= 5 M= 5 SPHERE MM = -0.025781574 -0.000000092 L= 6 M= 0 SPHERE MM = -0.028906272 0.000000000 L= 6 M= 2 SPHERE MM = -0.005528055 0.000000118 L= 6 M= 4 SPHERE MM = 0.070249258 0.000000546 L= 6 M= 6 SPHERE MM = -0.008190426 0.000000014 L= 1 M=-1 SPHERE MM = -0.028385564 0.000000112 L= 2 M=-2 SPHERE MM = 0.002186623 0.000000323 L= 3 M=-1 SPHERE MM = -0.068171626 0.000000141 L= 3 M=-3 SPHERE MM = 0.088017729 -0.000000141 L= 4 M=-2 SPHERE MM = -0.005253781 -0.000000045 L= 4 M=-4 SPHERE MM = 0.078531207 -0.000000116 L= 5 M=-1 SPHERE MM = 0.059858101 -0.000000192 L= 5 M=-3 SPHERE MM = 0.071710058 -0.000000301 L= 5 M=-5 SPHERE MM = 0.025781574 -0.000000092 L= 6 M=-2 SPHERE MM = -0.005528055 -0.000000118 L= 6 M=-4 SPHERE MM = 0.070249258 -0.000000546 L= 6 M=-6 SPHERE MM = -0.008190426 -0.000000014 ATOM= 4 Ba1 Z=56.00 LM= 16 POSITION= 0.250 0.000 0.250 L= 0 M= 0 SPHERE MM = 0.832457027 0.000000000 L= 2 M= 0 SPHERE MM = -0.009794434 0.000000000 L= 2 M= 2 SPHERE MM = 0.012002993 -0.000000072 L= 4 M= 0 SPHERE MM = -0.038759701 0.000000000 L= 4 M= 2 SPHERE MM = -0.070228208 0.000000384 L= 4 M= 4 SPHERE MM = 0.029952616 0.000000704 L= 6 M= 0 SPHERE MM = 0.131915922 0.000000000 L= 6 M= 2 SPHERE MM = -0.057213816 -0.000000385 L= 6 M= 4 SPHERE MM = -0.079619931 -0.000000341 L= 6 M= 6 SPHERE MM = -0.084830120 -0.000000053 L= 2 M=-2 SPHERE MM = 0.012002993 0.000000072 L= 4 M=-2 SPHERE MM = -0.070228208 -0.000000384 L= 4 M=-4 SPHERE MM = 0.029952616 -0.000000704 L= 6 M=-2 SPHERE MM = -0.057213816 0.000000385 L= 6 M=-4 SPHERE MM = -0.079619931 0.000000341 L= 6 M=-6 SPHERE MM = -0.084830120 0.000000053 ATOM= 1 Fe1 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.744365169 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.058842381 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000012022 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.639178060 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.373638064 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.000023595 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.144102158 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.001595165 L= -5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.000026907 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.316128624 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.000037913 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.816336994 0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.000136802 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000012022 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.639178060 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.000023595 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.144102158 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.001595165 L= -5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000026907 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.000037913 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.816336994 0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.000136802 0.000000000 ATOM= 2 Fe2 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.744364883 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.058845763 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000014701 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.639178044 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.373627956 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.000015721 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.144106955 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.001594015 L= -5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000027998 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.316132232 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.000035330 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.816334360 0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.000134697 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000014701 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.639178044 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.000015721 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.144106955 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.001594015 L= -5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.000027998 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.000035330 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.816334360 0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.000134697 0.000000000 ATOM= 3 As1 Z=33.00 LM= 28 POSITION= 0.250 0.000 0.895 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.036002231 0.000000000 L= 1 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.026050572 -0.000000127 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.001913508 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.002326528 0.000000338 L= 3 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.069624447 -0.000000150 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.089900245 0.000000146 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.123904346 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.005184955 -0.000000051 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.077969205 -0.000000116 L= 5 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.058409263 0.000000193 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.069841487 0.000000305 L= 5 M= 5 PLANE WAVE MULTIPOLMOMENT = 0.025218102 0.000000091 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.028797100 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.005414712 -0.000000120 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.069711606 -0.000000547 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.008022114 -0.000000015 L= 1 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.026050572 -0.000000127 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.002326528 -0.000000338 L= 3 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.069624447 -0.000000150 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.089900245 0.000000146 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.005184955 0.000000051 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.077969205 0.000000116 L= 5 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.058409263 0.000000193 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.069841487 0.000000305 L= 5 M=-5 PLANE WAVE MULTIPOLMOMENT = -0.025218102 0.000000091 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.005414712 0.000000120 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.069711606 0.000000547 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.008022114 0.000000015 ATOM= 4 Ba1 Z=56.00 LM= 16 POSITION= 0.250 0.000 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.451369785 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.005391223 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.006638922 0.000000080 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.042388414 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.074282954 -0.000000406 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.030856769 -0.000000712 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.131171534 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.056763498 0.000000373 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.079530626 0.000000346 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.084165483 0.000000049 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.006638922 -0.000000080 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.074282954 0.000000406 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.030856769 0.000000712 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.056763498 -0.000000373 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.079530626 -0.000000346 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.084165483 -0.000000049 ATOM= 1 Fe1 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.983120415 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.017702466 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.000013454 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.017900213 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.011320744 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.000009047 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.041304004 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.003808103 L= -5 M= 4 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000000903 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.007126700 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000015468 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.014880037 0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000002602 0.000000000 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.000013454 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.017900213 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.000009047 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.041304004 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.003808103 L= -5 M=-4 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000000903 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000015468 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.014880037 0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000002602 0.000000000 ATOM= 2 Fe2 Z=26.00 LM= 13 POSITION= 0.000 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.983119967 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.017697445 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.000010574 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.017900195 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.011328082 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.000003453 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.041307703 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.003808007 L= -5 M= 4 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000000847 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.007126946 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000015659 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.014879940 0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000002535 0.000000000 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.000010574 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.017900195 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.000003453 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.041307703 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.003808007 L= -5 M=-4 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000000847 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000015659 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.014879940 0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000002535 0.000000000 ATOM= 3 As1 Z=33.00 LM= 28 POSITION= 0.250 0.000 0.895 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.664479926 0.000000000 L= 1 M= 1 PSEUDO MULTIPOLMOMENT = 0.002334991 -0.000000015 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000137847 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = -0.000139905 0.000000015 L= 3 M= 1 PSEUDO MULTIPOLMOMENT = -0.001452821 -0.000000009 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.001882516 0.000000005 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000846748 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = -0.000068826 -0.000000006 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000562002 -0.000000001 L= 5 M= 1 PSEUDO MULTIPOLMOMENT = -0.001448837 0.000000001 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.001868572 0.000000004 L= 5 M= 5 PSEUDO MULTIPOLMOMENT = -0.000563472 -0.000000001 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000109172 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000113344 -0.000000003 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000537652 -0.000000001 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000168312 -0.000000001 L= 1 M=-1 PSEUDO MULTIPOLMOMENT = -0.002334991 -0.000000015 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = -0.000139905 -0.000000015 L= 3 M=-1 PSEUDO MULTIPOLMOMENT = 0.001452821 -0.000000009 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.001882516 0.000000005 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = -0.000068826 0.000000006 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000562002 0.000000001 L= 5 M=-1 PSEUDO MULTIPOLMOMENT = 0.001448837 0.000000001 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.001868572 0.000000004 L= 5 M=-5 PSEUDO MULTIPOLMOMENT = 0.000563472 -0.000000001 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000113344 0.000000003 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000537652 0.000000001 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000168312 0.000000001 ATOM= 4 Ba1 Z=56.00 LM= 16 POSITION= 0.250 0.000 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.283826812 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.004403211 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.005364071 0.000000008 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003628713 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.004054746 -0.000000022 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000904153 -0.000000008 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000744388 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000450317 -0.000000012 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000089305 0.000000004 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000664638 -0.000000004 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.005364071 -0.000000008 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.004054746 0.000000022 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000904153 0.000000008 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000450317 0.000000012 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000089305 -0.000000004 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000664638 0.000000004 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 = 0.54554E+00 :EFG001: EFG = 0.44009 *10**21 V / m**2 V20 TOT/SRF= 0.38113 -0.00935 V22 TOT/SRF= 0.00361 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21643 0.00000 0.00000 -0.21643 0.00000 0.00000 0.00000 -0.22366 0.00000 0.00000 -0.22366 0.00000 0.00000 0.00000 0.44009 0.00000 0.00000 0.44009 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 = 0.01643 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54554E+00 :EFG002: EFG = 0.44109 *10**21 V / m**2 V20 TOT/SRF= 0.38200 -0.00934 V22 TOT/SRF= 0.00285 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21770 0.00000 0.00000 -0.21770 0.00000 0.00000 0.00000 -0.22340 0.00000 0.00000 -0.22340 0.00000 0.00000 0.00000 0.44109 0.00000 0.00000 0.44109 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 = 0.01292 amass, r0: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.97803 *10**21 V / m**2 V20 TOT/SRF= 0.42604 0.00207 V22 TOT/SRF= -0.73205 -0.00355 V22M TOT/SRF= 0.00007 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97803 0.00007 0.00000 -0.97803 0.00000 0.00000 0.00007 0.48608 0.00000 0.00000 0.48608 0.00000 0.00000 0.00000 0.49195 0.00000 0.00000 0.49195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00600 amass, r0: 137.300003051758 1.169883050906694E-004 nuc: 14 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14648E+00 :EFG004: EFG = -11.38766 *10**21 V / m**2 V20 TOT/SRF= 4.93727 0.02762 V22 TOT/SRF= -8.53712 -0.04784 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.38766 -0.00001 0.00000 -11.38766 0.00000 0.00000 -0.00001 5.68659 0.00000 0.00000 5.68659 0.00000 0.00000 0.00000 5.70107 0.00000 0.00000 5.70107 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 = 0.00127 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.69970 -0.70065 0.00095 4 -0.69054 -0.69291 0.00238 6 -0.68809 -0.69086 0.00276 8 -0.69333 -0.69527 0.00194 10 -0.70418 -0.70444 0.00027 12 -0.71600 -0.71454 -0.00146 14 -0.72341 -0.72093 -0.00249 16 -0.72288 -0.72047 -0.00241 18 -0.71466 -0.71339 -0.00127 20 -0.70265 -0.70315 0.00050 22 -0.69230 -0.69440 0.00210 24 -0.68797 -0.69075 0.00278 26 -0.69137 -0.69361 0.00224 28 -0.70116 -0.70189 0.00072 30 -0.71326 -0.71219 -0.00107 32 -0.72222 -0.71990 -0.00233 34 -0.72381 -0.72127 -0.00254 36 -0.71727 -0.71563 -0.00164 38 -0.73174 -0.73138 -0.00035 40 -0.68804 -0.69181 0.00377 42 -0.66789 -0.67280 0.00492 44 -0.67244 -0.67721 0.00477 46 -0.70215 -0.70466 0.00251 48 -0.75125 -0.74921 -0.00205 50 -0.79665 -0.79214 -0.00450 52 -0.81332 -0.80860 -0.00473 54 -0.79213 -0.78776 -0.00437 56 -0.74472 -0.74321 -0.00151 58 -0.69708 -0.70006 0.00298 60 -0.67053 -0.67537 0.00484 62 -0.66902 -0.67391 0.00489 64 -0.69237 -0.69578 0.00340 66 -0.73820 -0.73726 -0.00094 68 -0.78719 -0.78299 -0.00420 70 -0.81270 -0.80798 -0.00472 72 -0.80068 -0.79609 -0.00459 74 -0.75772 -0.75518 -0.00254 76 -0.71442 -0.71643 0.00200 78 -0.67158 -0.67079 -0.00078 80 -0.66511 -0.66104 -0.00407 82 -0.68182 -0.68324 0.00142 84 -0.74315 -0.74364 0.00049 86 -0.83213 -0.83047 -0.00166 88 -0.89233 -0.89541 0.00308 90 -0.88796 -0.89048 0.00252 92 -0.82146 -0.81957 -0.00189 94 -0.73294 -0.73402 0.00108 96 -0.67770 -0.67849 0.00078 98 -0.66485 -0.66057 -0.00428 100 -0.67432 -0.67436 0.00003 102 -0.72335 -0.72495 0.00160 104 -0.81042 -0.80846 -0.00195 106 -0.88257 -0.88445 0.00188 108 -0.89564 -0.89916 0.00353 110 -0.84231 -0.84102 -0.00128 112 -0.76365 -0.76335 -0.00030 114 -0.69195 -0.69323 0.00129 116 -0.67182 -0.66554 -0.00627 118 -0.67508 -0.67152 -0.00356 120 -0.71237 -0.71444 0.00207 122 -0.80060 -0.79881 -0.00179 124 -0.88961 -0.89117 0.00156 126 -0.92249 -0.92863 0.00614 128 -0.88070 -0.88136 0.00066 130 -0.78808 -0.78667 -0.00141 132 -0.70461 -0.70665 0.00204 134 -0.67360 -0.66899 -0.00461 136 -0.67254 -0.66701 -0.00553 138 -0.69782 -0.69960 0.00178 140 -0.77572 -0.77482 -0.00090 142 -0.87096 -0.87079 -0.00017 144 -0.92127 -0.92720 0.00593 146 -0.89757 -0.90006 0.00249 148 -0.81312 -0.81112 -0.00200 150 -0.73675 -0.73856 0.00181 152 -0.69696 -0.70032 0.00336 154 -0.68785 -0.69093 0.00309 156 -0.70828 -0.71152 0.00324 158 -0.75850 -0.75885 0.00035 160 -0.82019 -0.81746 -0.00273 162 -0.86050 -0.85773 -0.00276 164 -0.85757 -0.85475 -0.00283 166 -0.81299 -0.81046 -0.00253 168 -0.75096 -0.75182 0.00086 170 -0.70399 -0.70732 0.00333 172 -0.68740 -0.69046 0.00306 174 -0.70024 -0.70361 0.00337 176 -0.74371 -0.74506 0.00135 178 -0.80551 -0.80324 -0.00227 180 -0.85398 -0.85109 -0.00289 182 -0.86270 -0.86000 -0.00270 184 -0.82703 -0.82416 -0.00287 186 -0.76670 -0.76683 0.00013 188 -0.76433 -0.76429 -0.00005 190 -0.76096 -0.76068 -0.00027 192 -0.76192 -0.76171 -0.00021 194 -0.76569 -0.76575 0.00005 196 -0.76632 -0.76643 0.00010 198 -0.76283 -0.76268 -0.00015 200 -0.76070 -0.76041 -0.00029 202 -0.76332 -0.76320 -0.00012 204 -0.76653 -0.76665 0.00012 206 -0.76527 -0.76530 0.00002 208 -0.76153 -0.76129 -0.00024 210 -0.76121 -0.76096 -0.00026 212 -0.76483 -0.76482 -0.00001 214 -0.76666 -0.76679 0.00013 216 -0.76384 -0.76376 -0.00008 218 -0.76079 -0.76051 -0.00028 220 -0.76235 -0.76216 -0.00018 222 -0.76603 -0.76611 0.00008 224 -0.79780 -0.79586 -0.00194 226 -0.84973 -0.84678 -0.00295 228 -0.86419 -0.86152 -0.00266 230 -0.83347 -0.83052 -0.00296 232 -0.77409 -0.77343 -0.00066 234 -0.71830 -0.72116 0.00286 236 -0.69009 -0.69329 0.00319 238 -0.69190 -0.69516 0.00326 240 -0.72401 -0.72658 0.00257 242 -0.78202 -0.78089 -0.00113 244 -0.83942 -0.83643 -0.00299 246 -0.86493 -0.86229 -0.00264 248 -0.84487 -0.84188 -0.00299 250 -0.78995 -0.78839 -0.00156 252 -0.73019 -0.73240 0.00222 254 -0.69420 -0.69752 0.00332 256 -0.68874 -0.69187 0.00313 258 -0.71303 -0.71611 0.00308 260 -0.76365 -0.76335 -0.00030 262 -0.86045 -0.85957 -0.00088 264 -0.91884 -0.92436 0.00553 266 -0.90454 -0.90793 0.00339 268 -0.82551 -0.82349 -0.00201 270 -0.73062 -0.73210 0.00148 272 -0.67966 -0.67830 -0.00136 274 -0.67116 -0.66410 -0.00706 276 -0.68294 -0.68261 -0.00033 278 -0.74097 -0.74192 0.00095 280 -0.83760 -0.83578 -0.00182 282 -0.91043 -0.91466 0.00423 284 -0.91522 -0.92017 0.00495 286 -0.84930 -0.84786 -0.00144 288 -0.75203 -0.75237 0.00034 290 -0.68702 -0.68759 0.00057 292 -0.67138 -0.66458 -0.00679 294 -0.67706 -0.67460 -0.00246 296 -0.72105 -0.72292 0.00187 298 -0.79911 -0.79726 -0.00185 300 -0.87620 -0.87740 0.00119 302 -0.89786 -0.90170 0.00384 304 -0.85190 -0.85112 -0.00078 306 -0.76491 -0.76422 -0.00069 308 -0.69239 -0.69461 0.00222 310 -0.66653 -0.66342 -0.00311 312 -0.66775 -0.66535 -0.00240 314 -0.69891 -0.70124 0.00234 316 -0.77623 -0.77503 -0.00120 318 -0.86080 -0.86062 -0.00017 320 -0.89897 -0.90297 0.00400 322 -0.86893 -0.86942 0.00050 324 -0.78767 -0.78608 -0.00159 326 -0.70627 -0.70853 0.00226 328 -0.66942 -0.66781 -0.00161 330 -0.66566 -0.66198 -0.00367 332 -0.68669 -0.68860 0.00191 334 -0.73174 -0.73138 -0.00035 336 -0.78187 -0.77789 -0.00398 338 -0.81147 -0.80675 -0.00472 340 -0.80421 -0.79956 -0.00465 342 -0.76407 -0.76109 -0.00298 344 -0.71325 -0.71468 0.00143 346 -0.67746 -0.68198 0.00452 348 -0.66676 -0.67170 0.00494 350 -0.68058 -0.68490 0.00432 352 -0.71921 -0.72005 0.00084 354 -0.77025 -0.76688 -0.00337 356 -0.80720 -0.80251 -0.00469 358 -0.80963 -0.80492 -0.00471 360 -0.77620 -0.77250 -0.00370 362 -0.72539 -0.72564 0.00025 364 -0.68411 -0.68818 0.00407 366 -0.66714 -0.67207 0.00493 368 -0.67475 -0.67941 0.00466 370 -0.70755 -0.70953 0.00199 372 -0.71181 -0.71095 -0.00086 374 -0.72145 -0.71923 -0.00222 376 -0.72409 -0.72151 -0.00258 378 -0.71846 -0.71665 -0.00181 380 -0.70726 -0.70706 -0.00019 382 -0.69566 -0.69724 0.00157 384 -0.68871 -0.69138 0.00266 386 -0.68920 -0.69179 0.00259 388 -0.69695 -0.69832 0.00137 390 -0.70879 -0.70837 -0.00042 392 -0.71956 -0.71760 -0.00196 394 -0.72422 -0.72163 -0.00259 396 -0.72055 -0.71846 -0.00210 398 -0.71032 -0.70967 -0.00064 400 -0.69830 -0.69946 0.00116 402 -0.68981 -0.69230 0.00249 404 -0.68834 -0.69106 0.00272 406 -0.69446 -0.69622 0.00176 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.27190E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.27190E-02 0.70624E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71181 -0.71095 -0.00086 4 -0.72145 -0.71923 -0.00222 6 -0.72409 -0.72151 -0.00258 8 -0.71846 -0.71665 -0.00181 10 -0.70726 -0.70706 -0.00019 12 -0.69566 -0.69724 0.00157 14 -0.68871 -0.69138 0.00266 16 -0.68920 -0.69179 0.00259 18 -0.69695 -0.69832 0.00137 20 -0.70879 -0.70837 -0.00042 22 -0.71956 -0.71760 -0.00196 24 -0.72422 -0.72163 -0.00259 26 -0.72055 -0.71846 -0.00210 28 -0.71032 -0.70967 -0.00064 30 -0.69830 -0.69946 0.00116 32 -0.68981 -0.69230 0.00249 34 -0.68834 -0.69106 0.00272 36 -0.69446 -0.69622 0.00176 38 -0.73174 -0.73138 -0.00035 40 -0.78187 -0.77789 -0.00398 42 -0.81147 -0.80675 -0.00472 44 -0.80421 -0.79956 -0.00465 46 -0.76407 -0.76109 -0.00298 48 -0.71325 -0.71468 0.00143 50 -0.67746 -0.68198 0.00452 52 -0.66676 -0.67170 0.00494 54 -0.68058 -0.68490 0.00432 56 -0.71921 -0.72005 0.00084 58 -0.77025 -0.76688 -0.00337 60 -0.80720 -0.80251 -0.00469 62 -0.80963 -0.80492 -0.00471 64 -0.77620 -0.77250 -0.00370 66 -0.72539 -0.72564 0.00025 68 -0.68411 -0.68818 0.00407 70 -0.66714 -0.67207 0.00493 72 -0.67475 -0.67941 0.00466 74 -0.70755 -0.70953 0.00199 76 -0.79911 -0.79726 -0.00185 78 -0.87620 -0.87740 0.00119 80 -0.89786 -0.90170 0.00384 82 -0.85190 -0.85112 -0.00078 84 -0.76491 -0.76422 -0.00069 86 -0.69239 -0.69461 0.00222 88 -0.66652 -0.66342 -0.00311 90 -0.66775 -0.66535 -0.00240 92 -0.69891 -0.70124 0.00234 94 -0.77623 -0.77503 -0.00120 96 -0.86080 -0.86062 -0.00017 98 -0.89897 -0.90297 0.00400 100 -0.86893 -0.86942 0.00050 102 -0.78767 -0.78608 -0.00159 104 -0.70627 -0.70853 0.00226 106 -0.66942 -0.66781 -0.00161 108 -0.66566 -0.66198 -0.00367 110 -0.68669 -0.68860 0.00191 112 -0.76365 -0.76335 -0.00030 114 -0.86045 -0.85957 -0.00088 116 -0.91884 -0.92436 0.00553 118 -0.90454 -0.90793 0.00339 120 -0.82550 -0.82349 -0.00201 122 -0.73062 -0.73210 0.00148 124 -0.67966 -0.67830 -0.00136 126 -0.67116 -0.66410 -0.00706 128 -0.68294 -0.68261 -0.00033 130 -0.74097 -0.74192 0.00095 132 -0.83760 -0.83578 -0.00182 134 -0.91043 -0.91466 0.00423 136 -0.91522 -0.92017 0.00495 138 -0.84930 -0.84785 -0.00144 140 -0.75203 -0.75237 0.00034 142 -0.68702 -0.68759 0.00057 144 -0.67138 -0.66458 -0.00679 146 -0.67706 -0.67460 -0.00246 148 -0.72105 -0.72292 0.00187 150 -0.79780 -0.79586 -0.00194 152 -0.84973 -0.84678 -0.00295 154 -0.86419 -0.86153 -0.00266 156 -0.83347 -0.83052 -0.00296 158 -0.77409 -0.77343 -0.00066 160 -0.71830 -0.72116 0.00286 162 -0.69009 -0.69329 0.00319 164 -0.69190 -0.69516 0.00326 166 -0.72401 -0.72658 0.00257 168 -0.78202 -0.78089 -0.00113 170 -0.83943 -0.83643 -0.00299 172 -0.86493 -0.86229 -0.00264 174 -0.84487 -0.84188 -0.00299 176 -0.78995 -0.78839 -0.00156 178 -0.73019 -0.73240 0.00222 180 -0.69420 -0.69752 0.00332 182 -0.68874 -0.69187 0.00313 184 -0.71303 -0.71611 0.00308 186 -0.76670 -0.76683 0.00013 188 -0.76433 -0.76429 -0.00005 190 -0.76096 -0.76068 -0.00027 192 -0.76192 -0.76171 -0.00021 194 -0.76569 -0.76575 0.00005 196 -0.76632 -0.76643 0.00010 198 -0.76283 -0.76268 -0.00015 200 -0.76070 -0.76041 -0.00029 202 -0.76332 -0.76320 -0.00012 204 -0.76653 -0.76665 0.00012 206 -0.76527 -0.76530 0.00002 208 -0.76153 -0.76129 -0.00024 210 -0.76122 -0.76096 -0.00026 212 -0.76483 -0.76482 -0.00001 214 -0.76666 -0.76679 0.00013 216 -0.76384 -0.76376 -0.00008 218 -0.76079 -0.76051 -0.00028 220 -0.76235 -0.76216 -0.00018 222 -0.76603 -0.76611 0.00008 224 -0.73675 -0.73856 0.00181 226 -0.69696 -0.70032 0.00336 228 -0.68785 -0.69093 0.00309 230 -0.70828 -0.71152 0.00324 232 -0.75850 -0.75885 0.00035 234 -0.82019 -0.81746 -0.00273 236 -0.86050 -0.85773 -0.00276 238 -0.85757 -0.85475 -0.00283 240 -0.81299 -0.81046 -0.00253 242 -0.75096 -0.75182 0.00086 244 -0.70399 -0.70732 0.00333 246 -0.68740 -0.69046 0.00306 248 -0.70024 -0.70361 0.00337 250 -0.74371 -0.74506 0.00135 252 -0.80551 -0.80324 -0.00227 254 -0.85398 -0.85109 -0.00289 256 -0.86270 -0.86000 -0.00270 258 -0.82703 -0.82416 -0.00287 260 -0.76365 -0.76335 -0.00030 262 -0.69195 -0.69323 0.00129 264 -0.67182 -0.66554 -0.00627 266 -0.67508 -0.67152 -0.00356 268 -0.71237 -0.71444 0.00207 270 -0.80060 -0.79881 -0.00179 272 -0.88961 -0.89117 0.00156 274 -0.92249 -0.92863 0.00614 276 -0.88070 -0.88136 0.00066 278 -0.78808 -0.78667 -0.00141 280 -0.70461 -0.70665 0.00204 282 -0.67360 -0.66899 -0.00461 284 -0.67254 -0.66701 -0.00553 286 -0.69781 -0.69960 0.00178 288 -0.77572 -0.77482 -0.00090 290 -0.87096 -0.87079 -0.00017 292 -0.92127 -0.92720 0.00593 294 -0.89757 -0.90006 0.00249 296 -0.81312 -0.81112 -0.00200 298 -0.71442 -0.71643 0.00200 300 -0.67158 -0.67079 -0.00078 302 -0.66511 -0.66104 -0.00407 304 -0.68182 -0.68324 0.00142 306 -0.74315 -0.74364 0.00049 308 -0.83213 -0.83047 -0.00166 310 -0.89233 -0.89541 0.00308 312 -0.88796 -0.89048 0.00252 314 -0.82146 -0.81957 -0.00189 316 -0.73294 -0.73402 0.00108 318 -0.67770 -0.67849 0.00078 320 -0.66485 -0.66057 -0.00428 322 -0.67432 -0.67436 0.00003 324 -0.72335 -0.72494 0.00160 326 -0.81041 -0.80846 -0.00195 328 -0.88257 -0.88445 0.00188 330 -0.89564 -0.89916 0.00353 332 -0.84231 -0.84102 -0.00128 334 -0.73174 -0.73138 -0.00035 336 -0.68804 -0.69181 0.00377 338 -0.66789 -0.67280 0.00492 340 -0.67244 -0.67721 0.00477 342 -0.70215 -0.70466 0.00251 344 -0.75125 -0.74921 -0.00205 346 -0.79664 -0.79214 -0.00450 348 -0.81332 -0.80860 -0.00473 350 -0.79213 -0.78776 -0.00437 352 -0.74472 -0.74321 -0.00151 354 -0.69708 -0.70006 0.00298 356 -0.67053 -0.67537 0.00484 358 -0.66902 -0.67390 0.00489 360 -0.69237 -0.69577 0.00340 362 -0.73820 -0.73726 -0.00094 364 -0.78719 -0.78299 -0.00420 366 -0.81270 -0.80798 -0.00472 368 -0.80068 -0.79609 -0.00459 370 -0.75772 -0.75518 -0.00254 372 -0.69970 -0.70065 0.00095 374 -0.69054 -0.69291 0.00238 376 -0.68809 -0.69085 0.00276 378 -0.69333 -0.69527 0.00194 380 -0.70418 -0.70444 0.00027 382 -0.71600 -0.71454 -0.00146 384 -0.72341 -0.72093 -0.00249 386 -0.72288 -0.72047 -0.00241 388 -0.71466 -0.71339 -0.00127 390 -0.70265 -0.70315 0.00050 392 -0.69230 -0.69440 0.00210 394 -0.68797 -0.69075 0.00278 396 -0.69137 -0.69361 0.00224 398 -0.70116 -0.70188 0.00072 400 -0.71326 -0.71219 -0.00107 402 -0.72222 -0.71990 -0.00233 404 -0.72381 -0.72127 -0.00254 406 -0.71727 -0.71563 -0.00164 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.27190E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.27190E-02 0.70624E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.84613 -0.84563 -0.00050 4 -0.84615 -0.84565 -0.00050 6 -0.84616 -0.84565 -0.00051 8 -0.84614 -0.84564 -0.00050 10 -0.84612 -0.84563 -0.00049 12 -0.84613 -0.84564 -0.00050 14 -0.84616 -0.84565 -0.00051 16 -0.84616 -0.84565 -0.00051 18 -0.84613 -0.84563 -0.00050 20 -0.84612 -0.84563 -0.00049 22 -0.84614 -0.84564 -0.00050 24 -0.84616 -0.84565 -0.00051 26 -0.84615 -0.84564 -0.00050 28 -0.84612 -0.84563 -0.00049 30 -0.84613 -0.84563 -0.00050 32 -0.84615 -0.84565 -0.00051 34 -0.84616 -0.84565 -0.00051 36 -0.84614 -0.84564 -0.00050 38 -0.84058 -0.84110 0.00052 40 -0.84086 -0.84128 0.00041 42 -0.84127 -0.84153 0.00026 44 -0.84115 -0.84146 0.00030 46 -0.84070 -0.84118 0.00048 48 -0.84062 -0.84113 0.00051 50 -0.84104 -0.84139 0.00034 52 -0.84130 -0.84154 0.00025 54 -0.84098 -0.84135 0.00037 56 -0.84060 -0.84111 0.00052 58 -0.84075 -0.84121 0.00046 60 -0.84120 -0.84148 0.00029 62 -0.84124 -0.84151 0.00027 64 -0.84080 -0.84124 0.00044 66 -0.84058 -0.84110 0.00052 68 -0.84092 -0.84131 0.00039 70 -0.84129 -0.84154 0.00025 72 -0.84110 -0.84142 0.00032 74 -0.84066 -0.84115 0.00049 76 -0.83584 -0.83612 0.00028 78 -0.83688 -0.83677 -0.00010 80 -0.83731 -0.83705 -0.00027 82 -0.83646 -0.83651 0.00005 84 -0.83567 -0.83602 0.00035 86 -0.83619 -0.83634 0.00015 88 -0.83720 -0.83697 -0.00022 90 -0.83711 -0.83692 -0.00019 92 -0.83606 -0.83626 0.00020 94 -0.83570 -0.83604 0.00033 96 -0.83661 -0.83660 0.00000 98 -0.83734 -0.83706 -0.00027 100 -0.83675 -0.83669 -0.00006 102 -0.83576 -0.83607 0.00031 104 -0.83594 -0.83619 0.00024 106 -0.83700 -0.83685 -0.00015 108 -0.83727 -0.83702 -0.00025 110 -0.83632 -0.83642 0.00010 112 -0.83264 -0.83230 -0.00034 114 -0.83332 -0.83296 -0.00036 116 -0.83428 -0.83390 -0.00038 118 -0.83401 -0.83363 -0.00037 120 -0.83293 -0.83258 -0.00035 122 -0.83274 -0.83240 -0.00034 124 -0.83375 -0.83338 -0.00037 126 -0.83435 -0.83397 -0.00038 128 -0.83361 -0.83324 -0.00036 130 -0.83269 -0.83234 -0.00034 132 -0.83305 -0.83269 -0.00035 134 -0.83412 -0.83374 -0.00038 136 -0.83421 -0.83383 -0.00038 138 -0.83317 -0.83282 -0.00035 140 -0.83265 -0.83230 -0.00034 142 -0.83346 -0.83310 -0.00036 144 -0.83433 -0.83395 -0.00038 146 -0.83388 -0.83351 -0.00037 148 -0.83283 -0.83248 -0.00035 150 -0.83424 -0.83432 0.00008 152 -0.83832 -0.83875 0.00043 154 -0.84002 -0.84062 0.00059 156 -0.83668 -0.83697 0.00028 158 -0.83354 -0.83356 0.00002 160 -0.83558 -0.83577 0.00019 162 -0.83956 -0.84011 0.00055 164 -0.83922 -0.83973 0.00052 166 -0.83509 -0.83523 0.00015 168 -0.83369 -0.83372 0.00003 170 -0.83725 -0.83758 0.00033 172 -0.84012 -0.84072 0.00060 174 -0.83780 -0.83818 0.00038 176 -0.83392 -0.83397 0.00005 178 -0.83463 -0.83473 0.00011 180 -0.83879 -0.83927 0.00048 182 -0.83984 -0.84041 0.00058 184 -0.83613 -0.83636 0.00024 186 -0.84592 -0.84628 0.00036 188 -0.85529 -0.85533 0.00003 190 -0.86824 -0.86818 -0.00006 192 -0.86463 -0.86455 -0.00007 194 -0.84997 -0.85016 0.00019 196 -0.84743 -0.84773 0.00030 198 -0.86115 -0.86109 -0.00006 200 -0.86920 -0.86916 -0.00005 202 -0.85924 -0.85920 -0.00004 204 -0.84660 -0.84694 0.00033 206 -0.85159 -0.85173 0.00014 208 -0.86609 -0.86601 -0.00007 210 -0.86730 -0.86723 -0.00006 212 -0.85338 -0.85346 0.00008 214 -0.84608 -0.84644 0.00036 216 -0.85726 -0.85725 -0.00001 218 -0.86888 -0.86883 -0.00005 220 -0.86297 -0.86290 -0.00007 222 -0.84858 -0.84882 0.00025 224 -0.87647 -0.87620 -0.00027 226 -0.90143 -0.90083 -0.00060 228 -0.91150 -0.91121 -0.00029 230 -0.89160 -0.89095 -0.00065 232 -0.87208 -0.87203 -0.00005 234 -0.88487 -0.88432 -0.00055 236 -0.90882 -0.90842 -0.00040 238 -0.90675 -0.90628 -0.00047 240 -0.88175 -0.88129 -0.00046 242 -0.87300 -0.87290 -0.00010 244 -0.89501 -0.89435 -0.00066 246 -0.91206 -0.91179 -0.00027 248 -0.89832 -0.89767 -0.00064 250 -0.87447 -0.87429 -0.00017 252 -0.87892 -0.87855 -0.00037 254 -0.90427 -0.90373 -0.00054 256 -0.91042 -0.91008 -0.00034 258 -0.88819 -0.88758 -0.00061 260 -0.89605 -0.89632 0.00028 262 -0.91244 -0.91250 0.00006 264 -0.93467 -0.93549 0.00081 266 -0.92852 -0.92900 0.00048 268 -0.90317 -0.90327 0.00010 270 -0.89872 -0.89892 0.00020 272 -0.92256 -0.92281 0.00025 274 -0.93631 -0.93723 0.00092 276 -0.91926 -0.91942 0.00016 278 -0.89725 -0.89750 0.00024 280 -0.90600 -0.90607 0.00007 282 -0.93101 -0.93161 0.00060 284 -0.93307 -0.93379 0.00072 286 -0.90912 -0.90917 0.00005 288 -0.89634 -0.89661 0.00027 290 -0.91585 -0.91594 0.00010 292 -0.93576 -0.93665 0.00088 294 -0.92568 -0.92604 0.00036 296 -0.90072 -0.90087 0.00015 298 -0.90195 -0.90222 0.00026 300 -0.91679 -0.91673 -0.00005 302 -0.92288 -0.92285 -0.00003 304 -0.91089 -0.91090 0.00001 306 -0.89938 -0.89975 0.00037 308 -0.90690 -0.90700 0.00010 310 -0.92125 -0.92120 -0.00004 312 -0.92000 -0.91994 -0.00005 314 -0.90506 -0.90522 0.00015 316 -0.89992 -0.90027 0.00035 318 -0.91293 -0.91291 -0.00002 320 -0.92321 -0.92319 -0.00003 322 -0.91491 -0.91487 -0.00004 324 -0.90078 -0.90109 0.00031 326 -0.90339 -0.90360 0.00021 328 -0.91849 -0.91844 -0.00006 330 -0.92222 -0.92218 -0.00004 332 -0.90887 -0.90892 0.00005 334 -0.87663 -0.87639 -0.00023 336 -0.87934 -0.87883 -0.00052 338 -0.88317 -0.88228 -0.00089 340 -0.88209 -0.88130 -0.00079 342 -0.87779 -0.87743 -0.00036 344 -0.87706 -0.87678 -0.00028 346 -0.88106 -0.88037 -0.00069 348 -0.88346 -0.88254 -0.00092 350 -0.88050 -0.87986 -0.00064 352 -0.87683 -0.87657 -0.00026 354 -0.87827 -0.87786 -0.00041 356 -0.88253 -0.88170 -0.00083 358 -0.88289 -0.88202 -0.00087 360 -0.87878 -0.87832 -0.00046 362 -0.87667 -0.87643 -0.00024 364 -0.87991 -0.87934 -0.00058 366 -0.88336 -0.88245 -0.00091 368 -0.88160 -0.88086 -0.00074 370 -0.87739 -0.87708 -0.00032 372 -0.84621 -0.84691 0.00070 374 -0.84642 -0.84709 0.00067 376 -0.84651 -0.84716 0.00065 378 -0.84633 -0.84701 0.00068 380 -0.84617 -0.84688 0.00071 382 -0.84628 -0.84697 0.00069 384 -0.84648 -0.84714 0.00065 386 -0.84647 -0.84712 0.00066 388 -0.84625 -0.84695 0.00070 390 -0.84618 -0.84689 0.00071 392 -0.84637 -0.84704 0.00068 394 -0.84651 -0.84716 0.00065 396 -0.84639 -0.84706 0.00067 398 -0.84619 -0.84690 0.00071 400 -0.84623 -0.84693 0.00070 402 -0.84644 -0.84711 0.00066 404 -0.84650 -0.84715 0.00065 406 -0.84631 -0.84699 0.00069 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.38804E-03 ATOM 3 LARGEST SIGMA AT R(781)= 2.120 and MAX DIFF: 0.38804E-03 0.91934E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.73230 -0.73231 0.00000 4 -0.73223 -0.73224 0.00001 6 -0.73220 -0.73221 0.00001 8 -0.73226 -0.73227 0.00001 10 -0.73231 -0.73232 0.00000 12 -0.73228 -0.73228 0.00000 14 -0.73221 -0.73222 0.00001 16 -0.73222 -0.73222 0.00001 18 -0.73229 -0.73229 0.00000 20 -0.73231 -0.73232 0.00000 22 -0.73225 -0.73226 0.00001 24 -0.73220 -0.73221 0.00001 26 -0.73224 -0.73225 0.00001 28 -0.73231 -0.73231 0.00000 30 -0.73230 -0.73230 0.00000 32 -0.73222 -0.73223 0.00001 34 -0.73221 -0.73221 0.00001 36 -0.73227 -0.73228 0.00001 38 -0.73812 -0.73808 -0.00004 40 -0.73718 -0.73716 -0.00001 42 -0.73584 -0.73586 0.00002 44 -0.73621 -0.73623 0.00001 46 -0.73771 -0.73768 -0.00003 48 -0.73796 -0.73793 -0.00003 50 -0.73657 -0.73658 0.00000 52 -0.73573 -0.73576 0.00003 54 -0.73677 -0.73677 0.00000 56 -0.73805 -0.73802 -0.00003 58 -0.73755 -0.73753 -0.00002 60 -0.73606 -0.73608 0.00002 62 -0.73593 -0.73595 0.00002 64 -0.73737 -0.73735 -0.00002 66 -0.73810 -0.73806 -0.00003 68 -0.73697 -0.73697 -0.00001 70 -0.73577 -0.73579 0.00003 72 -0.73639 -0.73640 0.00001 74 -0.73785 -0.73782 -0.00003 76 -0.74612 -0.74610 -0.00002 78 -0.74098 -0.74099 0.00000 80 -0.73880 -0.73884 0.00004 82 -0.74305 -0.74304 -0.00001 84 -0.74697 -0.74696 -0.00001 86 -0.74443 -0.74441 -0.00002 88 -0.73939 -0.73941 0.00003 90 -0.73984 -0.73986 0.00002 92 -0.74506 -0.74505 -0.00002 94 -0.74680 -0.74679 -0.00001 96 -0.74234 -0.74233 -0.00001 98 -0.73868 -0.73872 0.00004 100 -0.74165 -0.74164 0.00000 102 -0.74651 -0.74649 -0.00001 104 -0.74563 -0.74561 -0.00002 106 -0.74037 -0.74039 0.00001 108 -0.73904 -0.73907 0.00003 110 -0.74376 -0.74374 -0.00002 112 -0.75117 -0.75122 0.00006 114 -0.74605 -0.74603 -0.00002 116 -0.73863 -0.73864 0.00001 118 -0.74074 -0.74072 -0.00002 120 -0.74898 -0.74899 0.00002 122 -0.75035 -0.75039 0.00004 124 -0.74274 -0.74271 -0.00003 126 -0.73806 -0.73808 0.00002 128 -0.74383 -0.74380 -0.00003 130 -0.75080 -0.75085 0.00005 132 -0.74809 -0.74809 0.00000 134 -0.73989 -0.73989 -0.00001 136 -0.73918 -0.73918 0.00000 138 -0.74711 -0.74710 -0.00001 140 -0.75107 -0.75113 0.00006 142 -0.74495 -0.74492 -0.00003 144 -0.73825 -0.73827 0.00001 146 -0.74170 -0.74168 -0.00002 148 -0.74973 -0.74976 0.00003 150 -0.74577 -0.74577 0.00000 152 -0.73809 -0.73806 -0.00003 154 -0.73480 -0.73481 0.00002 156 -0.74119 -0.74115 -0.00004 158 -0.74705 -0.74707 0.00002 160 -0.74326 -0.74323 -0.00003 162 -0.73569 -0.73569 0.00000 164 -0.73636 -0.73635 -0.00001 166 -0.74420 -0.74417 -0.00002 168 -0.74679 -0.74680 0.00001 170 -0.74013 -0.74009 -0.00004 172 -0.73461 -0.73463 0.00002 174 -0.73908 -0.73905 -0.00004 176 -0.74636 -0.74637 0.00000 178 -0.74505 -0.74503 -0.00001 180 -0.73717 -0.73715 -0.00002 182 -0.73516 -0.73517 0.00001 184 -0.74224 -0.74221 -0.00004 186 -0.74346 -0.74349 0.00003 188 -0.73921 -0.73920 -0.00001 190 -0.73306 -0.73310 0.00004 192 -0.73481 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-0.74224 -0.74221 -0.00004 260 -0.75117 -0.75122 0.00006 262 -0.74605 -0.74603 -0.00002 264 -0.73863 -0.73864 0.00001 266 -0.74074 -0.74072 -0.00002 268 -0.74898 -0.74899 0.00002 270 -0.75035 -0.75039 0.00004 272 -0.74274 -0.74271 -0.00003 274 -0.73806 -0.73808 0.00002 276 -0.74383 -0.74380 -0.00003 278 -0.75080 -0.75085 0.00005 280 -0.74809 -0.74809 0.00000 282 -0.73989 -0.73989 -0.00001 284 -0.73918 -0.73918 0.00000 286 -0.74711 -0.74710 -0.00001 288 -0.75107 -0.75113 0.00006 290 -0.74495 -0.74492 -0.00003 292 -0.73825 -0.73827 0.00001 294 -0.74170 -0.74168 -0.00002 296 -0.74973 -0.74976 0.00003 298 -0.74612 -0.74610 -0.00002 300 -0.74098 -0.74099 0.00000 302 -0.73880 -0.73884 0.00004 304 -0.74305 -0.74304 -0.00001 306 -0.74697 -0.74696 -0.00001 308 -0.74443 -0.74441 -0.00002 310 -0.73939 -0.73941 0.00003 312 -0.73984 -0.73986 0.00002 314 -0.74506 -0.74505 -0.00002 316 -0.74680 -0.74679 -0.00001 318 -0.74234 -0.74233 -0.00001 320 -0.73868 -0.73872 0.00004 322 -0.74165 -0.74164 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-0.73229 0.00000 390 -0.73231 -0.73232 0.00000 392 -0.73225 -0.73226 0.00001 394 -0.73220 -0.73221 0.00001 396 -0.73224 -0.73225 0.00001 398 -0.73231 -0.73231 0.00000 400 -0.73230 -0.73230 0.00000 402 -0.73222 -0.73223 0.00001 404 -0.73221 -0.73221 0.00001 406 -0.73227 -0.73228 0.00001 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.23149E-04 ATOM 4 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.23149E-04 0.58411E-04 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.74085E+00 0.00000E+00 -0.74085E+00 0.00000E+00 0 0 1 0.49342E-18 -0.20560E-17 0.49342E-18 -0.20560E-17 0 0 2 -0.18884E-01 -0.19715E-17 -0.18884E-01 -0.19715E-17 0 0 3 -0.26499E-17 0.29966E-17 -0.26499E-17 0.29966E-17 0 0 4 -0.17080E-01 0.74061E-17 -0.17080E-01 0.74061E-17 0 0 5 0.18733E-17 0.23780E-17 0.18733E-17 0.23780E-17 0 0 6 0.11085E-01 -0.44957E-17 0.11085E-01 -0.44957E-17 0 0 7 -0.29136E-17 0.15864E-17 -0.29136E-17 0.15864E-17 0 0 8 0.25852E-02 -0.48843E-17 0.25852E-02 -0.48843E-17 0 0 9 0.20985E-18 0.94005E-17 0.20985E-18 0.94005E-17 0 0 10 0.20192E-02 -0.73559E-18 0.20192E-02 -0.73559E-18 0 0 11 0.84301E-18 0.37331E-17 0.84301E-18 0.37331E-17 0 0 12 0.15689E-02 -0.66705E-17 0.15689E-02 -0.66705E-17 0 0 13 -0.21640E-17 0.16341E-17 -0.21640E-17 0.16341E-17 0 0 14 0.17964E-03 0.23461E-17 0.17964E-03 0.23461E-17 0 0 15 -0.11347E-17 -0.20228E-17 -0.11347E-17 -0.20228E-17 0 0 16 0.16802E-03 0.48407E-17 0.16802E-03 0.48407E-17 0 0 17 -0.66122E-18 0.32092E-17 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-0.51175E-17 0 0177 -0.11347E-17 0.20228E-17 -0.11347E-17 0.20228E-17 0 0178 0.17964E-03 -0.16886E-17 0.17964E-03 -0.16886E-17 0 0179 -0.34732E-17 -0.18401E-17 -0.34732E-17 -0.18401E-17 0 0180 0.15689E-02 0.65060E-17 0.15689E-02 0.65060E-17 0 0181 0.17856E-18 -0.40140E-17 0.17856E-18 -0.40140E-17 0 0182 0.20192E-02 -0.11856E-17 0.20192E-02 -0.11856E-17 0 0183 0.20985E-18 -0.94005E-17 0.20985E-18 -0.94005E-17 0 0184 0.25852E-02 0.43541E-17 0.25852E-02 0.43541E-17 0 0185 -0.61994E-17 -0.20854E-17 -0.61994E-17 -0.20854E-17 0 0186 0.11085E-01 0.20468E-17 0.11085E-01 0.20468E-17 0 0187 -0.87962E-18 -0.27713E-17 -0.87962E-18 -0.27713E-17 0 0188 -0.17080E-01 0.14806E-17 -0.17080E-01 0.14806E-17 0 0189 -0.26499E-17 -0.29966E-17 -0.26499E-17 -0.29966E-17 0 0190 -0.18884E-01 0.11984E-16 -0.18884E-01 0.11984E-16 0 0191 0.49853E-18 0.18160E-17 0.49853E-18 0.18160E-17 v-mean, v0,u0 (4.367644689862129E-002,-3.526172483959589E-018) (2.594101180361505E-003,-3.526172483959589E-018) (859.944508083690,0.000000000000000E+000) (-4.108234571825978E-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 : -526.815108 1879.643565 SPHERE CHARGE L= 2 : -0.000057 -0.000542 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.005705 -0.000786 SPHERE CHARGE L= 4 : 0.000313 0.000191 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000058 -0.000945 SPHERE CHARGE L= 5 : 0.000000 -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 : 0.000157 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -526.809038 SPHERE= 2 Fe1 L= 0 : -526.815108 1879.643565 SPHERE CHARGE L= 2 : -0.000057 -0.000542 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.005705 -0.000786 SPHERE CHARGE L= 4 : 0.000313 0.000191 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000058 -0.000945 SPHERE CHARGE L= 5 : 0.000000 -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 : 0.000157 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -526.809038 SPHERE= 3 Fe2 L= 0 : -526.815140 1879.643565 SPHERE CHARGE L= 2 : -0.000057 -0.000542 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.005705 -0.000786 SPHERE CHARGE L= 4 : 0.000313 0.000191 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000058 -0.000946 SPHERE CHARGE L= 5 : 0.000000 -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 : 0.000157 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -526.809069 SPHERE= 4 Fe2 L= 0 : -526.815140 1879.643565 SPHERE CHARGE L= 2 : -0.000057 -0.000542 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.005705 -0.000786 SPHERE CHARGE L= 4 : 0.000313 0.000191 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000058 -0.000946 SPHERE CHARGE L= 5 : 0.000000 -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 : 0.000157 0.000195 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -526.809069 SPHERE= 5 As1 L= 0 : -937.643845 3393.849342 SPHERE CHARGE L= 1 : 0.000241 -0.000519 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000001 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000048 -0.000191 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000079 -0.000318 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000088 0.000045 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000078 0.000054 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000021 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000027 0.000032 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 : 0.000008 0.000011 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= -937.643251 SPHERE= 6 As1 L= 0 : -937.643845 3393.849342 SPHERE CHARGE L= 1 : 0.000241 -0.000519 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000001 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000048 -0.000191 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000079 -0.000318 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000088 0.000045 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000078 0.000054 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000021 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000027 0.000032 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 : 0.000008 0.000011 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= -937.643251 SPHERE= 7 As1 L= 0 : -937.643845 3393.849342 SPHERE CHARGE L= 1 : 0.000241 -0.000519 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000001 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000048 -0.000191 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000079 -0.000318 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000088 0.000045 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000078 0.000054 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000021 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000027 0.000032 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 : 0.000008 0.000011 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= -937.643251 SPHERE= 8 As1 L= 0 : -937.643845 3393.849342 SPHERE CHARGE L= 1 : 0.000241 -0.000519 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 2 : 0.000001 0.000000 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000048 -0.000191 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000079 -0.000318 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000088 0.000045 SPHERE CHARGE L= 4 : 0.000001 0.000002 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000078 0.000054 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000018 0.000021 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000027 0.000032 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 : 0.000008 0.000011 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= -937.643251 SPHERE= 9 Ba1 L= 0 : -3093.679843 13171.297886 SPHERE CHARGE L= 2 : 0.000012 0.000019 SPHERE CHARGE L= 2 : 0.000035 0.000058 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000003 -0.000010 SPHERE CHARGE L= 4 : -0.000011 -0.000047 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= -3093.679811 SPHERE=10 Ba1 L= 0 : -3093.679843 13171.297886 SPHERE CHARGE L= 2 : 0.000012 0.000019 SPHERE CHARGE L= 2 : 0.000035 0.000058 SPHERE CHARGE L= 2 : 0.000000 0.000000 SPHERE CHARGE L= 4 : -0.000003 -0.000010 SPHERE CHARGE L= 4 : -0.000011 -0.000047 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= -3093.679811 PLANE WAVE CONTRIBUTION TOTAL= -1.115392 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -16.299379 SPHERE 2 Fe2 = -16.299357 SPHERE 3 As1 = -78.799359 SPHERE 4 Ba1 = -70.203590 -------------------------------------------------------------------------------- TOTAL VALUE = -12227.885918 (H) :DEN : DENSITY INTEGRALS = -24455.77183515 :DEN : DENSITY INTEGRALS = -24455.77183515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29434 -0.29434 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61314 -0.61314 :VZERO:v0,v0c,v0x -1.07143 -0.29434 -0.77709 v5,v5c,v5x -1.07143 -0.29434 -0.77709 :VZERY:v0,v0c,v0x -1.42039 -0.61314 -0.80725 v5,v5c,v5x -1.42039 -0.61314 -0.80725 :VZERX:v0,v0c,v0x -0.45090 0.20477 -0.65567 v5,v5c,v5x -0.45090 0.20477 -0.65567 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 6.7 100. PERCENT TIME MULTIPOLMOMENTS: 0.3 4. PERCENT TIME COULOMB POT INT: 0.2 4. PERCENT TIME COULOMB POT RMT: 0.2 3. PERCENT TIME COULOMB POT SPH: 0.2 3. PERCENT TIME XCPOT SPHERES : 1.1 17. PERCENT TIME XCPOT INTERST : 3.1 46. PERCENT TIME TOTAL ENERGY : 0.9 13. PERCENT TIME REAN0, REAN3 : 0.84 0.02 TIME REANALYSE : 0.7 10. PERCENT