-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 402 NOT EQUIV ATOM Fe LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.250 0.500 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.250 0.750 0.500 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM As LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.250 0.264 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.737 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Li LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.250 0.846 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.154 -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: 1 MB iff1-3,faciff 60 60 96 2.00000000000000 allocation of cfft,cfft1,ust,fft: 33 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 SPHERE MM = 0.239154156 0.000000000 L= 2 M= 0 SPHERE MM = 0.030765014 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.610156586 L= 4 M= 0 SPHERE MM = 0.388570303 0.000000000 L= 4 M= 4 SPHERE MM = -0.022534490 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.236775744 L= 6 M= 0 SPHERE MM = -0.062364263 0.000000000 L= 6 M= 4 SPHERE MM = 0.867840323 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.610156586 L= 4 M=-4 SPHERE MM = -0.022534490 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.236775744 L= 6 M=-4 SPHERE MM = 0.867840323 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.606157761 0.000000000 L= 1 M= 0 SPHERE MM = -0.049414729 0.000000000 L= 2 M= 0 SPHERE MM = -0.036835451 0.000000000 L= 3 M= 0 SPHERE MM = 0.170969540 0.000000000 L= 4 M= 0 SPHERE MM = 0.113050967 0.000000000 L= 4 M= 4 SPHERE MM = -0.033436958 0.000000000 L= 5 M= 0 SPHERE MM = 0.052951342 0.000000000 L= 5 M= 4 SPHERE MM = -0.078798320 0.000000000 L= 6 M= 0 SPHERE MM = -0.027070596 0.000000000 L= 6 M= 4 SPHERE MM = -0.058450781 0.000000000 L= 4 M=-4 SPHERE MM = -0.033436958 0.000000000 L= 5 M=-4 SPHERE MM = -0.078798320 0.000000000 L= 6 M=-4 SPHERE MM = -0.058450781 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 SPHERE MM = 0.107397396 0.000000000 L= 1 M= 0 SPHERE MM = 0.041397372 0.000000000 L= 2 M= 0 SPHERE MM = -0.088597333 0.000000000 L= 3 M= 0 SPHERE MM = -0.387312891 0.000000000 L= 4 M= 0 SPHERE MM = -0.264493529 0.000000000 L= 4 M= 4 SPHERE MM = 0.287287028 0.000000000 L= 5 M= 0 SPHERE MM = -0.197681268 0.000000000 L= 5 M= 4 SPHERE MM = -0.208144813 0.000000000 L= 6 M= 0 SPHERE MM = -0.380893338 0.000000000 L= 6 M= 4 SPHERE MM = -0.098480965 0.000000000 L= 4 M=-4 SPHERE MM = 0.287287028 0.000000000 L= 5 M=-4 SPHERE MM = -0.208144813 0.000000000 L= 6 M=-4 SPHERE MM = -0.098480965 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.755475440 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.042578836 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.600361777 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.434894144 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.030982882 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.225459046 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.061099288 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.855738343 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.600361777 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.030982882 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.225459046 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.855738343 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.050561024 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.046523552 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.038954199 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.174603270 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.111030680 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.032301684 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.052552251 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.077114929 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.026760015 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.058232746 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.032301684 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.077114929 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.058232746 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.846 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.215657316 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.039312899 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.087066099 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.385744740 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.263792928 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.286468625 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.198080534 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.206458074 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.377743896 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.102242847 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.286468625 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.206458074 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.102242847 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.994629596 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.011813822 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009794810 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.046323841 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.008448392 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.011316698 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001264975 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.012101979 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009794810 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.008448392 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.011316698 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.012101979 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.656718785 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.002891177 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002118748 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.003633730 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.002020286 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001135274 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000399091 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001683390 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000310581 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000218036 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001135274 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001683390 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000218036 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.846 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.323054712 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.002084473 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001531234 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.001568151 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000700601 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000818403 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000399266 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001686739 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.003149442 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.003761883 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000818403 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001686739 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.003761883 0.000000000 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =29.98962 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34249E+00 :EFG001: EFG = 0.45623 *10**21 V / m**2 V20 TOT/SRF= 0.39511 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22811 0.00000 0.00000 -0.22811 0.00000 0.00000 0.00000 -0.22811 0.00000 0.00000 -0.22811 0.00000 0.00000 0.00000 0.45623 0.00000 0.00000 0.45623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60051 *10**21 V / m**2 V20 TOT/SRF= -3.98415 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30025 0.00000 0.00000 2.30025 0.00000 0.00000 0.00000 2.30025 0.00000 0.00000 2.30025 0.00000 0.00000 0.00000 -4.60051 0.00000 0.00000 -4.60051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 amass, r0: 6.90000009536743 4.317197984544042E-005 nuc: 1 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.72804 -0.72228 -0.00576 4 -0.71711 -0.71418 -0.00293 6 -0.69953 -0.70173 0.00220 8 -0.68295 -0.69052 0.00756 10 -0.67518 -0.68540 0.01022 12 -0.67994 -0.68853 0.00858 14 -0.69496 -0.69859 0.00363 16 -0.71308 -0.71127 -0.00181 18 -0.72624 -0.72092 -0.00531 20 -0.72914 -0.72311 -0.00603 22 -0.72070 -0.71681 -0.00389 24 -0.70417 -0.70495 0.00078 26 -0.68654 -0.69290 0.00637 28 -0.67599 -0.68593 0.00994 30 -0.67760 -0.68698 0.00939 32 -0.69058 -0.69562 0.00504 34 -0.70873 -0.70816 -0.00057 36 -0.72377 -0.71908 -0.00469 38 -0.83526 -0.82833 -0.00693 40 -0.81714 -0.80885 -0.00830 42 -0.76876 -0.76092 -0.00784 44 -0.70801 -0.70845 0.00044 46 -0.66493 -0.67399 0.00907 48 -0.65984 -0.66989 0.01005 50 -0.69437 -0.69747 0.00310 52 -0.75372 -0.74722 -0.00650 54 -0.80741 -0.79871 -0.00869 56 -0.83409 -0.82705 -0.00704 58 -0.82494 -0.81713 -0.00781 60 -0.78295 -0.77435 -0.00860 62 -0.72282 -0.72062 -0.00220 64 -0.67249 -0.68005 0.00755 66 -0.65729 -0.66782 0.01053 68 -0.68240 -0.68793 0.00553 70 -0.73824 -0.73366 -0.00458 72 -0.79593 -0.78708 -0.00884 74 -0.83063 -0.82327 -0.00736 76 -0.89766 -0.90490 0.00725 78 -0.84290 -0.84344 0.00053 80 -0.75641 -0.75510 -0.00132 82 -0.68060 -0.68218 0.00158 84 -0.65368 -0.65105 -0.00263 86 -0.66915 -0.66991 0.00075 88 -0.73425 -0.73403 -0.00022 90 -0.82302 -0.82210 -0.00091 92 -0.88850 -0.89439 0.00588 94 -0.90326 -0.91138 0.00812 96 -0.86074 -0.86306 0.00232 98 -0.77914 -0.77722 -0.00192 100 -0.69553 -0.69716 0.00163 102 -0.65607 -0.65423 -0.00184 104 -0.66109 -0.66054 -0.00055 106 -0.71365 -0.71457 0.00092 108 -0.80157 -0.79979 -0.00179 110 -0.87608 -0.88026 0.00418 112 -0.90804 -0.91098 0.00294 114 -0.87884 -0.88128 0.00244 116 -0.80557 -0.80616 0.00060 118 -0.71962 -0.72009 0.00047 120 -0.66722 -0.66096 -0.00626 122 -0.66204 -0.65377 -0.00827 124 -0.70182 -0.70149 -0.00033 126 -0.78364 -0.78411 0.00046 128 -0.86362 -0.86565 0.00204 130 -0.90613 -0.90905 0.00292 132 -0.89126 -0.89397 0.00271 134 -0.82653 -0.82752 0.00099 136 -0.73978 -0.74045 0.00067 138 -0.67545 -0.67152 -0.00394 140 -0.65957 -0.65012 -0.00945 142 -0.68699 -0.68515 -0.00184 144 -0.76143 -0.76199 0.00056 146 -0.84603 -0.84755 0.00152 148 -0.90047 -0.90332 0.00286 150 -0.83902 -0.83235 -0.00667 152 -0.81652 -0.81542 -0.00109 154 -0.77088 -0.77103 0.00014 156 -0.70912 -0.71126 0.00214 158 -0.67013 -0.67751 0.00737 160 -0.69487 -0.69862 0.00374 162 -0.75620 -0.75622 0.00002 164 -0.80730 -0.80706 -0.00024 166 -0.83547 -0.83015 -0.00531 168 -0.84118 -0.83356 -0.00761 170 -0.82424 -0.82193 -0.00231 172 -0.78441 -0.78470 0.00029 174 -0.72470 -0.72559 0.00090 176 -0.67455 -0.68121 0.00666 178 -0.68303 -0.68840 0.00537 180 -0.74064 -0.74084 0.00020 182 -0.79658 -0.79679 0.00021 184 -0.83055 -0.82677 -0.00378 186 -0.73915 -0.74146 0.00231 188 -0.75796 -0.75823 0.00027 190 -0.78228 -0.78206 -0.00022 192 -0.77573 -0.77534 -0.00039 194 -0.74739 -0.74867 0.00128 196 -0.74226 -0.74416 0.00190 198 -0.76925 -0.76892 -0.00032 200 -0.78400 -0.78387 -0.00013 202 -0.76560 -0.76540 -0.00019 204 -0.74055 -0.74268 0.00212 206 -0.75064 -0.75157 0.00092 208 -0.77839 -0.77804 -0.00035 210 -0.78059 -0.78030 -0.00029 212 -0.75420 -0.75478 0.00058 214 -0.73950 -0.74177 0.00227 216 -0.76180 -0.76180 0.00001 218 -0.78343 -0.78326 -0.00017 220 -0.77265 -0.77227 -0.00039 222 -0.74457 -0.74618 0.00161 224 -0.67832 -0.68440 0.00608 226 -0.73267 -0.73315 0.00048 228 -0.79067 -0.79096 0.00029 230 -0.82757 -0.82455 -0.00302 232 -0.84172 -0.83386 -0.00786 234 -0.83318 -0.82862 -0.00455 236 -0.80213 -0.80216 0.00004 238 -0.74850 -0.74856 0.00006 240 -0.68859 -0.69316 0.00458 242 -0.67180 -0.67891 0.00710 244 -0.71681 -0.71826 0.00146 246 -0.77781 -0.77804 0.00023 248 -0.82056 -0.81890 -0.00166 250 -0.84028 -0.83307 -0.00721 252 -0.83742 -0.83138 -0.00603 254 -0.81210 -0.81148 -0.00061 256 -0.76367 -0.76373 0.00006 258 -0.70176 -0.70468 0.00292 260 -0.65927 -0.64966 -0.00961 262 -0.68080 -0.67797 -0.00283 264 -0.75048 -0.75111 0.00063 266 -0.83650 -0.83774 0.00124 268 -0.89629 -0.89908 0.00280 270 -0.90376 -0.90665 0.00290 272 -0.85509 -0.85688 0.00178 274 -0.77253 -0.77302 0.00049 276 -0.69400 -0.69300 -0.00100 278 -0.66048 -0.65149 -0.00899 280 -0.67093 -0.66583 -0.00510 282 -0.72945 -0.73009 0.00063 284 -0.81621 -0.81697 0.00076 286 -0.88543 -0.88802 0.00259 288 -0.90756 -0.91050 0.00293 290 -0.87155 -0.87381 0.00226 292 -0.79469 -0.79518 0.00049 294 -0.71038 -0.71054 0.00016 296 -0.66427 -0.65693 -0.00734 298 -0.65822 -0.65700 -0.00123 300 -0.70423 -0.70558 0.00136 302 -0.79044 -0.78849 -0.00195 304 -0.86875 -0.87200 0.00325 306 -0.90468 -0.91303 0.00835 308 -0.88268 -0.88774 0.00506 310 -0.81246 -0.81102 -0.00144 312 -0.72369 -0.72407 0.00037 314 -0.66472 -0.66485 0.00013 316 -0.65457 -0.65224 -0.00232 318 -0.68764 -0.68935 0.00171 320 -0.76776 -0.76607 -0.00170 322 -0.85211 -0.85351 0.00140 324 -0.90092 -0.90867 0.00775 326 -0.89351 -0.90013 0.00662 328 -0.83318 -0.83294 -0.00025 330 -0.74520 -0.74440 -0.00081 332 -0.67444 -0.67569 0.00125 334 -0.65697 -0.66756 0.01059 336 -0.67717 -0.68377 0.00660 338 -0.73049 -0.72705 -0.00344 340 -0.78961 -0.78083 -0.00878 342 -0.82806 -0.82049 -0.00757 344 -0.83265 -0.82547 -0.00718 346 -0.80187 -0.79306 -0.00881 348 -0.74600 -0.74040 -0.00561 350 -0.68814 -0.69250 0.00436 352 -0.65825 -0.66860 0.01035 354 -0.66841 -0.67678 0.00838 356 -0.71530 -0.71441 -0.00090 358 -0.77598 -0.76769 -0.00829 360 -0.82130 -0.81324 -0.00805 362 -0.83497 -0.82801 -0.00696 364 -0.81251 -0.80399 -0.00851 366 -0.76132 -0.75408 -0.00724 368 -0.70101 -0.70279 0.00179 370 -0.66207 -0.67169 0.00962 372 -0.67670 -0.68639 0.00970 374 -0.68851 -0.69422 0.00572 376 -0.70646 -0.70656 0.00010 378 -0.72231 -0.71799 -0.00431 380 -0.72942 -0.72332 -0.00610 382 -0.72508 -0.72006 -0.00502 384 -0.71094 -0.70973 -0.00121 386 -0.69273 -0.69707 0.00434 388 -0.67868 -0.68770 0.00901 390 -0.67548 -0.68560 0.01012 392 -0.68468 -0.69166 0.00698 394 -0.70185 -0.70333 0.00148 396 -0.71897 -0.71553 -0.00343 398 -0.72868 -0.72276 -0.00592 400 -0.72722 -0.72166 -0.00556 402 -0.71514 -0.71275 -0.00239 404 -0.69723 -0.70014 0.00291 406 -0.68137 -0.68947 0.00810 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.44020E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.410 and MAX DIFF: 0.44020E-02 0.10590E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.86679 -0.86685 0.00006 4 -0.86682 -0.86685 0.00003 6 -0.86682 -0.86684 0.00002 8 -0.86681 -0.86685 0.00004 10 -0.86679 -0.86685 0.00006 12 -0.86680 -0.86685 0.00005 14 -0.86682 -0.86684 0.00002 16 -0.86682 -0.86685 0.00003 18 -0.86680 -0.86685 0.00005 20 -0.86679 -0.86685 0.00006 22 -0.86681 -0.86685 0.00004 24 -0.86682 -0.86684 0.00002 26 -0.86681 -0.86685 0.00003 28 -0.86679 -0.86685 0.00006 30 -0.86680 -0.86685 0.00006 32 -0.86682 -0.86685 0.00003 34 -0.86682 -0.86684 0.00002 36 -0.86680 -0.86685 0.00005 38 -0.85401 -0.85433 0.00032 40 -0.85428 -0.85430 0.00002 42 -0.85466 -0.85425 -0.00041 44 -0.85455 -0.85427 -0.00028 46 -0.85413 -0.85432 0.00019 48 -0.85405 -0.85433 0.00028 50 -0.85445 -0.85428 -0.00017 52 -0.85469 -0.85425 -0.00044 54 -0.85439 -0.85429 -0.00011 56 -0.85403 -0.85433 0.00030 58 -0.85417 -0.85431 0.00014 60 -0.85459 -0.85426 -0.00033 62 -0.85463 -0.85426 -0.00037 64 -0.85422 -0.85431 0.00008 66 -0.85402 -0.85433 0.00032 68 -0.85434 -0.85429 -0.00004 70 -0.85468 -0.85425 -0.00043 72 -0.85450 -0.85427 -0.00023 74 -0.85409 -0.85433 0.00024 76 -0.83772 -0.83842 0.00071 78 -0.83913 -0.83880 -0.00032 80 -0.83972 -0.83896 -0.00076 82 -0.83856 -0.83865 0.00009 84 -0.83748 -0.83836 0.00088 86 -0.83818 -0.83855 0.00037 88 -0.83956 -0.83892 -0.00064 90 -0.83944 -0.83888 -0.00055 92 -0.83801 -0.83850 0.00049 94 -0.83753 -0.83837 0.00084 96 -0.83875 -0.83870 -0.00005 98 -0.83975 -0.83897 -0.00079 100 -0.83895 -0.83875 -0.00019 102 -0.83761 -0.83839 0.00078 104 -0.83785 -0.83846 0.00061 106 -0.83929 -0.83885 -0.00045 108 -0.83966 -0.83894 -0.00071 110 -0.83837 -0.83860 0.00023 112 -0.82671 -0.82693 0.00022 114 -0.82803 -0.82806 0.00003 116 -0.82990 -0.82966 -0.00024 118 -0.82937 -0.82921 -0.00016 120 -0.82728 -0.82741 0.00014 122 -0.82692 -0.82711 0.00019 124 -0.82887 -0.82878 -0.00009 126 -0.83004 -0.82978 -0.00026 128 -0.82859 -0.82854 -0.00005 130 -0.82681 -0.82701 0.00021 132 -0.82751 -0.82761 0.00010 134 -0.82958 -0.82939 -0.00019 136 -0.82976 -0.82954 -0.00022 138 -0.82776 -0.82783 0.00007 140 -0.82673 -0.82695 0.00022 142 -0.82831 -0.82830 -0.00001 144 -0.82999 -0.82974 -0.00025 146 -0.82913 -0.82900 -0.00013 148 -0.82708 -0.82725 0.00017 150 -0.83074 -0.83018 -0.00056 152 -0.83138 -0.83165 0.00027 154 -0.83164 -0.83227 0.00062 156 -0.83113 -0.83106 -0.00006 158 -0.83063 -0.82994 -0.00069 160 -0.83095 -0.83067 -0.00029 162 -0.83157 -0.83210 0.00053 164 -0.83152 -0.83197 0.00046 166 -0.83087 -0.83049 -0.00039 168 -0.83065 -0.82999 -0.00067 170 -0.83121 -0.83126 0.00005 172 -0.83166 -0.83230 0.00064 174 -0.83130 -0.83146 0.00016 176 -0.83069 -0.83007 -0.00062 178 -0.83080 -0.83032 -0.00048 180 -0.83145 -0.83182 0.00037 182 -0.83161 -0.83220 0.00059 184 -0.83104 -0.83086 -0.00018 186 -0.85433 -0.85427 -0.00006 188 -0.85143 -0.85159 0.00016 190 -0.84774 -0.84777 0.00003 192 -0.84873 -0.84885 0.00012 194 -0.85306 -0.85312 0.00006 196 -0.85385 -0.85384 -0.00001 198 -0.84971 -0.84988 0.00017 200 -0.84748 -0.84748 0.00000 202 -0.85026 -0.85044 0.00018 204 -0.85411 -0.85408 -0.00003 206 -0.85255 -0.85266 0.00010 208 -0.84832 -0.84842 0.00009 210 -0.84799 -0.84805 0.00006 212 -0.85201 -0.85214 0.00013 214 -0.85428 -0.85422 -0.00005 216 -0.85084 -0.85102 0.00017 218 -0.84757 -0.84758 0.00001 220 -0.84919 -0.84934 0.00015 222 -0.85349 -0.85352 0.00003 224 -0.88970 -0.89012 0.00042 226 -0.87799 -0.87774 -0.00024 228 -0.87347 -0.87253 -0.00094 230 -0.88253 -0.88271 0.00018 232 -0.89180 -0.89221 0.00041 234 -0.88569 -0.88603 0.00034 236 -0.87466 -0.87393 -0.00073 238 -0.87558 -0.87500 -0.00058 240 -0.88718 -0.88756 0.00038 242 -0.89136 -0.89178 0.00041 244 -0.88094 -0.88100 0.00006 246 -0.87322 -0.87224 -0.00099 248 -0.87941 -0.87933 -0.00008 250 -0.89066 -0.89107 0.00042 252 -0.88853 -0.88893 0.00041 254 -0.87670 -0.87629 -0.00041 256 -0.87395 -0.87310 -0.00085 258 -0.88413 -0.88440 0.00027 260 -0.92082 -0.92056 -0.00026 262 -0.91098 -0.91105 0.00008 264 -0.89747 -0.89755 0.00008 266 -0.90121 -0.90136 0.00015 268 -0.91656 -0.91647 -0.00009 270 -0.91922 -0.91903 -0.00019 272 -0.90483 -0.90499 0.00016 274 -0.89648 -0.89652 0.00004 276 -0.90684 -0.90699 0.00015 278 -0.92010 -0.91987 -0.00023 280 -0.91486 -0.91483 -0.00003 282 -0.89970 -0.89983 0.00013 284 -0.89844 -0.89854 0.00010 286 -0.91298 -0.91301 0.00003 288 -0.92063 -0.92038 -0.00025 290 -0.90891 -0.90903 0.00012 292 -0.89681 -0.89687 0.00006 294 -0.90294 -0.90310 0.00016 296 -0.91803 -0.91788 -0.00014 298 -0.91763 -0.91698 -0.00065 300 -0.90734 -0.90785 0.00051 302 -0.90302 -0.90401 0.00099 304 -0.91147 -0.91151 0.00005 306 -0.91937 -0.91852 -0.00085 308 -0.91423 -0.91397 -0.00027 310 -0.90418 -0.90504 0.00086 312 -0.90507 -0.90583 0.00076 314 -0.91550 -0.91509 -0.00041 316 -0.91901 -0.91820 -0.00081 318 -0.91005 -0.91025 0.00021 320 -0.90278 -0.90380 0.00101 322 -0.90866 -0.90902 0.00036 324 -0.91842 -0.91768 -0.00074 326 -0.91665 -0.91611 -0.00054 328 -0.90614 -0.90678 0.00064 330 -0.90349 -0.90443 0.00093 332 -0.91287 -0.91276 -0.00011 334 -0.89075 -0.89006 -0.00070 336 -0.88875 -0.88848 -0.00027 338 -0.88589 -0.88623 0.00034 340 -0.88670 -0.88687 0.00017 342 -0.88989 -0.88938 -0.00051 344 -0.89043 -0.88980 -0.00063 346 -0.88747 -0.88747 0.00000 348 -0.88567 -0.88606 0.00039 350 -0.88789 -0.88780 -0.00009 352 -0.89061 -0.88994 -0.00067 354 -0.88954 -0.88910 -0.00044 356 -0.88637 -0.88661 0.00024 358 -0.88610 -0.88640 0.00030 360 -0.88916 -0.88880 -0.00036 362 -0.89072 -0.89003 -0.00069 364 -0.88832 -0.88814 -0.00018 366 -0.88575 -0.88612 0.00037 368 -0.88706 -0.88715 0.00009 370 -0.89019 -0.88961 -0.00058 372 -0.85942 -0.85954 0.00012 374 -0.85926 -0.85942 0.00016 376 -0.85919 -0.85938 0.00018 378 -0.85933 -0.85947 0.00015 380 -0.85945 -0.85956 0.00011 382 -0.85937 -0.85950 0.00013 384 -0.85921 -0.85939 0.00018 386 -0.85923 -0.85940 0.00017 388 -0.85939 -0.85952 0.00013 390 -0.85944 -0.85956 0.00011 392 -0.85930 -0.85946 0.00015 394 -0.85919 -0.85937 0.00018 396 -0.85928 -0.85944 0.00016 398 -0.85943 -0.85955 0.00011 400 -0.85941 -0.85953 0.00012 402 -0.85924 -0.85941 0.00017 404 -0.85920 -0.85938 0.00018 406 -0.85935 -0.85949 0.00014 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.40456E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.140 and MAX DIFF: 0.40456E-03 0.10112E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.55917 -0.55772 -0.00145 4 -0.55935 -0.55775 -0.00160 6 -0.55943 -0.55776 -0.00167 8 -0.55928 -0.55774 -0.00154 10 -0.55914 -0.55772 -0.00142 12 -0.55923 -0.55773 -0.00150 14 -0.55941 -0.55776 -0.00165 16 -0.55940 -0.55776 -0.00164 18 -0.55921 -0.55773 -0.00148 20 -0.55915 -0.55772 -0.00143 22 -0.55931 -0.55774 -0.00156 24 -0.55944 -0.55776 -0.00167 26 -0.55933 -0.55775 -0.00158 28 -0.55916 -0.55772 -0.00143 30 -0.55919 -0.55773 -0.00146 32 -0.55938 -0.55775 -0.00162 34 -0.55942 -0.55776 -0.00166 36 -0.55926 -0.55774 -0.00152 38 -0.56837 -0.57033 0.00196 40 -0.56996 -0.57125 0.00129 42 -0.57271 -0.57256 -0.00015 44 -0.57189 -0.57219 0.00030 46 -0.56901 -0.57073 0.00171 48 -0.56860 -0.57048 0.00188 50 -0.57113 -0.57184 0.00071 52 -0.57294 -0.57266 -0.00028 54 -0.57074 -0.57165 0.00091 56 -0.56847 -0.57040 0.00193 58 -0.56929 -0.57089 0.00160 60 -0.57221 -0.57234 0.00012 62 -0.57249 -0.57246 -0.00003 64 -0.56961 -0.57106 0.00146 66 -0.56840 -0.57035 0.00195 68 -0.57034 -0.57145 0.00111 70 -0.57286 -0.57263 -0.00024 72 -0.57152 -0.57202 0.00050 74 -0.56878 -0.57059 0.00181 76 -0.58251 -0.58606 0.00355 78 -0.59915 -0.59831 -0.00084 80 -0.60747 -0.60348 -0.00400 82 -0.59163 -0.59340 0.00177 84 -0.58086 -0.58399 0.00313 86 -0.58708 -0.59011 0.00303 88 -0.60521 -0.60209 -0.00313 90 -0.60349 -0.60103 -0.00247 92 -0.58521 -0.58860 0.00339 94 -0.58115 -0.58442 0.00327 96 -0.59415 -0.59509 0.00094 98 -0.60794 -0.60376 -0.00418 100 -0.59669 -0.59675 0.00006 102 -0.58169 -0.58512 0.00343 104 -0.58368 -0.58724 0.00355 106 -0.60145 -0.59976 -0.00169 108 -0.60656 -0.60291 -0.00364 110 -0.58925 -0.59172 0.00248 112 -0.57402 -0.57201 -0.00201 114 -0.59890 -0.59924 0.00034 116 -0.64142 -0.63794 -0.00348 118 -0.62991 -0.62702 -0.00289 120 -0.58232 -0.58372 0.00140 122 -0.57629 -0.57639 0.00010 124 -0.61851 -0.61661 -0.00190 126 -0.64444 -0.64087 -0.00356 128 -0.61210 -0.61089 -0.00121 130 -0.57488 -0.57398 -0.00089 132 -0.58702 -0.58842 0.00140 134 -0.63459 -0.63141 -0.00319 136 -0.63846 -0.63508 -0.00337 138 -0.59264 -0.59364 0.00100 140 -0.57421 -0.57251 -0.00170 142 -0.60548 -0.60504 -0.00043 144 -0.64342 -0.63989 -0.00354 146 -0.62450 -0.62203 -0.00247 148 -0.57873 -0.57967 0.00094 150 -0.53696 -0.53690 -0.00007 152 -0.61517 -0.61597 0.00080 154 -0.64274 -0.64928 0.00654 156 -0.58552 -0.58425 -0.00127 158 -0.52929 -0.52354 -0.00576 160 -0.56359 -0.56298 -0.00061 162 -0.63563 -0.64032 0.00469 164 -0.63005 -0.63346 0.00341 166 -0.55323 -0.55323 0.00000 168 -0.52996 -0.52629 -0.00367 170 -0.59614 -0.59516 -0.00098 172 -0.64418 -0.65113 0.00695 174 -0.60609 -0.60583 -0.00026 176 -0.53227 -0.53078 -0.00148 178 -0.54412 -0.54445 0.00034 180 -0.62319 -0.62526 0.00207 182 -0.63988 -0.64564 0.00576 184 -0.57454 -0.57342 -0.00111 186 -0.46489 -0.46047 -0.00442 188 -0.51907 -0.51665 -0.00241 190 -0.59416 -0.59652 0.00235 192 -0.57561 -0.57398 -0.00163 194 -0.47995 -0.48462 0.00467 196 -0.46448 -0.46951 0.00503 198 -0.55625 -0.55250 -0.00375 200 -0.59890 -0.60258 0.00368 202 -0.54476 -0.54069 -0.00407 204 -0.46294 -0.46453 0.00160 206 -0.49212 -0.49433 0.00221 208 -0.58326 -0.58304 -0.00022 210 -0.58946 -0.59063 0.00116 212 -0.50548 -0.50511 -0.00037 214 -0.46403 -0.46149 -0.00254 216 -0.53229 -0.52863 -0.00366 218 -0.59731 -0.60054 0.00322 220 -0.56657 -0.56370 -0.00287 222 -0.47028 -0.47627 0.00599 224 -0.42031 -0.42936 0.00905 226 -0.48701 -0.48452 -0.00249 228 -0.51279 -0.50776 -0.00503 230 -0.45913 -0.46239 0.00326 232 -0.42644 -0.42003 -0.00641 234 -0.43906 -0.44755 0.00849 236 -0.50617 -0.50151 -0.00466 238 -0.50096 -0.49672 -0.00423 240 -0.43031 -0.44075 0.01044 242 -0.42324 -0.42195 -0.00129 244 -0.46910 -0.47000 0.00090 246 -0.51413 -0.50905 -0.00508 248 -0.47848 -0.47745 -0.00103 250 -0.42047 -0.42509 0.00462 252 -0.42372 -0.43463 0.01091 254 -0.49454 -0.49101 -0.00354 256 -0.51013 -0.50523 -0.00491 258 -0.44893 -0.45484 0.00590 260 -0.42034 -0.41844 -0.00190 262 -0.43815 -0.42731 -0.01084 264 -0.43821 -0.43991 0.00170 266 -0.43887 -0.43636 -0.00252 268 -0.43137 -0.42225 -0.00912 270 -0.42520 -0.41987 -0.00533 272 -0.43945 -0.43296 -0.00649 274 -0.43810 -0.44087 0.00276 276 -0.43948 -0.43110 -0.00838 278 -0.42264 -0.41908 -0.00356 280 -0.43422 -0.42379 -0.01043 282 -0.43857 -0.43779 -0.00079 284 -0.43835 -0.43898 0.00063 286 -0.43652 -0.42549 -0.01104 288 -0.42094 -0.41860 -0.00233 290 -0.43910 -0.42920 -0.00990 292 -0.43813 -0.44055 0.00241 294 -0.43920 -0.43473 -0.00447 296 -0.42824 -0.42094 -0.00731 298 -0.46581 -0.47498 0.00917 300 -0.45923 -0.47081 0.01159 302 -0.45734 -0.46906 0.01172 304 -0.46156 -0.47248 0.01092 306 -0.46713 -0.47568 0.00855 308 -0.46337 -0.47360 0.01023 310 -0.45779 -0.46953 0.01175 312 -0.45816 -0.46989 0.01174 314 -0.46426 -0.47412 0.00986 316 -0.46686 -0.47554 0.00868 318 -0.46071 -0.47191 0.01120 320 -0.45726 -0.46896 0.01171 322 -0.45992 -0.47135 0.01143 324 -0.46641 -0.47530 0.00889 326 -0.46508 -0.47458 0.00950 328 -0.45864 -0.47033 0.01169 330 -0.45752 -0.46925 0.01174 332 -0.46246 -0.47305 0.01059 334 -0.60820 -0.59492 -0.01328 336 -0.60752 -0.59317 -0.01435 338 -0.60658 -0.59068 -0.01590 340 -0.60684 -0.59138 -0.01546 342 -0.60790 -0.59416 -0.01374 344 -0.60809 -0.59463 -0.01345 346 -0.60709 -0.59205 -0.01505 348 -0.60651 -0.59049 -0.01602 350 -0.60723 -0.59242 -0.01482 352 -0.60815 -0.59479 -0.01336 354 -0.60779 -0.59386 -0.01393 356 -0.60674 -0.59110 -0.01564 358 -0.60665 -0.59086 -0.01579 360 -0.60766 -0.59353 -0.01413 362 -0.60818 -0.59488 -0.01330 364 -0.60738 -0.59279 -0.01458 366 -0.60653 -0.59055 -0.01598 368 -0.60696 -0.59170 -0.01526 370 -0.60800 -0.59442 -0.01358 372 -0.70514 -0.71807 0.01294 374 -0.70509 -0.71791 0.01282 376 -0.70508 -0.71784 0.01277 378 -0.70511 -0.71798 0.01287 380 -0.70514 -0.71810 0.01296 382 -0.70512 -0.71802 0.01290 384 -0.70508 -0.71786 0.01278 386 -0.70509 -0.71788 0.01279 388 -0.70513 -0.71804 0.01291 390 -0.70514 -0.71809 0.01295 392 -0.70511 -0.71795 0.01285 394 -0.70508 -0.71784 0.01277 396 -0.70510 -0.71793 0.01283 398 -0.70514 -0.71809 0.01295 400 -0.70513 -0.71806 0.01292 402 -0.70509 -0.71789 0.01280 404 -0.70508 -0.71785 0.01277 406 -0.70512 -0.71800 0.01288 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.65567E-02 ATOM 3 LARGEST SIGMA AT R(747)= 1.608 and MAX DIFF: 0.10870E-01 0.31593E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.68827E+00 0.00000E+00 -0.68827E+00 0.00000E+00 0 0 1 0.75988E-01 -0.35774E-16 0.75988E-01 -0.35774E-16 0 0 2 0.28747E-01 0.42703E-17 0.28747E-01 0.42703E-17 0 0 3 0.42986E-02 -0.10942E-17 0.42986E-02 -0.10942E-17 0 0 4 0.58034E-02 -0.18443E-17 0.58034E-02 -0.18443E-17 0 0 5 -0.33216E-02 -0.16599E-16 -0.33216E-02 -0.16599E-16 0 0 6 -0.10091E-04 0.15661E-17 -0.10091E-04 0.15661E-17 0 0 7 -0.11954E-02 -0.17455E-16 -0.11954E-02 -0.17455E-16 0 0 8 0.48970E-03 -0.21906E-17 0.48970E-03 -0.21906E-17 0 0 9 -0.27125E-03 -0.15154E-17 -0.27125E-03 -0.15154E-17 0 0 10 0.54009E-03 -0.17929E-17 0.54009E-03 -0.17929E-17 0 0 11 -0.13002E-03 0.82013E-17 -0.13002E-03 0.82013E-17 0 0 12 0.31280E-03 -0.13621E-16 0.31280E-03 -0.13621E-16 0 0 13 0.92646E-04 -0.29280E-17 0.92646E-04 -0.29280E-17 0 0 14 0.60579E-04 0.50589E-17 0.60579E-04 0.50589E-17 0 0 15 -0.32147E-04 -0.41128E-16 -0.32147E-04 -0.41128E-16 0 0 16 -0.19306E-04 -0.35863E-16 -0.19306E-04 -0.35863E-16 0 0 17 -0.31374E-04 -0.31749E-16 -0.31374E-04 -0.31749E-16 0 0 18 -0.39560E-04 0.70256E-18 -0.39560E-04 0.70256E-18 0 0 19 -0.65986E-04 0.11513E-17 -0.65986E-04 0.11513E-17 0 0 20 -0.24499E-04 0.69291E-18 -0.24499E-04 0.69291E-18 0 0 21 -0.39368E-04 -0.95619E-17 -0.39368E-04 -0.95619E-17 0 0 22 -0.24663E-04 -0.50927E-17 -0.24663E-04 -0.50927E-17 0 0 23 -0.29052E-04 -0.77171E-17 -0.29052E-04 -0.77171E-17 0 0 24 -0.47202E-05 -0.42106E-16 -0.47202E-05 -0.42106E-16 0 0 25 -0.92798E-05 -0.41942E-17 -0.92798E-05 -0.41942E-17 0 0 26 -0.23436E-05 -0.88355E-19 -0.23436E-05 -0.88355E-19 0 0 27 -0.63167E-06 -0.74060E-17 -0.63167E-06 -0.74060E-17 0 0 28 0.50691E-05 -0.20595E-16 0.50691E-05 -0.20595E-16 0 0 29 0.50780E-05 -0.15941E-16 0.50780E-05 -0.15941E-16 0 0 30 0.17218E-05 -0.39600E-16 0.17218E-05 -0.39600E-16 0 0 31 0.71593E-05 -0.11119E-15 0.71593E-05 -0.11119E-15 0 0 32 0.87153E-06 -0.70094E-16 0.87153E-06 -0.70094E-16 0 0 33 0.68151E-05 0.35824E-16 0.68151E-05 0.35824E-16 0 0 34 -0.29723E-05 0.26384E-16 -0.29723E-05 0.26384E-16 0 0 35 0.67101E-05 0.19895E-16 0.67101E-05 0.19895E-16 0 0 36 -0.46274E-05 0.28506E-16 -0.46274E-05 0.28506E-16 0 0 37 0.60255E-05 0.68344E-17 0.60255E-05 0.68344E-17 0 0 38 -0.63288E-05 -0.71579E-17 -0.63288E-05 -0.71579E-17 0 0 39 0.62645E-05 -0.88004E-17 0.62645E-05 -0.88004E-17 0 0 40 -0.68684E-05 -0.11135E-16 -0.68684E-05 -0.11135E-16 0 0 41 0.63111E-05 -0.17116E-16 0.63111E-05 -0.17116E-16 0 0 42 -0.71795E-05 -0.17680E-16 -0.71795E-05 -0.17680E-16 0 0 43 0.67410E-05 -0.10115E-16 0.67410E-05 -0.10115E-16 0 0 44 -0.71894E-05 -0.41496E-16 -0.71894E-05 -0.41496E-16 0 0 45 0.69336E-05 -0.73626E-16 0.69336E-05 -0.73626E-16 0 0 46 -0.71525E-05 -0.12385E-15 -0.71525E-05 -0.12385E-15 0 0 47 0.71133E-05 -0.18272E-15 0.71133E-05 -0.18272E-15 0 0 48 -0.71467E-05 0.00000E+00 -0.71467E-05 0.00000E+00 0 0 49 0.71133E-05 0.18956E-15 0.71133E-05 0.18956E-15 0 0 50 -0.71525E-05 0.12746E-15 -0.71525E-05 0.12746E-15 0 0 51 0.69336E-05 0.74278E-16 0.69336E-05 0.74278E-16 0 0 52 -0.71894E-05 0.43223E-16 -0.71894E-05 0.43223E-16 0 0 53 0.67410E-05 0.16297E-16 0.67410E-05 0.16297E-16 0 0 54 -0.71795E-05 0.17680E-16 -0.71795E-05 0.17680E-16 0 0 55 0.63111E-05 0.20005E-16 0.63111E-05 0.20005E-16 0 0 56 -0.68684E-05 0.12623E-16 -0.68684E-05 0.12623E-16 0 0 57 0.62645E-05 0.72276E-17 0.62645E-05 0.72276E-17 0 0 58 -0.63288E-05 0.60815E-17 -0.63288E-05 0.60815E-17 0 0 59 0.60255E-05 -0.71568E-17 0.60255E-05 -0.71568E-17 0 0 60 -0.46274E-05 -0.28485E-16 -0.46274E-05 -0.28485E-16 0 0 61 0.67101E-05 -0.17803E-16 0.67101E-05 -0.17803E-16 0 0 62 -0.29723E-05 -0.25287E-16 -0.29723E-05 -0.25287E-16 0 0 63 0.68151E-05 -0.30519E-16 0.68151E-05 -0.30519E-16 0 0 64 0.87153E-06 0.70677E-16 0.87153E-06 0.70677E-16 0 0 65 0.71593E-05 0.11431E-15 0.71593E-05 0.11431E-15 0 0 66 0.17218E-05 0.39599E-16 0.17218E-05 0.39599E-16 0 0 67 0.50780E-05 0.18586E-16 0.50780E-05 0.18586E-16 0 0 68 0.50691E-05 0.22404E-16 0.50691E-05 0.22404E-16 0 0 69 -0.63167E-06 0.68858E-17 -0.63167E-06 0.68858E-17 0 0 70 -0.23436E-05 0.17059E-18 -0.23436E-05 0.17059E-18 0 0 71 -0.92798E-05 0.13336E-16 -0.92798E-05 0.13336E-16 0 0 72 -0.47202E-05 0.42106E-16 -0.47202E-05 0.42106E-16 0 0 73 -0.29052E-04 0.63324E-17 -0.29052E-04 0.63324E-17 0 0 74 -0.24663E-04 0.78066E-17 -0.24663E-04 0.78066E-17 0 0 75 -0.39368E-04 0.90417E-17 -0.39368E-04 0.90417E-17 0 0 76 -0.24499E-04 -0.52844E-18 -0.24499E-04 -0.52844E-18 0 0 77 -0.65986E-04 0.24806E-17 -0.65986E-04 0.24806E-17 0 0 78 -0.39560E-04 -0.69871E-18 -0.39560E-04 -0.69871E-18 0 0 79 -0.31374E-04 0.40873E-16 -0.31374E-04 0.40873E-16 0 0 80 -0.19306E-04 0.36117E-16 -0.19306E-04 0.36117E-16 0 0 81 -0.32147E-04 0.41272E-16 -0.32147E-04 0.41272E-16 0 0 82 0.60579E-04 -0.53188E-17 0.60579E-04 -0.53188E-17 0 0 83 0.92646E-04 0.34571E-17 0.92646E-04 0.34571E-17 0 0 84 0.31280E-03 0.13600E-16 0.31280E-03 0.13600E-16 0 0 85 -0.13002E-03 -0.11762E-16 -0.13002E-03 -0.11762E-16 0 0 86 0.54009E-03 0.26902E-17 0.54009E-03 0.26902E-17 0 0 87 -0.27125E-03 0.13150E-17 -0.27125E-03 0.13150E-17 0 0 88 0.48970E-03 0.18385E-17 0.48970E-03 0.18385E-17 0 0 89 -0.11954E-02 0.15533E-16 -0.11954E-02 0.15533E-16 0 0 90 -0.10091E-04 -0.15686E-17 -0.10091E-04 -0.15686E-17 0 0 91 -0.33216E-02 0.17352E-16 -0.33216E-02 0.17352E-16 0 0 92 0.58034E-02 0.11724E-18 0.58034E-02 0.11724E-18 0 0 93 0.42986E-02 0.54877E-17 0.42986E-02 0.54877E-17 0 0 94 0.28747E-01 -0.15290E-16 0.28747E-01 -0.15290E-16 0 0 95 0.75988E-01 -0.11665E-16 0.75988E-01 -0.11665E-16 v-mean, v0,u0 (1.861516771212655E-002,-8.648044823748544E-018) (1.350737657651705E-003,-8.648044823748544E-018) (287.064964891244,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -525.863132 1879.695196 SPHERE CHARGE L= 2 : 0.000016 -0.000121 SPHERE CHARGE L= 3 : 0.006503 0.004183 SPHERE CHARGE L= 4 : 0.000406 -0.000140 SPHERE CHARGE L= 4 : -0.000004 -0.000057 SPHERE CHARGE L= 5 : 0.000043 0.000027 SPHERE CHARGE L= 6 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000170 0.000214 SPHERE CHARGE TOTAL= -525.856000 SPHERE= 2 Fe L= 0 : -525.863132 1879.695196 SPHERE CHARGE L= 2 : 0.000016 -0.000121 SPHERE CHARGE L= 3 : 0.006503 0.004183 SPHERE CHARGE L= 4 : 0.000406 -0.000140 SPHERE CHARGE L= 4 : -0.000004 -0.000057 SPHERE CHARGE L= 5 : 0.000043 0.000027 SPHERE CHARGE L= 6 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000170 0.000214 SPHERE CHARGE TOTAL= -525.856000 SPHERE= 3 As L= 0 : -938.477553 3391.671983 SPHERE CHARGE L= 1 : 0.000733 0.000343 SPHERE CHARGE L= 2 : 0.000014 -0.000089 SPHERE CHARGE L= 3 : 0.000256 -0.000218 SPHERE CHARGE L= 4 : 0.000075 0.000062 SPHERE CHARGE L= 4 : 0.000015 0.000014 SPHERE CHARGE L= 5 : 0.000009 0.000013 SPHERE CHARGE L= 5 : 0.000037 0.000053 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000007 0.000011 SPHERE CHARGE TOTAL= -938.476407 SPHERE= 4 As L= 0 : -938.477553 3391.671983 SPHERE CHARGE L= 1 : 0.000733 0.000343 SPHERE CHARGE L= 2 : 0.000014 -0.000089 SPHERE CHARGE L= 3 : 0.000256 -0.000218 SPHERE CHARGE L= 4 : 0.000075 0.000062 SPHERE CHARGE L= 4 : 0.000015 0.000014 SPHERE CHARGE L= 5 : 0.000009 0.000013 SPHERE CHARGE L= 5 : 0.000037 0.000053 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000007 0.000011 SPHERE CHARGE TOTAL= -938.476407 SPHERE= 5 Li L= 0 : -4.063554 5.379199 SPHERE CHARGE L= 1 : 0.000211 -0.000595 SPHERE CHARGE L= 2 : 0.000213 -0.000461 SPHERE CHARGE L= 3 : 0.000935 -0.001836 SPHERE CHARGE L= 4 : 0.000093 -0.000167 SPHERE CHARGE L= 4 : 0.000223 -0.000400 SPHERE CHARGE L= 5 : 0.000016 0.000023 SPHERE CHARGE L= 5 : 0.000017 -0.000009 SPHERE CHARGE L= 6 : 0.000015 0.000040 SPHERE CHARGE L= 6 : 0.000005 0.000003 SPHERE CHARGE TOTAL= -4.061826 SPHERE= 6 Li L= 0 : -4.063554 5.379199 SPHERE CHARGE L= 1 : 0.000211 -0.000595 SPHERE CHARGE L= 2 : 0.000213 -0.000461 SPHERE CHARGE L= 3 : 0.000935 -0.001836 SPHERE CHARGE L= 4 : 0.000093 -0.000167 SPHERE CHARGE L= 4 : 0.000223 -0.000400 SPHERE CHARGE L= 5 : 0.000016 0.000023 SPHERE CHARGE L= 5 : 0.000017 -0.000009 SPHERE CHARGE L= 6 : 0.000015 0.000040 SPHERE CHARGE L= 6 : 0.000005 0.000003 SPHERE CHARGE TOTAL= -4.061826 PLANE WAVE CONTRIBUTION TOTAL= -0.193875 2. CONSTANT TERMS (H) SPHERE 1 Fe = -13.598562 SPHERE 2 As = -35.572674 SPHERE 3 Li = -1.229384 -------------------------------------------------------------------------------- TOTAL VALUE = -2987.382962 (H) :DEN : DENSITY INTEGRALS = -5974.765923 :DEN : DENSITY INTEGRALS = -5974.765923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54211 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -0.67547 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.9 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.7 59. PERCENT TIME XCPOT INTERST : 0.9 31. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.1 3. PERCENT