-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 204 NOT EQUIV ATOM Fe1 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: 0.500 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: 0.000 0.500 0.250 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM As1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.640 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.000 0.360 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Sr1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 1 MB iff1-3,faciff 60 60 180 2.00000000000000 allocation of cfft,cfft1,ust,fft: 62 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 SPHERE MM = 0.260004808 0.000000000 L= 2 M= 0 SPHERE MM = 0.070959272 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.659542837 L= 4 M= 0 SPHERE MM = 0.410114541 0.000000000 L= 4 M= 4 SPHERE MM = 0.161750466 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.004012696 L= 6 M= 0 SPHERE MM = -0.309405557 0.000000000 L= 6 M= 4 SPHERE MM = 0.810687205 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.659542837 L= 4 M=-4 SPHERE MM = 0.161750466 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.004012696 L= 6 M=-4 SPHERE MM = 0.810687205 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.500 0.250 L= 0 M= 0 SPHERE MM = 0.616701338 0.000000000 L= 1 M= 0 SPHERE MM = -0.050256604 0.000000000 L= 2 M= 0 SPHERE MM = 0.014859956 0.000000000 L= 3 M= 0 SPHERE MM = 0.135341259 0.000000000 L= 4 M= 0 SPHERE MM = 0.130934842 0.000000000 L= 4 M= 4 SPHERE MM = -0.062325272 0.000000000 L= 5 M= 0 SPHERE MM = 0.022021347 0.000000000 L= 5 M= 4 SPHERE MM = -0.084738139 0.000000000 L= 6 M= 0 SPHERE MM = -0.043975862 0.000000000 L= 6 M= 4 SPHERE MM = -0.054422202 0.000000000 L= 4 M=-4 SPHERE MM = -0.062325272 0.000000000 L= 5 M=-4 SPHERE MM = -0.084738139 0.000000000 L= 6 M=-4 SPHERE MM = -0.054422202 0.000000000 ATOM= 3 Sr1 Z=38.00 LM= 6 POSITION= 0.000 0.000 0.640 L= 0 M= 0 SPHERE MM = 0.607441713 0.000000000 L= 2 M= 0 SPHERE MM = 0.001794302 0.000000000 L= 4 M= 0 SPHERE MM = 0.134614263 0.000000000 L= 4 M= 4 SPHERE MM = 0.109171590 0.000000000 L= 6 M= 0 SPHERE MM = -0.141378350 0.000000000 L= 6 M= 4 SPHERE MM = 0.169976173 0.000000000 L= 4 M=-4 SPHERE MM = 0.109171590 0.000000000 L= 6 M=-4 SPHERE MM = 0.169976173 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.739797134 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.079869861 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.648987048 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.416412736 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.137565774 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.006074676 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.303822437 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.799847102 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.648987048 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.137565774 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.006074676 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.799847102 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.000 0.640 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.043875276 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.048675388 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015742042 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.137942088 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.129870458 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.061744486 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.021839472 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.082547338 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.043550027 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.054290311 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.061744486 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.082547338 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.054290311 0.000000000 ATOM= 3 Sr1 Z=38.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.778692128 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000143765 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.131173023 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.106387683 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.139693557 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.169089293 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.106387683 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.169089293 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.999801943 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.008910589 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010555789 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.006298195 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.024184691 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.002061980 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005583121 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010840103 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010555789 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.024184691 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.002061980 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010840103 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.000 0.640 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.660576614 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001581216 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000882086 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.002600829 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001064384 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000580786 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000181875 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.002190801 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000425835 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000131890 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000580786 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.002190801 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000131890 0.000000000 ATOM= 3 Sr1 Z=38.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.386133841 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001650537 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003441240 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.002783907 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001684793 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000886880 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.002783907 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000886880 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 =29.98876 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46581E+00 :EFG001: EFG = 1.46205 *10**21 V / m**2 V20 TOT/SRF= 1.26618 -0.02697 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 -0.73103 0.00000 0.00000 -0.73103 0.00000 0.00000 0.00000 -0.73103 0.00000 0.00000 -0.73103 0.00000 0.00000 0.00000 1.46205 0.00000 0.00000 1.46205 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 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.50181 *10**21 V / m**2 V20 TOT/SRF= 0.43458 -0.00530 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 -0.25091 0.00000 0.00000 -0.25091 0.00000 0.00000 0.00000 -0.25091 0.00000 0.00000 -0.25091 0.00000 0.00000 0.00000 0.50181 0.00000 0.00000 0.50181 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: 87.5999984741211 1.007133324307968E-004 nuc: 2 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28066E+00 :EFG003: EFG = -2.63035 *10**21 V / m**2 V20 TOT/SRF= -2.27795 -0.04157 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 1.31518 0.00000 0.00000 1.31518 0.00000 0.00000 0.00000 1.31518 0.00000 0.00000 1.31518 0.00000 0.00000 0.00000 -2.63035 0.00000 0.00000 -2.63035 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 -0.66473 -0.67112 0.00639 4 -0.67485 -0.67878 0.00394 6 -0.69074 -0.69083 0.00009 8 -0.70523 -0.70198 -0.00326 10 -0.71187 -0.70716 -0.00471 12 -0.70782 -0.70399 -0.00383 14 -0.69479 -0.69393 -0.00086 16 -0.67853 -0.68157 0.00304 18 -0.66641 -0.67240 0.00599 20 -0.66370 -0.67034 0.00664 22 -0.67154 -0.67628 0.00474 24 -0.68660 -0.68768 0.00108 26 -0.70214 -0.69958 -0.00256 28 -0.71118 -0.70662 -0.00456 30 -0.70982 -0.70555 -0.00426 32 -0.69863 -0.69687 -0.00176 34 -0.68249 -0.68457 0.00208 36 -0.66870 -0.67413 0.00543 38 -0.64155 -0.64909 0.00754 40 -0.65919 -0.66573 0.00654 42 -0.71024 -0.70991 -0.00033 44 -0.77126 -0.76435 -0.00691 46 -0.81173 -0.80422 -0.00750 48 -0.81656 -0.80922 -0.00734 50 -0.78415 -0.77667 -0.00747 52 -0.72597 -0.72346 -0.00250 54 -0.66922 -0.67467 0.00546 56 -0.64263 -0.65015 0.00752 58 -0.65140 -0.65856 0.00716 60 -0.69516 -0.69704 0.00188 62 -0.75699 -0.75110 -0.00590 64 -0.80461 -0.79695 -0.00765 66 -0.81901 -0.81176 -0.00724 68 -0.79535 -0.78767 -0.00768 70 -0.74174 -0.73733 -0.00441 72 -0.68132 -0.68520 0.00387 74 -0.64590 -0.65333 0.00744 76 -0.63745 -0.63422 -0.00323 78 -0.68262 -0.68648 0.00387 80 -0.77750 -0.77593 -0.00156 82 -0.86462 -0.86629 0.00166 84 -0.90419 -0.91075 0.00656 86 -0.87999 -0.88334 0.00335 88 -0.80211 -0.80028 -0.00182 90 -0.70344 -0.70640 0.00296 92 -0.64329 -0.64266 -0.00063 94 -0.63428 -0.62912 -0.00516 96 -0.66550 -0.66901 0.00351 98 -0.75214 -0.75171 -0.00043 100 -0.84621 -0.84625 0.00004 102 -0.90005 -0.90602 0.00597 104 -0.89191 -0.89676 0.00485 106 -0.82521 -0.82399 -0.00122 108 -0.72704 -0.72832 0.00128 110 -0.65246 -0.65432 0.00186 112 -0.64023 -0.62874 -0.01149 114 -0.65871 -0.65720 -0.00150 116 -0.73555 -0.73598 0.00043 118 -0.83994 -0.83867 -0.00127 120 -0.91321 -0.91728 0.00407 122 -0.92231 -0.92731 0.00499 124 -0.86275 -0.86268 -0.00007 126 -0.76200 -0.76100 -0.00100 128 -0.67179 -0.67279 0.00099 130 -0.64114 -0.63055 -0.01059 132 -0.64970 -0.64486 -0.00484 134 -0.71084 -0.71257 0.00173 136 -0.81511 -0.81315 -0.00196 138 -0.89994 -0.90275 0.00281 140 -0.92695 -0.93243 0.00548 142 -0.88294 -0.88431 0.00137 144 -0.78887 -0.78698 -0.00189 146 -0.68927 -0.69136 0.00209 148 -0.64410 -0.63594 -0.00816 150 -0.67307 -0.67906 0.00600 152 -0.71434 -0.71767 0.00334 154 -0.78174 -0.78023 -0.00151 156 -0.84341 -0.84001 -0.00339 158 -0.87258 -0.86844 -0.00414 160 -0.85463 -0.85099 -0.00364 162 -0.79891 -0.79664 -0.00227 164 -0.72984 -0.73195 0.00211 166 -0.67974 -0.68542 0.00568 168 -0.66904 -0.67519 0.00615 170 -0.70059 -0.70496 0.00437 172 -0.76413 -0.76366 -0.00047 174 -0.83013 -0.82701 -0.00312 176 -0.86949 -0.86545 -0.00405 178 -0.86343 -0.85956 -0.00387 180 -0.81517 -0.81239 -0.00277 182 -0.74663 -0.74742 0.00079 184 -0.68897 -0.69412 0.00515 186 -0.76496 -0.76406 -0.00091 188 -0.76608 -0.76550 -0.00058 190 -0.76701 -0.76755 0.00054 192 -0.76684 -0.76697 0.00013 194 -0.76548 -0.76468 -0.00081 196 -0.76516 -0.76429 -0.00088 198 -0.76660 -0.76642 -0.00019 200 -0.76704 -0.76770 0.00066 202 -0.76645 -0.76611 -0.00033 204 -0.76505 -0.76416 -0.00089 206 -0.76567 -0.76493 -0.00075 208 -0.76692 -0.76720 0.00028 210 -0.76697 -0.76740 0.00042 212 -0.76588 -0.76520 -0.00067 214 -0.76499 -0.76408 -0.00090 216 -0.76627 -0.76580 -0.00047 218 -0.76703 -0.76765 0.00062 220 -0.76673 -0.76670 -0.00003 222 -0.76531 -0.76446 -0.00085 224 -0.86682 -0.86285 -0.00397 226 -0.82283 -0.81987 -0.00296 228 -0.75533 -0.75547 0.00014 230 -0.69449 -0.69929 0.00479 232 -0.66804 -0.67422 0.00618 234 -0.68404 -0.68949 0.00545 236 -0.73811 -0.73956 0.00145 238 -0.80718 -0.80463 -0.00255 240 -0.85936 -0.85559 -0.00376 242 -0.87142 -0.86731 -0.00411 244 -0.83700 -0.83374 -0.00326 246 -0.77296 -0.77194 -0.00102 248 -0.70722 -0.71110 0.00388 250 -0.67072 -0.67681 0.00609 252 -0.67607 -0.68194 0.00586 254 -0.72190 -0.72464 0.00274 256 -0.79041 -0.78849 -0.00193 258 -0.84930 -0.84578 -0.00352 260 -0.92753 -0.93307 0.00554 262 -0.89188 -0.89398 0.00211 264 -0.80212 -0.80009 -0.00203 266 -0.69959 -0.70166 0.00207 268 -0.64652 -0.63997 -0.00656 270 -0.64233 -0.63280 -0.00954 272 -0.67998 -0.68172 0.00173 274 -0.77546 -0.77392 -0.00154 276 -0.87321 -0.87385 0.00064 278 -0.92520 -0.93050 0.00530 280 -0.90707 -0.91055 0.00348 282 -0.82774 -0.82605 -0.00169 284 -0.72289 -0.72403 0.00115 286 -0.65373 -0.65061 -0.00312 288 -0.64045 -0.62919 -0.01126 290 -0.66471 -0.66460 -0.00011 292 -0.74864 -0.74833 -0.00032 294 -0.85163 -0.85092 -0.00071 296 -0.91831 -0.92289 0.00458 298 -0.89647 -0.90194 0.00547 300 -0.83600 -0.83535 -0.00065 302 -0.73948 -0.73987 0.00039 304 -0.65847 -0.66130 0.00283 306 -0.63353 -0.62784 -0.00569 308 -0.64742 -0.64810 0.00068 310 -0.71497 -0.71714 0.00217 312 -0.81388 -0.81227 -0.00162 314 -0.88640 -0.89054 0.00414 316 -0.90263 -0.90897 0.00634 318 -0.85577 -0.85660 0.00083 320 -0.76485 -0.76376 -0.00110 322 -0.67356 -0.67742 0.00386 324 -0.63557 -0.63125 -0.00432 326 -0.64000 -0.63803 -0.00197 328 -0.69261 -0.69616 0.00355 330 -0.78995 -0.78814 -0.00181 332 -0.87272 -0.87523 0.00251 334 -0.81931 -0.81208 -0.00723 336 -0.80023 -0.79254 -0.00769 338 -0.74946 -0.74425 -0.00521 340 -0.68805 -0.69097 0.00292 342 -0.64836 -0.65570 0.00733 344 -0.64399 -0.65148 0.00750 346 -0.67503 -0.67975 0.00472 348 -0.73388 -0.73038 -0.00350 350 -0.78998 -0.78236 -0.00762 352 -0.81809 -0.81080 -0.00728 354 -0.80845 -0.80086 -0.00759 356 -0.76428 -0.75781 -0.00646 358 -0.70258 -0.70337 0.00079 360 -0.65501 -0.66191 0.00690 362 -0.64182 -0.64935 0.00753 364 -0.66393 -0.66999 0.00606 366 -0.71806 -0.71662 -0.00144 368 -0.77790 -0.77065 -0.00724 370 -0.81444 -0.80702 -0.00742 372 -0.71058 -0.70615 -0.00443 374 -0.70043 -0.69826 -0.00217 376 -0.68453 -0.68612 0.00158 378 -0.67005 -0.67516 0.00510 380 -0.66345 -0.67015 0.00670 382 -0.66748 -0.67321 0.00573 384 -0.68049 -0.68305 0.00256 386 -0.69674 -0.69542 -0.00132 388 -0.70889 -0.70483 -0.00406 390 -0.71161 -0.70696 -0.00465 392 -0.70375 -0.70082 -0.00292 394 -0.68868 -0.68926 0.00059 396 -0.67314 -0.67749 0.00435 398 -0.66413 -0.67067 0.00654 400 -0.66549 -0.67170 0.00621 402 -0.67665 -0.68015 0.00350 404 -0.69279 -0.69239 -0.00039 406 -0.70659 -0.70304 -0.00356 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.41099E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.41099E-02 0.11486E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.84601 -0.84621 0.00021 4 -0.84602 -0.84619 0.00018 6 -0.84602 -0.84618 0.00017 8 -0.84601 -0.84620 0.00019 10 -0.84601 -0.84622 0.00021 12 -0.84601 -0.84621 0.00020 14 -0.84602 -0.84619 0.00017 16 -0.84602 -0.84619 0.00017 18 -0.84601 -0.84621 0.00020 20 -0.84601 -0.84622 0.00021 22 -0.84601 -0.84620 0.00019 24 -0.84602 -0.84618 0.00016 26 -0.84602 -0.84620 0.00018 28 -0.84601 -0.84622 0.00021 30 -0.84601 -0.84621 0.00020 32 -0.84602 -0.84619 0.00017 34 -0.84602 -0.84619 0.00017 36 -0.84601 -0.84621 0.00019 38 -0.84667 -0.84690 0.00023 40 -0.84674 -0.84665 -0.00009 42 -0.84683 -0.84629 -0.00054 44 -0.84681 -0.84639 -0.00042 46 -0.84670 -0.84679 0.00009 48 -0.84668 -0.84686 0.00018 50 -0.84678 -0.84649 -0.00029 52 -0.84684 -0.84626 -0.00058 54 -0.84677 -0.84654 -0.00023 56 -0.84667 -0.84688 0.00021 58 -0.84671 -0.84675 0.00004 60 -0.84682 -0.84635 -0.00047 62 -0.84683 -0.84632 -0.00051 64 -0.84672 -0.84670 -0.00002 66 -0.84667 -0.84689 0.00023 68 -0.84675 -0.84659 -0.00016 70 -0.84684 -0.84627 -0.00057 72 -0.84679 -0.84644 -0.00036 74 -0.84669 -0.84683 0.00014 76 -0.84612 -0.84688 0.00076 78 -0.84613 -0.84577 -0.00037 80 -0.84614 -0.84530 -0.00084 82 -0.84613 -0.84621 0.00009 84 -0.84611 -0.84707 0.00095 86 -0.84612 -0.84651 0.00039 88 -0.84614 -0.84542 -0.00071 90 -0.84613 -0.84552 -0.00062 92 -0.84612 -0.84665 0.00053 94 -0.84612 -0.84703 0.00091 96 -0.84613 -0.84606 -0.00007 98 -0.84614 -0.84527 -0.00087 100 -0.84613 -0.84591 -0.00022 102 -0.84612 -0.84697 0.00085 104 -0.84612 -0.84677 0.00065 106 -0.84613 -0.84563 -0.00050 108 -0.84614 -0.84535 -0.00079 110 -0.84612 -0.84636 0.00024 112 -0.84645 -0.84676 0.00031 114 -0.84559 -0.84572 0.00014 116 -0.84435 -0.84425 -0.00010 118 -0.84470 -0.84466 -0.00004 120 -0.84608 -0.84631 0.00023 122 -0.84631 -0.84659 0.00028 124 -0.84503 -0.84506 0.00003 126 -0.84425 -0.84413 -0.00012 128 -0.84521 -0.84528 0.00006 130 -0.84639 -0.84668 0.00029 132 -0.84593 -0.84613 0.00020 134 -0.84456 -0.84449 -0.00006 136 -0.84444 -0.84435 -0.00008 138 -0.84576 -0.84593 0.00017 140 -0.84644 -0.84674 0.00030 142 -0.84540 -0.84550 0.00010 144 -0.84428 -0.84417 -0.00011 146 -0.84486 -0.84485 0.00000 148 -0.84621 -0.84647 0.00026 150 -0.85333 -0.85260 -0.00073 152 -0.84856 -0.84874 0.00018 154 -0.84656 -0.84712 0.00056 156 -0.85047 -0.85029 -0.00018 158 -0.85414 -0.85325 -0.00089 160 -0.85175 -0.85133 -0.00042 162 -0.84710 -0.84756 0.00046 164 -0.84751 -0.84789 0.00038 166 -0.85234 -0.85180 -0.00054 168 -0.85397 -0.85312 -0.00085 170 -0.84981 -0.84976 -0.00005 172 -0.84645 -0.84703 0.00058 174 -0.84917 -0.84924 0.00007 176 -0.85370 -0.85290 -0.00080 178 -0.85287 -0.85223 -0.00064 180 -0.84800 -0.84829 0.00029 182 -0.84678 -0.84730 0.00052 184 -0.85112 -0.85082 -0.00030 186 -0.87671 -0.87682 0.00011 188 -0.86967 -0.86987 0.00020 190 -0.85999 -0.85998 -0.00001 192 -0.86268 -0.86277 0.00009 194 -0.87367 -0.87383 0.00017 196 -0.87557 -0.87570 0.00013 198 -0.86528 -0.86543 0.00015 200 -0.85927 -0.85923 -0.00004 202 -0.86672 -0.86689 0.00018 204 -0.87620 -0.87632 0.00012 206 -0.87245 -0.87263 0.00018 208 -0.86159 -0.86165 0.00006 210 -0.86069 -0.86071 0.00002 212 -0.87110 -0.87130 0.00019 214 -0.87658 -0.87670 0.00011 216 -0.86819 -0.86839 0.00019 218 -0.85951 -0.85948 -0.00003 220 -0.86392 -0.86404 0.00013 222 -0.87472 -0.87487 0.00015 224 -0.90803 -0.90847 0.00044 226 -0.88962 -0.88945 -0.00018 228 -0.88222 -0.88143 -0.00079 230 -0.89688 -0.89707 0.00019 232 -0.91123 -0.91168 0.00045 234 -0.90185 -0.90219 0.00034 236 -0.88419 -0.88359 -0.00060 238 -0.88571 -0.88524 -0.00047 240 -0.90415 -0.90454 0.00039 242 -0.91057 -0.91102 0.00045 244 -0.89436 -0.89445 0.00009 246 -0.88182 -0.88099 -0.00083 248 -0.89192 -0.89188 -0.00004 250 -0.90949 -0.90994 0.00045 252 -0.90623 -0.90665 0.00042 254 -0.88753 -0.88721 -0.00033 256 -0.88302 -0.88231 -0.00071 258 -0.89940 -0.89968 0.00028 260 -0.93414 -0.93381 -0.00033 262 -0.92118 -0.92112 -0.00006 264 -0.90302 -0.90309 0.00007 266 -0.90809 -0.90818 0.00009 268 -0.92856 -0.92835 -0.00021 270 -0.93205 -0.93177 -0.00028 272 -0.91297 -0.91303 0.00006 274 -0.90166 -0.90172 0.00006 276 -0.91566 -0.91569 0.00003 278 -0.93320 -0.93289 -0.00031 280 -0.92632 -0.92616 -0.00016 282 -0.90604 -0.90613 0.00009 284 -0.90434 -0.90442 0.00008 286 -0.92384 -0.92373 -0.00011 288 -0.93390 -0.93358 -0.00032 290 -0.91843 -0.91842 -0.00001 292 -0.90212 -0.90218 0.00006 294 -0.91042 -0.91050 0.00008 296 -0.93049 -0.93024 -0.00025 298 -0.92183 -0.92126 -0.00057 300 -0.90926 -0.90973 0.00047 302 -0.90397 -0.90488 0.00090 304 -0.91431 -0.91436 0.00005 306 -0.92394 -0.92321 -0.00074 308 -0.91769 -0.91746 -0.00023 310 -0.90539 -0.90618 0.00079 312 -0.90648 -0.90718 0.00070 314 -0.91924 -0.91888 -0.00036 316 -0.92351 -0.92281 -0.00070 318 -0.91257 -0.91277 0.00019 320 -0.90368 -0.90461 0.00093 322 -0.91087 -0.91121 0.00034 324 -0.92280 -0.92215 -0.00064 326 -0.92063 -0.92016 -0.00047 328 -0.90779 -0.90838 0.00059 330 -0.90455 -0.90541 0.00086 332 -0.91603 -0.91594 -0.00009 334 -0.88933 -0.88882 -0.00051 336 -0.88703 -0.88688 -0.00016 338 -0.88376 -0.88411 0.00035 340 -0.88469 -0.88489 0.00020 342 -0.88834 -0.88799 -0.00036 344 -0.88896 -0.88851 -0.00045 346 -0.88557 -0.88563 0.00007 348 -0.88352 -0.88390 0.00038 350 -0.88605 -0.88604 -0.00001 352 -0.88917 -0.88868 -0.00049 354 -0.88795 -0.88765 -0.00030 356 -0.88432 -0.88458 0.00026 358 -0.88400 -0.88431 0.00031 360 -0.88751 -0.88728 -0.00023 362 -0.88929 -0.88879 -0.00050 364 -0.88654 -0.88646 -0.00008 366 -0.88360 -0.88397 0.00037 368 -0.88511 -0.88525 0.00014 370 -0.88869 -0.88827 -0.00041 372 -0.85691 -0.85691 0.00001 374 -0.85673 -0.85677 0.00004 376 -0.85666 -0.85671 0.00006 378 -0.85680 -0.85683 0.00003 380 -0.85694 -0.85694 0.00000 382 -0.85685 -0.85687 0.00002 384 -0.85668 -0.85673 0.00005 386 -0.85669 -0.85674 0.00005 388 -0.85687 -0.85688 0.00001 390 -0.85693 -0.85693 0.00000 392 -0.85678 -0.85681 0.00003 394 -0.85665 -0.85671 0.00006 396 -0.85675 -0.85679 0.00004 398 -0.85692 -0.85692 0.00000 400 -0.85689 -0.85690 0.00001 402 -0.85671 -0.85676 0.00005 404 -0.85666 -0.85672 0.00005 406 -0.85682 -0.85685 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.40599E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.120 and MAX DIFF: 0.40599E-03 0.96660E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.56198 -0.56258 0.00060 4 -0.56198 -0.56249 0.00052 6 -0.56197 -0.56245 0.00048 8 -0.56198 -0.56253 0.00055 10 -0.56198 -0.56260 0.00062 12 -0.56198 -0.56255 0.00057 14 -0.56197 -0.56246 0.00049 16 -0.56198 -0.56247 0.00050 18 -0.56198 -0.56257 0.00058 20 -0.56198 -0.56260 0.00061 22 -0.56198 -0.56252 0.00054 24 -0.56197 -0.56245 0.00048 26 -0.56198 -0.56250 0.00053 28 -0.56198 -0.56259 0.00061 30 -0.56198 -0.56258 0.00059 32 -0.56198 -0.56248 0.00051 34 -0.56197 -0.56246 0.00048 36 -0.56198 -0.56254 0.00056 38 -0.56084 -0.56097 0.00013 40 -0.56027 -0.55978 -0.00049 42 -0.55922 -0.55808 -0.00115 44 -0.55954 -0.55856 -0.00099 46 -0.56062 -0.56046 -0.00016 48 -0.56076 -0.56078 0.00002 50 -0.55983 -0.55901 -0.00082 52 -0.55913 -0.55795 -0.00118 54 -0.55998 -0.55927 -0.00072 56 -0.56081 -0.56089 0.00008 58 -0.56052 -0.56025 -0.00026 60 -0.55942 -0.55836 -0.00105 62 -0.55931 -0.55820 -0.00111 64 -0.56040 -0.56002 -0.00038 66 -0.56084 -0.56095 0.00012 68 -0.56013 -0.55952 -0.00061 70 -0.55916 -0.55799 -0.00117 72 -0.55968 -0.55877 -0.00091 74 -0.56070 -0.56064 -0.00006 76 -0.55942 -0.56021 0.00078 78 -0.55417 -0.55415 -0.00002 80 -0.55183 -0.55160 -0.00023 82 -0.55642 -0.55658 0.00016 84 -0.56012 -0.56123 0.00111 86 -0.55785 -0.55821 0.00036 88 -0.55245 -0.55229 -0.00016 90 -0.55293 -0.55281 -0.00012 92 -0.55847 -0.55895 0.00049 94 -0.55998 -0.56102 0.00104 96 -0.55566 -0.55574 0.00009 98 -0.55170 -0.55146 -0.00024 100 -0.55490 -0.55493 0.00003 102 -0.55975 -0.56067 0.00092 104 -0.55899 -0.55963 0.00063 106 -0.55351 -0.55344 -0.00007 108 -0.55208 -0.55188 -0.00020 110 -0.55716 -0.55741 0.00025 112 -0.56227 -0.56272 0.00045 114 -0.55819 -0.55791 -0.00028 116 -0.55060 -0.55108 0.00048 118 -0.55255 -0.55301 0.00046 120 -0.56091 -0.56065 -0.00026 122 -0.56185 -0.56194 0.00009 124 -0.55463 -0.55484 0.00021 126 -0.55013 -0.55056 0.00043 128 -0.55582 -0.55585 0.00004 130 -0.56210 -0.56237 0.00027 132 -0.56017 -0.55982 -0.00035 134 -0.55173 -0.55223 0.00050 136 -0.55108 -0.55158 0.00051 138 -0.55926 -0.55890 -0.00036 140 -0.56223 -0.56263 0.00040 142 -0.55703 -0.55689 -0.00014 144 -0.55028 -0.55073 0.00045 146 -0.55353 -0.55388 0.00036 148 -0.56147 -0.56137 -0.00010 150 -0.56301 -0.56225 -0.00076 152 -0.55995 -0.55903 -0.00092 154 -0.55665 -0.55767 0.00102 156 -0.56238 -0.56032 -0.00206 158 -0.56223 -0.56279 0.00056 160 -0.56323 -0.56119 -0.00205 162 -0.55756 -0.55803 0.00047 164 -0.55825 -0.55831 0.00006 166 -0.56333 -0.56158 -0.00175 168 -0.56243 -0.56268 0.00025 170 -0.56167 -0.55987 -0.00180 172 -0.55646 -0.55759 0.00114 174 -0.56084 -0.55944 -0.00140 176 -0.56271 -0.56250 -0.00022 178 -0.56324 -0.56194 -0.00130 180 -0.55906 -0.55865 -0.00042 182 -0.55702 -0.55782 0.00080 184 -0.56291 -0.56076 -0.00215 186 -0.55890 -0.56240 0.00350 188 -0.56328 -0.56243 -0.00085 190 -0.56141 -0.56247 0.00106 192 -0.56262 -0.56246 -0.00016 194 -0.56150 -0.56241 0.00091 196 -0.56001 -0.56241 0.00240 198 -0.56334 -0.56245 -0.00090 200 -0.56103 -0.56247 0.00145 202 -0.56352 -0.56244 -0.00107 204 -0.55942 -0.56240 0.00298 206 -0.56223 -0.56242 0.00019 208 -0.56218 -0.56246 0.00028 210 -0.56177 -0.56247 0.00070 212 -0.56284 -0.56242 -0.00042 214 -0.55903 -0.56240 0.00337 216 -0.56350 -0.56244 -0.00107 218 -0.56116 -0.56247 0.00131 220 -0.56303 -0.56245 -0.00057 222 -0.56073 -0.56241 0.00168 224 -0.56301 -0.56225 -0.00076 226 -0.55995 -0.55903 -0.00092 228 -0.55665 -0.55767 0.00102 230 -0.56238 -0.56032 -0.00206 232 -0.56223 -0.56279 0.00056 234 -0.56323 -0.56119 -0.00205 236 -0.55756 -0.55803 0.00047 238 -0.55825 -0.55831 0.00006 240 -0.56333 -0.56158 -0.00175 242 -0.56243 -0.56268 0.00025 244 -0.56167 -0.55987 -0.00180 246 -0.55646 -0.55759 0.00114 248 -0.56084 -0.55944 -0.00140 250 -0.56271 -0.56250 -0.00022 252 -0.56324 -0.56194 -0.00130 254 -0.55906 -0.55865 -0.00042 256 -0.55702 -0.55782 0.00080 258 -0.56291 -0.56076 -0.00215 260 -0.56227 -0.56272 0.00045 262 -0.55819 -0.55791 -0.00028 264 -0.55060 -0.55108 0.00048 266 -0.55255 -0.55301 0.00046 268 -0.56091 -0.56065 -0.00026 270 -0.56185 -0.56194 0.00009 272 -0.55463 -0.55484 0.00021 274 -0.55013 -0.55056 0.00043 276 -0.55582 -0.55585 0.00004 278 -0.56210 -0.56237 0.00027 280 -0.56017 -0.55982 -0.00035 282 -0.55173 -0.55223 0.00050 284 -0.55108 -0.55158 0.00051 286 -0.55926 -0.55890 -0.00036 288 -0.56223 -0.56263 0.00040 290 -0.55703 -0.55689 -0.00014 292 -0.55028 -0.55073 0.00045 294 -0.55353 -0.55388 0.00036 296 -0.56147 -0.56137 -0.00010 298 -0.55942 -0.56021 0.00078 300 -0.55417 -0.55415 -0.00002 302 -0.55183 -0.55160 -0.00023 304 -0.55642 -0.55658 0.00016 306 -0.56012 -0.56123 0.00111 308 -0.55785 -0.55821 0.00036 310 -0.55245 -0.55229 -0.00016 312 -0.55293 -0.55281 -0.00012 314 -0.55847 -0.55895 0.00049 316 -0.55998 -0.56102 0.00104 318 -0.55566 -0.55574 0.00009 320 -0.55170 -0.55146 -0.00024 322 -0.55490 -0.55493 0.00003 324 -0.55975 -0.56067 0.00092 326 -0.55899 -0.55963 0.00063 328 -0.55351 -0.55344 -0.00007 330 -0.55208 -0.55188 -0.00020 332 -0.55716 -0.55741 0.00025 334 -0.56084 -0.56097 0.00013 336 -0.56027 -0.55978 -0.00049 338 -0.55922 -0.55808 -0.00115 340 -0.55954 -0.55856 -0.00099 342 -0.56062 -0.56046 -0.00016 344 -0.56076 -0.56078 0.00002 346 -0.55983 -0.55901 -0.00082 348 -0.55913 -0.55795 -0.00118 350 -0.55998 -0.55927 -0.00072 352 -0.56081 -0.56089 0.00008 354 -0.56052 -0.56025 -0.00026 356 -0.55942 -0.55836 -0.00105 358 -0.55931 -0.55820 -0.00111 360 -0.56040 -0.56002 -0.00038 362 -0.56084 -0.56095 0.00012 364 -0.56013 -0.55952 -0.00061 366 -0.55916 -0.55799 -0.00117 368 -0.55968 -0.55877 -0.00091 370 -0.56070 -0.56064 -0.00006 372 -0.56198 -0.56258 0.00060 374 -0.56198 -0.56249 0.00052 376 -0.56197 -0.56245 0.00048 378 -0.56198 -0.56253 0.00055 380 -0.56198 -0.56260 0.00062 382 -0.56198 -0.56255 0.00057 384 -0.56197 -0.56246 0.00049 386 -0.56198 -0.56247 0.00050 388 -0.56198 -0.56257 0.00058 390 -0.56198 -0.56260 0.00061 392 -0.56198 -0.56252 0.00054 394 -0.56197 -0.56245 0.00048 396 -0.56198 -0.56250 0.00053 398 -0.56198 -0.56259 0.00061 400 -0.56198 -0.56258 0.00059 402 -0.56198 -0.56248 0.00051 404 -0.56197 -0.56246 0.00048 406 -0.56198 -0.56254 0.00056 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.95468E-03 ATOM 3 LARGEST SIGMA AT R(780)= 2.468 and MAX DIFF: 0.98303E-03 0.35019E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.72932E+00 0.00000E+00 -0.72932E+00 0.00000E+00 0 0 1 -0.41426E-16 -0.45097E-17 -0.41426E-16 -0.45097E-17 0 0 2 0.33487E-01 0.10864E-16 0.33487E-01 0.10864E-16 0 0 3 -0.26360E-16 -0.15028E-16 -0.26360E-16 -0.15028E-16 0 0 4 -0.67122E-02 -0.14618E-16 -0.67122E-02 -0.14618E-16 0 0 5 -0.29652E-16 -0.55265E-17 -0.29652E-16 -0.55265E-17 0 0 6 -0.10330E-01 0.27358E-16 -0.10330E-01 0.27358E-16 0 0 7 -0.21941E-16 -0.62156E-17 -0.21941E-16 -0.62156E-17 0 0 8 0.36404E-02 0.81821E-18 0.36404E-02 0.81821E-18 0 0 9 -0.17667E-16 0.19458E-16 -0.17667E-16 0.19458E-16 0 0 10 -0.19955E-02 -0.19872E-16 -0.19955E-02 -0.19872E-16 0 0 11 -0.29288E-17 0.11301E-16 -0.29288E-17 0.11301E-16 0 0 12 0.20195E-02 -0.58617E-17 0.20195E-02 -0.58617E-17 0 0 13 -0.58467E-17 0.67261E-17 -0.58467E-17 0.67261E-17 0 0 14 -0.12972E-02 0.10946E-16 -0.12972E-02 0.10946E-16 0 0 15 -0.37725E-17 -0.15827E-16 -0.37725E-17 -0.15827E-16 0 0 16 0.11019E-03 0.15550E-16 0.11019E-03 0.15550E-16 0 0 17 -0.78734E-17 0.84132E-17 -0.78734E-17 0.84132E-17 0 0 18 -0.63992E-03 0.25439E-17 -0.63992E-03 0.25439E-17 0 0 19 0.18860E-17 0.54067E-17 0.18860E-17 0.54067E-17 0 0 20 0.35646E-03 -0.14559E-16 0.35646E-03 -0.14559E-16 0 0 21 0.41097E-17 0.56984E-17 0.41097E-17 0.56984E-17 0 0 22 -0.54948E-03 -0.12992E-16 -0.54948E-03 -0.12992E-16 0 0 23 -0.59506E-17 -0.37865E-18 -0.59506E-17 -0.37865E-18 0 0 24 -0.26386E-04 0.90361E-17 -0.26386E-04 0.90361E-17 0 0 25 -0.48495E-17 -0.12379E-16 -0.48495E-17 -0.12379E-16 0 0 26 -0.66024E-04 0.92601E-17 -0.66024E-04 0.92601E-17 0 0 27 0.18284E-16 0.10051E-16 0.18284E-16 0.10051E-16 0 0 28 -0.43208E-04 0.10940E-16 -0.43208E-04 0.10940E-16 0 0 29 0.11887E-17 0.15724E-16 0.11887E-17 0.15724E-16 0 0 30 -0.13649E-03 -0.10094E-16 -0.13649E-03 -0.10094E-16 0 0 31 0.63293E-18 -0.19906E-17 0.63293E-18 -0.19906E-17 0 0 32 -0.71670E-04 -0.12876E-16 -0.71670E-04 -0.12876E-16 0 0 33 0.26303E-17 0.14297E-16 0.26303E-17 0.14297E-16 0 0 34 0.11508E-04 0.13335E-16 0.11508E-04 0.13335E-16 0 0 35 -0.15010E-16 -0.12696E-16 -0.15010E-16 -0.12696E-16 0 0 36 -0.16835E-05 0.00000E+00 -0.16835E-05 0.00000E+00 0 0 37 -0.23098E-17 0.21853E-17 -0.23098E-17 0.21853E-17 0 0 38 -0.70559E-04 -0.27000E-17 -0.70559E-04 -0.27000E-17 0 0 39 0.65471E-17 0.15608E-16 0.65471E-17 0.15608E-16 0 0 40 -0.93163E-05 -0.41122E-16 -0.93163E-05 -0.41122E-16 0 0 41 0.12444E-16 0.53514E-17 0.12444E-16 0.53514E-17 0 0 42 -0.64798E-05 -0.35558E-17 -0.64798E-05 -0.35558E-17 0 0 43 -0.15776E-17 0.16694E-17 -0.15776E-17 0.16694E-17 0 0 44 0.18903E-04 0.18791E-16 0.18903E-04 0.18791E-16 0 0 45 -0.16842E-16 -0.56142E-17 -0.16842E-16 -0.56142E-17 0 0 46 -0.41260E-04 0.23110E-16 -0.41260E-04 0.23110E-16 0 0 47 0.41284E-17 0.14558E-18 0.41284E-17 0.14558E-18 0 0 48 0.10808E-04 0.72673E-17 0.10808E-04 0.72673E-17 0 0 49 0.17940E-16 0.12843E-16 0.17940E-16 0.12843E-16 0 0 50 -0.11569E-04 -0.12908E-16 -0.11569E-04 -0.12908E-16 0 0 51 0.15400E-16 0.54229E-17 0.15400E-16 0.54229E-17 0 0 52 0.18765E-04 0.63392E-17 0.18765E-04 0.63392E-17 0 0 53 0.11630E-17 0.74295E-17 0.11630E-17 0.74295E-17 0 0 54 -0.25156E-04 0.27932E-16 -0.25156E-04 0.27932E-16 0 0 55 -0.18124E-16 -0.11451E-16 -0.18124E-16 -0.11451E-16 0 0 56 0.12594E-04 0.22895E-16 0.12594E-04 0.22895E-16 0 0 57 0.66137E-17 -0.67013E-17 0.66137E-17 -0.67013E-17 0 0 58 -0.98517E-05 -0.46170E-17 -0.98517E-05 -0.46170E-17 0 0 59 0.11427E-16 0.86569E-17 0.11427E-16 0.86569E-17 0 0 60 0.12724E-04 -0.52841E-16 0.12724E-04 -0.52841E-16 0 0 61 0.10416E-16 0.99859E-17 0.10416E-16 0.99859E-17 0 0 62 -0.13941E-04 -0.38820E-17 -0.13941E-04 -0.38820E-17 0 0 63 0.16726E-16 0.59722E-17 0.16726E-16 0.59722E-17 0 0 64 0.82771E-05 -0.22694E-18 0.82771E-05 -0.22694E-18 0 0 65 -0.82346E-17 -0.66168E-17 -0.82346E-17 -0.66168E-17 0 0 66 -0.59030E-05 -0.36990E-16 -0.59030E-05 -0.36990E-16 0 0 67 0.30620E-17 -0.26307E-17 0.30620E-17 -0.26307E-17 0 0 68 0.68543E-05 -0.97358E-17 0.68543E-05 -0.97358E-17 0 0 69 0.91900E-17 0.93482E-17 0.91900E-17 0.93482E-17 0 0 70 -0.68781E-05 -0.16455E-17 -0.68781E-05 -0.16455E-17 0 0 71 0.24507E-16 0.20223E-17 0.24507E-16 0.20223E-17 0 0 72 0.43303E-05 0.00000E+00 0.43303E-05 0.00000E+00 0 0 73 0.31472E-17 0.60393E-17 0.31472E-17 0.60393E-17 0 0 74 -0.29176E-05 -0.13050E-17 -0.29176E-05 -0.13050E-17 0 0 75 -0.22580E-16 -0.19173E-16 -0.22580E-16 -0.19173E-16 0 0 76 0.32100E-05 0.99163E-17 0.32100E-05 0.99163E-17 0 0 77 0.32887E-17 0.89894E-18 0.32887E-17 0.89894E-18 0 0 78 -0.31252E-05 0.22327E-16 -0.31252E-05 0.22327E-16 0 0 79 0.18592E-16 0.79709E-18 0.18592E-16 0.79709E-18 0 0 80 0.20028E-05 0.34859E-16 0.20028E-05 0.34859E-16 0 0 81 0.27570E-16 0.21795E-17 0.27570E-16 0.21795E-17 0 0 82 -0.12723E-05 -0.11461E-16 -0.12723E-05 -0.11461E-16 0 0 83 -0.48997E-17 0.45787E-17 -0.48997E-17 0.45787E-17 0 0 84 0.14467E-05 -0.46968E-17 0.14467E-05 -0.46968E-17 0 0 85 -0.24316E-16 0.86144E-18 -0.24316E-16 0.86144E-18 0 0 86 -0.15363E-05 0.13429E-16 -0.15363E-05 0.13429E-16 0 0 87 0.58055E-17 -0.14065E-16 0.58055E-17 -0.14065E-16 0 0 88 0.10931E-05 0.58159E-17 0.10931E-05 0.58159E-17 0 0 89 0.11862E-16 -0.76525E-18 0.11862E-16 -0.76525E-18 0 0 90 -0.75612E-06 -0.32625E-19 -0.75612E-06 -0.32625E-19 0 0 91 0.12347E-16 0.60005E-18 0.12347E-16 0.60005E-18 0 0 92 0.10931E-05 -0.64096E-17 0.10931E-05 -0.64096E-17 0 0 93 0.60086E-17 0.13525E-16 0.60086E-17 0.13525E-16 0 0 94 -0.15363E-05 -0.13708E-16 -0.15363E-05 -0.13708E-16 0 0 95 -0.23507E-16 -0.12720E-17 -0.23507E-16 -0.12720E-17 0 0 96 0.14467E-05 0.46255E-17 0.14467E-05 0.46255E-17 0 0 97 -0.47259E-17 -0.39349E-17 -0.47259E-17 -0.39349E-17 0 0 98 -0.12723E-05 0.11690E-16 -0.12723E-05 0.11690E-16 0 0 99 0.27570E-16 -0.21795E-17 0.27570E-16 -0.21795E-17 0 0100 0.20028E-05 -0.34863E-16 0.20028E-05 -0.34863E-16 0 0101 0.18261E-16 -0.25780E-17 0.18261E-16 -0.25780E-17 0 0102 -0.31252E-05 -0.23347E-16 -0.31252E-05 -0.23347E-16 0 0103 0.23012E-17 -0.13718E-17 0.23012E-17 -0.13718E-17 0 0104 0.32100E-05 -0.10800E-16 0.32100E-05 -0.10800E-16 0 0105 -0.22525E-16 0.19298E-16 -0.22525E-16 0.19298E-16 0 0106 -0.29176E-05 -0.21875E-18 -0.29176E-05 -0.21875E-18 0 0107 0.25105E-17 -0.46980E-17 0.25105E-17 -0.46980E-17 0 0108 0.43303E-05 0.00000E+00 0.43303E-05 0.00000E+00 0 0109 0.25147E-16 -0.22948E-17 0.25147E-16 -0.22948E-17 0 0110 -0.68781E-05 0.34042E-17 -0.68781E-05 0.34042E-17 0 0111 0.88628E-17 -0.87508E-17 0.88628E-17 -0.87508E-17 0 0112 0.68543E-05 0.91460E-17 0.68543E-05 0.91460E-17 0 0113 0.33112E-17 0.25299E-17 0.33112E-17 0.25299E-17 0 0114 -0.59030E-05 0.36898E-16 -0.59030E-05 0.36898E-16 0 0115 -0.86433E-17 0.62109E-17 -0.86433E-17 0.62109E-17 0 0116 0.82771E-05 0.45287E-18 0.82771E-05 0.45287E-18 0 0117 0.16726E-16 -0.59722E-17 0.16726E-16 -0.59722E-17 0 0118 -0.13941E-04 0.35298E-17 -0.13941E-04 0.35298E-17 0 0119 0.10171E-16 -0.10465E-16 0.10171E-16 -0.10465E-16 0 0120 0.12724E-04 0.53188E-16 0.12724E-04 0.53188E-16 0 0121 0.10395E-16 -0.92826E-17 0.10395E-16 -0.92826E-17 0 0122 -0.98517E-05 0.35110E-17 -0.98517E-05 0.35110E-17 0 0123 0.66775E-17 0.72879E-17 0.66775E-17 0.72879E-17 0 0124 0.12594E-04 -0.23247E-16 0.12594E-04 -0.23247E-16 0 0125 -0.17275E-16 0.11984E-16 -0.17275E-16 0.11984E-16 0 0126 -0.25156E-04 -0.27965E-16 -0.25156E-04 -0.27965E-16 0 0127 0.61794E-18 -0.78981E-17 0.61794E-18 -0.78981E-17 0 0128 0.18765E-04 -0.67108E-17 0.18765E-04 -0.67108E-17 0 0129 0.15716E-16 -0.51016E-17 0.15716E-16 -0.51016E-17 0 0130 -0.11569E-04 0.13889E-16 -0.11569E-04 0.13889E-16 0 0131 0.16944E-16 -0.13451E-16 0.16944E-16 -0.13451E-16 0 0132 0.10808E-04 -0.67369E-17 0.10808E-04 -0.67369E-17 0 0133 0.41822E-17 0.11764E-19 0.41822E-17 0.11764E-19 0 0134 -0.41260E-04 -0.24534E-16 -0.41260E-04 -0.24534E-16 0 0135 -0.16842E-16 0.56142E-17 -0.16842E-16 0.56142E-17 0 0136 0.18903E-04 -0.18105E-16 0.18903E-04 -0.18105E-16 0 0137 -0.20231E-17 -0.40650E-17 -0.20231E-17 -0.40650E-17 0 0138 -0.64798E-05 0.33476E-17 -0.64798E-05 0.33476E-17 0 0139 0.13113E-16 -0.43499E-17 0.13113E-16 -0.43499E-17 0 0140 -0.93163E-05 0.41156E-16 -0.93163E-05 0.41156E-16 0 0141 0.65300E-17 -0.15455E-16 0.65300E-17 -0.15455E-16 0 0142 -0.70559E-04 0.31556E-17 -0.70559E-04 0.31556E-17 0 0143 -0.10972E-17 -0.19128E-17 -0.10972E-17 -0.19128E-17 0 0144 -0.16835E-05 0.00000E+00 -0.16835E-05 0.00000E+00 0 0145 -0.15589E-16 0.11833E-16 -0.15589E-16 0.11833E-16 0 0146 0.11508E-04 -0.12989E-16 0.11508E-04 -0.12989E-16 0 0147 0.23907E-17 -0.14354E-16 0.23907E-17 -0.14354E-16 0 0148 -0.71670E-04 0.12851E-16 -0.71670E-04 0.12851E-16 0 0149 0.72728E-18 0.14610E-17 0.72728E-18 0.14610E-17 0 0150 -0.13649E-03 0.95749E-17 -0.13649E-03 0.95749E-17 0 0151 0.21113E-17 -0.16434E-16 0.21113E-17 -0.16434E-16 0 0152 -0.43208E-04 -0.11136E-16 -0.43208E-04 -0.11136E-16 0 0153 0.18284E-16 -0.10051E-16 0.18284E-16 -0.10051E-16 0 0154 -0.66024E-04 -0.99057E-17 -0.66024E-04 -0.99057E-17 0 0155 -0.57033E-17 0.11560E-16 -0.57033E-17 0.11560E-16 0 0156 -0.26386E-04 -0.91379E-17 -0.26386E-04 -0.91379E-17 0 0157 -0.74323E-17 0.23550E-17 -0.74323E-17 0.23550E-17 0 0158 -0.54948E-03 0.11900E-16 -0.54948E-03 0.11900E-16 0 0159 0.39862E-17 -0.51578E-17 0.39862E-17 -0.51578E-17 0 0160 0.35646E-03 0.13204E-16 0.35646E-03 0.13204E-16 0 0161 0.15997E-17 -0.48261E-17 0.15997E-17 -0.48261E-17 0 0162 -0.63992E-03 -0.24788E-17 -0.63992E-03 -0.24788E-17 0 0163 -0.88980E-17 -0.76167E-17 -0.88980E-17 -0.76167E-17 0 0164 0.11019E-03 -0.14390E-16 0.11019E-03 -0.14390E-16 0 0165 -0.30626E-17 0.15795E-16 -0.30626E-17 0.15795E-16 0 0166 -0.12972E-02 -0.89330E-17 -0.12972E-02 -0.89330E-17 0 0167 -0.65761E-17 -0.77008E-17 -0.65761E-17 -0.77008E-17 0 0168 0.20195E-02 0.60067E-17 0.20195E-02 0.60067E-17 0 0169 -0.40904E-17 -0.11165E-16 -0.40904E-17 -0.11165E-16 0 0170 -0.19955E-02 0.19774E-16 -0.19955E-02 0.19774E-16 0 0171 -0.17667E-16 -0.19458E-16 -0.17667E-16 -0.19458E-16 0 0172 0.36404E-02 0.23599E-19 0.36404E-02 0.23599E-19 0 0173 -0.23996E-16 0.76393E-17 -0.23996E-16 0.76393E-17 0 0174 -0.10330E-01 -0.28123E-16 -0.10330E-01 -0.28123E-16 0 0175 -0.31780E-16 0.12443E-16 -0.31780E-16 0.12443E-16 0 0176 -0.67122E-02 0.11650E-16 -0.67122E-02 0.11650E-16 0 0177 -0.25677E-16 0.15087E-16 -0.25677E-16 0.15087E-16 0 0178 0.33487E-01 -0.11110E-16 0.33487E-01 -0.11110E-16 0 0179 -0.40629E-16 0.61855E-17 -0.40629E-16 0.61855E-17 v-mean, v0,u0 (3.368661452234472E-002,-6.482702744773052E-018) (2.819404845690435E-003,-6.482702744773052E-018) (382.844749160323,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -526.293407 1878.087975 SPHERE CHARGE L= 2 : 0.000192 -0.000027 SPHERE CHARGE L= 3 : 0.008405 0.005984 SPHERE CHARGE L= 4 : 0.000437 0.000405 SPHERE CHARGE L= 4 : 0.000113 -0.000110 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000005 0.000004 SPHERE CHARGE L= 6 : 0.000141 0.000167 SPHERE CHARGE TOTAL= -526.284115 SPHERE= 2 Fe1 L= 0 : -526.293407 1878.087975 SPHERE CHARGE L= 2 : 0.000192 -0.000027 SPHERE CHARGE L= 3 : 0.008405 0.005984 SPHERE CHARGE L= 4 : 0.000437 0.000405 SPHERE CHARGE L= 4 : 0.000113 -0.000110 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000005 0.000004 SPHERE CHARGE L= 6 : 0.000141 0.000167 SPHERE CHARGE TOTAL= -526.284115 SPHERE= 3 As1 L= 0 : -939.276112 3389.663441 SPHERE CHARGE L= 1 : 0.000716 0.000358 SPHERE CHARGE L= 2 : 0.000004 -0.000010 SPHERE CHARGE L= 3 : 0.000217 -0.000054 SPHERE CHARGE L= 4 : 0.000134 0.000141 SPHERE CHARGE L= 4 : 0.000054 0.000051 SPHERE CHARGE L= 5 : 0.000001 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000067 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000010 SPHERE CHARGE TOTAL= -939.274930 SPHERE= 4 As1 L= 0 : -939.276112 3389.663441 SPHERE CHARGE L= 1 : 0.000716 0.000358 SPHERE CHARGE L= 2 : 0.000004 -0.000010 SPHERE CHARGE L= 3 : 0.000217 -0.000054 SPHERE CHARGE L= 4 : 0.000134 0.000141 SPHERE CHARGE L= 4 : 0.000054 0.000051 SPHERE CHARGE L= 5 : 0.000001 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000067 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000010 SPHERE CHARGE TOTAL= -939.274930 SPHERE= 5 Sr1 L= 0 : -1290.079329 4863.194943 SPHERE CHARGE L= 2 : 0.000004 0.000007 SPHERE CHARGE L= 4 : -0.000001 -0.000002 SPHERE CHARGE L= 4 : -0.000008 -0.000015 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -1290.079334 PLANE WAVE CONTRIBUTION TOTAL= -0.539697 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -16.082352 SPHERE 2 As1 = -38.224982 SPHERE 3 Sr1 = -19.031532 -------------------------------------------------------------------------------- TOTAL VALUE = -4295.075988 (H) :DEN : DENSITY INTEGRALS = -8590.151976 :DEN : DENSITY INTEGRALS = -8590.151976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37723 -0.37723 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07118 -0.37723 -0.69395 v5,v5c,v5x -1.07118 -0.37723 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01761 -0.76370 v5,v5c,v5x -1.78131 -1.01761 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.5 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 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 : 2.1 45. PERCENT TIME XCPOT INTERST : 2.0 44. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.11 0.01 TIME REANALYSE : 0.2 5. PERCENT