-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 650 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 0.298 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 0.702 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Na 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 0.853 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 0.147 -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 60 108 2.00000000000000 allocation of cfft,cfft1,ust,fft: 37 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 = 0.251908028 0.000000000 L= 2 M= 0 SPHERE MM = 0.038822233 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.662416674 L= 4 M= 0 SPHERE MM = 0.386799796 0.000000000 L= 4 M= 4 SPHERE MM = 0.102823021 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.081314783 L= 6 M= 0 SPHERE MM = -0.286751921 0.000000000 L= 6 M= 4 SPHERE MM = 0.867471992 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.662416674 L= 4 M=-4 SPHERE MM = 0.102823021 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.081314783 L= 6 M=-4 SPHERE MM = 0.867471992 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.607088790 0.000000000 L= 1 M= 0 SPHERE MM = -0.047282616 0.000000000 L= 2 M= 0 SPHERE MM = -0.008435047 0.000000000 L= 3 M= 0 SPHERE MM = 0.171995435 0.000000000 L= 4 M= 0 SPHERE MM = 0.115130657 0.000000000 L= 4 M= 4 SPHERE MM = -0.055151284 0.000000000 L= 5 M= 0 SPHERE MM = 0.021717664 0.000000000 L= 5 M= 4 SPHERE MM = -0.083529077 0.000000000 L= 6 M= 0 SPHERE MM = -0.042258062 0.000000000 L= 6 M= 4 SPHERE MM = -0.055436173 0.000000000 L= 4 M=-4 SPHERE MM = -0.055151284 0.000000000 L= 5 M=-4 SPHERE MM = -0.083529077 0.000000000 L= 6 M=-4 SPHERE MM = -0.055436173 0.000000000 ATOM= 3 Na Z=11.00 LM= 10 POSITION= 0.250 0.250 0.298 L= 0 M= 0 SPHERE MM = 0.210198212 0.000000000 L= 1 M= 0 SPHERE MM = 0.031854015 0.000000000 L= 2 M= 0 SPHERE MM = -0.021275949 0.000000000 L= 3 M= 0 SPHERE MM = -0.160283440 0.000000000 L= 4 M= 0 SPHERE MM = -0.044556330 0.000000000 L= 4 M= 4 SPHERE MM = 0.138040814 0.000000000 L= 5 M= 0 SPHERE MM = -0.028559304 0.000000000 L= 5 M= 4 SPHERE MM = -0.133903051 0.000000000 L= 6 M= 0 SPHERE MM = -0.134772221 0.000000000 L= 6 M= 4 SPHERE MM = 0.009047114 0.000000000 L= 4 M=-4 SPHERE MM = 0.138040814 0.000000000 L= 5 M=-4 SPHERE MM = -0.133903051 0.000000000 L= 6 M=-4 SPHERE MM = 0.009047114 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.732053331 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.053042342 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.651187370 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.430619026 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.087944188 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.074571037 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.281912401 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.855634067 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.651187370 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.087944188 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.074571037 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.855634067 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.298 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.050930357 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.044713055 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.009259727 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.175721172 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.113955392 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.054324025 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.021578521 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.081709648 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.041917334 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.055164539 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.054324025 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.081709648 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.055164539 0.000000000 ATOM= 3 Na Z=11.00 LM= 10 POSITION= 0.250 0.250 0.853 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.299565453 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.030660931 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.021068221 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.158454368 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.044583535 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.137250014 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.027919425 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.133432840 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.134219004 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.008464160 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.137250014 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.133432840 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.008464160 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.983961359 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.014220109 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.011229303 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.043819229 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.014878833 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.006743746 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004839520 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.011837926 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.011229303 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.014878833 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.006743746 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.011837926 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.298 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.658019148 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.002569561 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000824680 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.003725737 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001175265 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000827260 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000139143 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001819428 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000340727 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000271635 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000827260 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001819428 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000271635 0.000000000 ATOM= 3 Na Z=11.00 LM= 10 POSITION= 0.250 0.250 0.853 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.509763665 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.001193085 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000207727 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.001829072 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000027205 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000790799 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000639879 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.000470211 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000553217 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000582953 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000790799 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.000470211 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000582953 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 =29.99639 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.24439 *10**21 V / m**2 V20 TOT/SRF= 0.21165 -0.01890 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 -0.12219 0.00000 0.00000 -0.12219 0.00000 0.00000 0.00000 -0.12219 0.00000 0.00000 -0.12219 0.00000 0.00000 0.00000 0.24439 0.00000 0.00000 0.24439 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 = 0.10476E+00 :EFG002: EFG = -1.74034 *10**21 V / m**2 V20 TOT/SRF= -1.50718 -0.00944 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 0.87017 0.00000 0.00000 0.87017 0.00000 0.00000 0.00000 0.87017 0.00000 0.00000 0.87017 0.00000 0.00000 0.00000 -1.74034 0.00000 0.00000 -1.74034 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: 23.0000000000000 6.449037150209395E-005 nuc: 1 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51098 *10**21 V / m**2 V20 TOT/SRF= -0.44252 -0.02419 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 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51098 0.00000 0.00000 -0.51098 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 -0.70536 -0.70090 -0.00446 4 -0.69504 -0.69298 -0.00206 6 -0.67880 -0.68078 0.00197 8 -0.66395 -0.66976 0.00581 10 -0.65715 -0.66472 0.00757 12 -0.66131 -0.66780 0.00650 14 -0.67466 -0.67770 0.00304 16 -0.69128 -0.69013 -0.00115 18 -0.70365 -0.69957 -0.00407 20 -0.70641 -0.70171 -0.00470 22 -0.69841 -0.69555 -0.00286 24 -0.68304 -0.68394 0.00090 26 -0.66712 -0.67211 0.00499 28 -0.65786 -0.66525 0.00739 30 -0.65926 -0.66629 0.00703 32 -0.67073 -0.67478 0.00405 34 -0.68724 -0.68709 -0.00015 36 -0.70131 -0.69777 -0.00354 38 -0.81336 -0.80588 -0.00748 40 -0.79472 -0.78654 -0.00818 42 -0.74485 -0.73864 -0.00622 44 -0.68356 -0.68564 0.00209 46 -0.64272 -0.65046 0.00774 48 -0.63811 -0.64625 0.00814 50 -0.67031 -0.67446 0.00416 52 -0.72944 -0.72486 -0.00458 54 -0.78468 -0.77645 -0.00823 56 -0.81216 -0.80462 -0.00754 58 -0.80274 -0.79477 -0.00797 60 -0.75946 -0.75210 -0.00735 62 -0.69821 -0.69799 -0.00022 64 -0.64966 -0.65666 0.00700 66 -0.63581 -0.64412 0.00831 68 -0.65891 -0.66473 0.00582 70 -0.71370 -0.71118 -0.00252 72 -0.77284 -0.76484 -0.00800 74 -0.80860 -0.80087 -0.00773 76 -0.88509 -0.89113 0.00604 78 -0.82682 -0.82676 -0.00006 80 -0.73389 -0.73375 -0.00014 82 -0.65386 -0.65639 0.00254 84 -0.62737 -0.62316 -0.00421 86 -0.64236 -0.64331 0.00094 88 -0.71009 -0.71146 0.00137 90 -0.80555 -0.80436 -0.00119 92 -0.87537 -0.88014 0.00476 94 -0.89104 -0.89790 0.00687 96 -0.84585 -0.84734 0.00149 98 -0.75838 -0.75711 -0.00127 100 -0.66918 -0.67234 0.00315 102 -0.62963 -0.62656 -0.00307 104 -0.63445 -0.63331 -0.00115 106 -0.68816 -0.69083 0.00267 108 -0.78253 -0.78089 -0.00164 110 -0.86217 -0.86535 0.00318 112 -0.90934 -0.91403 0.00469 114 -0.87567 -0.87807 0.00240 116 -0.79126 -0.79024 -0.00102 118 -0.69406 -0.69530 0.00124 120 -0.64052 -0.63377 -0.00675 122 -0.63592 -0.62650 -0.00942 124 -0.67490 -0.67561 0.00071 126 -0.76616 -0.76532 -0.00085 128 -0.85809 -0.85942 0.00133 130 -0.90714 -0.91167 0.00453 132 -0.89001 -0.89335 0.00334 134 -0.81534 -0.81475 -0.00059 136 -0.71641 -0.71719 0.00078 138 -0.64822 -0.64453 -0.00369 140 -0.63381 -0.62283 -0.01098 142 -0.65957 -0.65857 -0.00101 144 -0.74085 -0.74074 -0.00012 146 -0.83780 -0.83807 0.00027 148 -0.90062 -0.90469 0.00407 150 -0.84522 -0.84029 -0.00493 152 -0.80727 -0.80466 -0.00261 154 -0.74585 -0.74597 0.00013 156 -0.68475 -0.68893 0.00418 158 -0.65477 -0.66151 0.00674 160 -0.67322 -0.67837 0.00514 162 -0.72933 -0.73041 0.00107 164 -0.79342 -0.79136 -0.00206 166 -0.83884 -0.83445 -0.00439 168 -0.84915 -0.84383 -0.00531 170 -0.81961 -0.81644 -0.00317 172 -0.76234 -0.76162 -0.00072 174 -0.69828 -0.70141 0.00313 176 -0.65794 -0.66440 0.00647 178 -0.66416 -0.67009 0.00593 180 -0.71331 -0.71539 0.00208 182 -0.77834 -0.77689 -0.00145 184 -0.83022 -0.82645 -0.00377 186 -0.74324 -0.74325 0.00001 188 -0.74889 -0.74865 -0.00023 190 -0.75598 -0.75633 0.00035 192 -0.75410 -0.75416 0.00006 194 -0.74573 -0.74557 -0.00015 196 -0.74418 -0.74412 -0.00006 198 -0.75222 -0.75210 -0.00012 200 -0.75646 -0.75691 0.00045 202 -0.75115 -0.75096 -0.00018 204 -0.74366 -0.74364 -0.00002 206 -0.74670 -0.74651 -0.00019 208 -0.75487 -0.75503 0.00016 210 -0.75550 -0.75576 0.00026 212 -0.74777 -0.74754 -0.00022 214 -0.74335 -0.74335 0.00000 216 -0.75002 -0.74980 -0.00022 218 -0.75630 -0.75671 0.00041 220 -0.75321 -0.75317 -0.00004 222 -0.74488 -0.74477 -0.00010 224 -0.66068 -0.66691 0.00623 226 -0.70564 -0.70824 0.00260 228 -0.77043 -0.76933 -0.00110 230 -0.82515 -0.82168 -0.00347 232 -0.85014 -0.84473 -0.00541 234 -0.83480 -0.83071 -0.00408 236 -0.78602 -0.78425 -0.00177 238 -0.72123 -0.72280 0.00157 240 -0.66836 -0.67392 0.00556 242 -0.65596 -0.66260 0.00664 244 -0.69130 -0.69496 0.00366 246 -0.75413 -0.75382 -0.00031 248 -0.81364 -0.81076 -0.00288 250 -0.84750 -0.84235 -0.00515 252 -0.84232 -0.83765 -0.00468 254 -0.80052 -0.79818 -0.00234 256 -0.73756 -0.73815 0.00059 258 -0.67871 -0.68338 0.00468 260 -0.63356 -0.62237 -0.01119 262 -0.65341 -0.65115 -0.00226 264 -0.72845 -0.72879 0.00034 266 -0.82681 -0.82661 -0.00020 268 -0.89580 -0.89954 0.00374 270 -0.90441 -0.90875 0.00434 272 -0.84825 -0.84904 0.00079 274 -0.75347 -0.75294 -0.00054 276 -0.66674 -0.66673 0.00000 278 -0.63459 -0.62421 -0.01038 280 -0.64394 -0.63873 -0.00522 282 -0.70490 -0.70600 0.00110 284 -0.80347 -0.80259 -0.00087 286 -0.88328 -0.88617 0.00289 288 -0.90879 -0.91344 0.00465 290 -0.86726 -0.86913 0.00187 292 -0.77879 -0.77778 -0.00101 294 -0.68403 -0.68515 0.00112 296 -0.63787 -0.62969 -0.00818 298 -0.63169 -0.62952 -0.00217 300 -0.67825 -0.68129 0.00304 302 -0.77055 -0.76899 -0.00156 304 -0.85437 -0.85671 0.00233 306 -0.89254 -0.89962 0.00708 308 -0.86919 -0.87318 0.00400 310 -0.79422 -0.79271 -0.00152 312 -0.69882 -0.70090 0.00209 314 -0.63799 -0.63791 -0.00008 316 -0.62820 -0.62444 -0.00377 318 -0.66104 -0.66403 0.00299 320 -0.74611 -0.74533 -0.00078 322 -0.83664 -0.83732 0.00068 324 -0.88855 -0.89507 0.00652 326 -0.88069 -0.88614 0.00545 328 -0.81643 -0.81574 -0.00070 330 -0.72183 -0.72243 0.00060 332 -0.64764 -0.64948 0.00184 334 -0.63553 -0.64385 0.00833 336 -0.65400 -0.66047 0.00647 338 -0.70589 -0.70450 -0.00139 340 -0.76632 -0.75859 -0.00773 342 -0.80595 -0.79810 -0.00785 344 -0.81067 -0.80305 -0.00762 346 -0.77897 -0.77081 -0.00816 348 -0.72158 -0.71798 -0.00359 350 -0.66435 -0.66940 0.00504 352 -0.63667 -0.64492 0.00825 354 -0.64590 -0.65332 0.00742 356 -0.69074 -0.69169 0.00095 358 -0.75228 -0.74543 -0.00685 360 -0.79899 -0.79091 -0.00809 362 -0.81306 -0.80556 -0.00749 364 -0.78994 -0.78170 -0.00823 366 -0.73722 -0.73176 -0.00546 368 -0.67672 -0.67989 0.00316 370 -0.64012 -0.64810 0.00798 372 -0.65848 -0.66571 0.00723 374 -0.66888 -0.67341 0.00453 376 -0.68515 -0.68552 0.00037 378 -0.69993 -0.69671 -0.00322 380 -0.70667 -0.70192 -0.00476 382 -0.70255 -0.69873 -0.00382 384 -0.68929 -0.68863 -0.00066 386 -0.67266 -0.67621 0.00355 388 -0.66021 -0.66699 0.00678 390 -0.65742 -0.66492 0.00750 392 -0.66548 -0.67089 0.00541 394 -0.68092 -0.68235 0.00144 396 -0.69678 -0.69431 -0.00248 398 -0.70597 -0.70137 -0.00460 400 -0.70459 -0.70030 -0.00429 402 -0.69320 -0.69158 -0.00162 404 -0.67671 -0.67922 0.00251 406 -0.66256 -0.66873 0.00617 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.41832E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.420 and MAX DIFF: 0.41832E-02 0.11190E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85843 -0.85852 0.00009 4 -0.85845 -0.85851 0.00006 6 -0.85845 -0.85850 0.00005 8 -0.85844 -0.85851 0.00007 10 -0.85843 -0.85852 0.00009 12 -0.85844 -0.85851 0.00008 14 -0.85845 -0.85850 0.00005 16 -0.85845 -0.85850 0.00005 18 -0.85843 -0.85852 0.00008 20 -0.85843 -0.85852 0.00009 22 -0.85844 -0.85851 0.00007 24 -0.85845 -0.85850 0.00005 26 -0.85844 -0.85851 0.00006 28 -0.85843 -0.85852 0.00009 30 -0.85843 -0.85852 0.00008 32 -0.85845 -0.85850 0.00006 34 -0.85845 -0.85850 0.00005 36 -0.85844 -0.85851 0.00007 38 -0.84980 -0.85011 0.00031 40 -0.84997 -0.84997 0.00001 42 -0.85020 -0.84978 -0.00042 44 -0.85014 -0.84983 -0.00030 46 -0.84987 -0.85005 0.00018 48 -0.84983 -0.85009 0.00026 50 -0.85007 -0.84989 -0.00019 52 -0.85022 -0.84977 -0.00046 54 -0.85004 -0.84991 -0.00012 56 -0.84981 -0.85010 0.00029 58 -0.84990 -0.85003 0.00013 60 -0.85016 -0.84981 -0.00035 62 -0.85019 -0.84979 -0.00039 64 -0.84993 -0.85000 0.00007 66 -0.84980 -0.85010 0.00030 68 -0.85000 -0.84994 -0.00006 70 -0.85022 -0.84977 -0.00045 72 -0.85011 -0.84986 -0.00025 74 -0.84985 -0.85007 0.00022 76 -0.83829 -0.83899 0.00071 78 -0.83890 -0.83856 -0.00034 80 -0.83915 -0.83837 -0.00078 82 -0.83865 -0.83873 0.00008 84 -0.83818 -0.83906 0.00088 86 -0.83849 -0.83885 0.00036 88 -0.83908 -0.83842 -0.00066 90 -0.83903 -0.83846 -0.00057 92 -0.83841 -0.83890 0.00049 94 -0.83820 -0.83905 0.00085 96 -0.83874 -0.83867 -0.00007 98 -0.83917 -0.83836 -0.00081 100 -0.83882 -0.83861 -0.00021 102 -0.83824 -0.83902 0.00079 104 -0.83834 -0.83895 0.00061 106 -0.83897 -0.83850 -0.00046 108 -0.83913 -0.83839 -0.00073 110 -0.83857 -0.83879 0.00022 112 -0.83116 -0.83139 0.00023 114 -0.83108 -0.83114 0.00005 116 -0.83098 -0.83078 -0.00020 118 -0.83101 -0.83088 -0.00013 120 -0.83112 -0.83128 0.00016 122 -0.83114 -0.83135 0.00020 124 -0.83104 -0.83098 -0.00006 126 -0.83097 -0.83075 -0.00022 128 -0.83105 -0.83103 -0.00002 130 -0.83115 -0.83137 0.00022 132 -0.83111 -0.83124 0.00012 134 -0.83100 -0.83084 -0.00016 136 -0.83099 -0.83081 -0.00018 138 -0.83110 -0.83119 0.00009 140 -0.83115 -0.83138 0.00023 142 -0.83107 -0.83108 0.00002 144 -0.83097 -0.83076 -0.00021 146 -0.83102 -0.83093 -0.00010 148 -0.83114 -0.83132 0.00018 150 -0.83693 -0.83635 -0.00058 152 -0.83383 -0.83410 0.00027 154 -0.83254 -0.83315 0.00061 156 -0.83507 -0.83500 -0.00007 158 -0.83746 -0.83673 -0.00073 160 -0.83590 -0.83561 -0.00030 162 -0.83288 -0.83340 0.00052 164 -0.83315 -0.83360 0.00045 166 -0.83629 -0.83588 -0.00040 168 -0.83735 -0.83665 -0.00070 170 -0.83464 -0.83469 0.00005 172 -0.83246 -0.83309 0.00063 174 -0.83422 -0.83438 0.00016 176 -0.83717 -0.83652 -0.00065 178 -0.83663 -0.83613 -0.00050 180 -0.83347 -0.83383 0.00036 182 -0.83268 -0.83325 0.00057 184 -0.83549 -0.83531 -0.00018 186 -0.86243 -0.86241 -0.00002 188 -0.85664 -0.85677 0.00013 190 -0.84875 -0.84875 0.00000 192 -0.85093 -0.85101 0.00008 194 -0.85991 -0.85998 0.00007 196 -0.86148 -0.86150 0.00002 198 -0.85304 -0.85317 0.00012 200 -0.84816 -0.84814 -0.00002 202 -0.85422 -0.85435 0.00014 204 -0.86200 -0.86200 0.00000 206 -0.85891 -0.85901 0.00009 208 -0.85005 -0.85010 0.00005 210 -0.84931 -0.84934 0.00003 212 -0.85781 -0.85792 0.00011 214 -0.86232 -0.86230 -0.00001 216 -0.85543 -0.85556 0.00014 218 -0.84836 -0.84834 -0.00002 220 -0.85194 -0.85204 0.00011 222 -0.86078 -0.86082 0.00004 224 -0.89566 -0.89609 0.00044 226 -0.87980 -0.87958 -0.00022 228 -0.87346 -0.87262 -0.00084 230 -0.88603 -0.88620 0.00017 232 -0.89843 -0.89889 0.00046 234 -0.89031 -0.89065 0.00033 236 -0.87514 -0.87449 -0.00065 238 -0.87644 -0.87592 -0.00052 240 -0.89230 -0.89268 0.00038 242 -0.89786 -0.89831 0.00046 244 -0.88387 -0.88392 0.00005 246 -0.87311 -0.87223 -0.00088 248 -0.88177 -0.88169 -0.00008 250 -0.89692 -0.89737 0.00045 252 -0.89410 -0.89452 0.00042 254 -0.87801 -0.87763 -0.00037 256 -0.87414 -0.87338 -0.00076 258 -0.88820 -0.88846 0.00026 260 -0.92180 -0.92154 -0.00026 262 -0.91030 -0.91033 0.00003 264 -0.89431 -0.89441 0.00010 266 -0.89876 -0.89890 0.00014 268 -0.91684 -0.91672 -0.00012 270 -0.91994 -0.91974 -0.00021 272 -0.90305 -0.90319 0.00013 274 -0.89312 -0.89320 0.00008 276 -0.90543 -0.90554 0.00011 278 -0.92097 -0.92073 -0.00024 280 -0.91486 -0.91479 -0.00007 282 -0.89696 -0.89709 0.00013 284 -0.89547 -0.89558 0.00011 286 -0.91265 -0.91264 -0.00002 288 -0.92159 -0.92134 -0.00025 290 -0.90787 -0.90795 0.00008 292 -0.89352 -0.89360 0.00008 294 -0.90081 -0.90095 0.00014 296 -0.91856 -0.91839 -0.00017 298 -0.91079 -0.91014 -0.00065 300 -0.89946 -0.89991 0.00045 302 -0.89470 -0.89560 0.00090 304 -0.90400 -0.90402 0.00001 306 -0.91271 -0.91187 -0.00084 308 -0.90705 -0.90677 -0.00028 310 -0.89598 -0.89676 0.00078 312 -0.89696 -0.89765 0.00069 314 -0.90845 -0.90803 -0.00042 316 -0.91232 -0.91152 -0.00080 318 -0.90244 -0.90261 0.00017 320 -0.89444 -0.89537 0.00093 322 -0.90091 -0.90123 0.00031 324 -0.91167 -0.91093 -0.00074 326 -0.90971 -0.90917 -0.00054 328 -0.89813 -0.89871 0.00058 330 -0.89522 -0.89607 0.00085 332 -0.90556 -0.90542 -0.00014 334 -0.87939 -0.87885 -0.00055 336 -0.87729 -0.87712 -0.00017 338 -0.87430 -0.87466 0.00036 340 -0.87514 -0.87535 0.00021 342 -0.87849 -0.87810 -0.00038 344 -0.87906 -0.87857 -0.00049 346 -0.87595 -0.87602 0.00007 348 -0.87407 -0.87447 0.00041 350 -0.87639 -0.87638 -0.00001 352 -0.87924 -0.87872 -0.00052 354 -0.87812 -0.87781 -0.00032 356 -0.87480 -0.87508 0.00027 358 -0.87452 -0.87484 0.00033 360 -0.87772 -0.87747 -0.00025 362 -0.87936 -0.87882 -0.00054 364 -0.87684 -0.87675 -0.00009 366 -0.87415 -0.87454 0.00039 368 -0.87553 -0.87567 0.00015 370 -0.87880 -0.87836 -0.00044 372 -0.84783 -0.84787 0.00004 374 -0.84767 -0.84774 0.00007 376 -0.84760 -0.84769 0.00009 378 -0.84773 -0.84779 0.00006 380 -0.84786 -0.84789 0.00003 382 -0.84778 -0.84783 0.00005 384 -0.84762 -0.84771 0.00009 386 -0.84763 -0.84772 0.00008 388 -0.84780 -0.84784 0.00005 390 -0.84785 -0.84789 0.00003 392 -0.84771 -0.84778 0.00006 394 -0.84760 -0.84769 0.00009 396 -0.84769 -0.84776 0.00007 398 -0.84784 -0.84788 0.00003 400 -0.84782 -0.84786 0.00004 402 -0.84765 -0.84773 0.00008 404 -0.84761 -0.84770 0.00009 406 -0.84776 -0.84781 0.00005 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.39061E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.140 and MAX DIFF: 0.39061E-03 0.92573E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.48993 -0.48009 -0.00984 4 -0.48984 -0.47999 -0.00985 6 -0.48981 -0.47995 -0.00986 8 -0.48988 -0.48003 -0.00985 10 -0.48995 -0.48011 -0.00984 12 -0.48990 -0.48006 -0.00984 14 -0.48982 -0.47996 -0.00986 16 -0.48982 -0.47997 -0.00986 18 -0.48991 -0.48007 -0.00984 20 -0.48994 -0.48011 -0.00984 22 -0.48987 -0.48002 -0.00985 24 -0.48980 -0.47994 -0.00986 26 -0.48985 -0.48000 -0.00985 28 -0.48994 -0.48010 -0.00984 30 -0.48992 -0.48008 -0.00984 32 -0.48983 -0.47998 -0.00986 34 -0.48981 -0.47995 -0.00986 36 -0.48989 -0.48005 -0.00985 38 -0.49808 -0.50464 0.00656 40 -0.49637 -0.50347 0.00709 42 -0.49477 -0.50180 0.00703 44 -0.49513 -0.50227 0.00714 46 -0.49728 -0.50413 0.00685 48 -0.49777 -0.50445 0.00668 50 -0.49554 -0.50272 0.00718 52 -0.49469 -0.50167 0.00699 54 -0.49579 -0.50296 0.00717 56 -0.49794 -0.50455 0.00661 58 -0.49699 -0.50393 0.00694 60 -0.49498 -0.50208 0.00710 62 -0.49486 -0.50192 0.00706 64 -0.49668 -0.50371 0.00702 66 -0.49804 -0.50462 0.00657 68 -0.49607 -0.50322 0.00714 70 -0.49471 -0.50171 0.00700 72 -0.49532 -0.50248 0.00716 74 -0.49755 -0.50431 0.00676 76 -0.50180 -0.50619 0.00438 78 -0.50132 -0.50290 0.00158 80 -0.50486 -0.50152 -0.00334 82 -0.49956 -0.50422 0.00465 84 -0.50399 -0.50674 0.00275 86 -0.49967 -0.50510 0.00543 88 -0.50378 -0.50189 -0.00189 90 -0.50301 -0.50217 -0.00083 92 -0.50018 -0.50551 0.00533 94 -0.50347 -0.50663 0.00316 96 -0.49995 -0.50377 0.00382 98 -0.50509 -0.50144 -0.00365 100 -0.50055 -0.50332 0.00277 102 -0.50270 -0.50644 0.00374 104 -0.50092 -0.50587 0.00495 106 -0.50216 -0.50252 0.00035 108 -0.50441 -0.50167 -0.00274 110 -0.49947 -0.50467 0.00520 112 -0.49628 -0.48855 -0.00773 114 -0.49405 -0.49326 -0.00079 116 -0.51793 -0.49996 -0.01797 118 -0.51016 -0.49807 -0.01209 120 -0.49122 -0.49058 -0.00065 122 -0.49336 -0.48931 -0.00405 124 -0.50325 -0.49627 -0.00698 126 -0.52008 -0.50047 -0.01961 128 -0.49980 -0.49528 -0.00452 130 -0.49479 -0.48889 -0.00590 132 -0.49124 -0.49139 0.00015 134 -0.51324 -0.49883 -0.01441 136 -0.51587 -0.49947 -0.01640 138 -0.49219 -0.49229 0.00010 140 -0.49588 -0.48864 -0.00724 142 -0.49666 -0.49427 -0.00239 144 -0.51935 -0.50030 -0.01905 146 -0.50677 -0.49721 -0.00956 148 -0.49203 -0.48987 -0.00215 150 -0.46471 -0.46515 0.00044 152 -0.49135 -0.49995 0.00860 154 -0.50810 -0.51461 0.00651 156 -0.47702 -0.48599 0.00896 158 -0.46496 -0.45926 -0.00569 160 -0.46950 -0.47663 0.00712 162 -0.50351 -0.51066 0.00715 164 -0.50003 -0.50764 0.00761 166 -0.46700 -0.47233 0.00533 168 -0.46474 -0.46048 -0.00427 170 -0.48165 -0.49079 0.00914 172 -0.50904 -0.51542 0.00638 174 -0.48651 -0.49549 0.00897 176 -0.46457 -0.46245 -0.00212 178 -0.46544 -0.46847 0.00303 180 -0.49592 -0.50404 0.00811 182 -0.50623 -0.51301 0.00677 184 -0.47290 -0.48122 0.00832 186 -0.38398 -0.39564 0.01166 188 -0.44089 -0.43446 -0.00644 190 -0.46951 -0.48963 0.02012 192 -0.46178 -0.47406 0.01228 194 -0.41974 -0.41233 -0.00741 196 -0.40079 -0.40189 0.00109 198 -0.45452 -0.45922 0.00470 200 -0.47164 -0.49381 0.02217 202 -0.45042 -0.45106 0.00064 204 -0.39219 -0.39845 0.00626 206 -0.42801 -0.41904 -0.00897 208 -0.46486 -0.48032 0.01546 210 -0.46746 -0.48556 0.01810 212 -0.43501 -0.42648 -0.00853 214 -0.38616 -0.39635 0.01019 216 -0.44594 -0.44273 -0.00321 218 -0.47092 -0.49241 0.02148 220 -0.45831 -0.46696 0.00865 222 -0.41041 -0.40656 -0.00385 224 -0.31958 -0.32226 0.00268 226 -0.41419 -0.38336 -0.03083 228 -0.43123 -0.40911 -0.02212 230 -0.38804 -0.35885 -0.02919 232 -0.29473 -0.31193 0.01721 234 -0.36212 -0.34242 -0.01970 236 -0.42737 -0.40218 -0.02519 238 -0.42410 -0.39688 -0.02722 240 -0.34754 -0.33488 -0.01266 242 -0.29987 -0.31406 0.01419 244 -0.39850 -0.36728 -0.03121 246 -0.43197 -0.41053 -0.02144 248 -0.40717 -0.37553 -0.03164 250 -0.30829 -0.31754 0.00924 252 -0.33301 -0.32810 -0.00491 254 -0.41977 -0.39055 -0.02922 256 -0.42972 -0.40630 -0.02342 258 -0.37582 -0.35048 -0.02534 260 -0.27645 -0.28386 0.00741 262 -0.29328 -0.30877 0.01550 264 -0.32419 -0.34419 0.01999 266 -0.31517 -0.33419 0.01902 268 -0.28283 -0.29457 0.01174 270 -0.27865 -0.28787 0.00921 272 -0.30668 -0.32467 0.01798 274 -0.32662 -0.34687 0.02026 276 -0.30213 -0.31943 0.01730 278 -0.27741 -0.28566 0.00825 280 -0.28579 -0.29888 0.01309 282 -0.31879 -0.33821 0.01942 284 -0.32183 -0.34157 0.01974 286 -0.28930 -0.30366 0.01436 288 -0.27668 -0.28431 0.00763 290 -0.29761 -0.31408 0.01648 292 -0.32580 -0.34597 0.02017 294 -0.31108 -0.32963 0.01855 296 -0.28045 -0.29087 0.01042 298 -0.37295 -0.35523 -0.01772 300 -0.36830 -0.37000 0.00170 302 -0.36658 -0.37623 0.00965 304 -0.37008 -0.36408 -0.00600 306 -0.37381 -0.35273 -0.02107 308 -0.37134 -0.36010 -0.01123 310 -0.36703 -0.37455 0.00753 312 -0.36738 -0.37327 0.00590 314 -0.37193 -0.35828 -0.01365 316 -0.37363 -0.35325 -0.02038 318 -0.36945 -0.36612 -0.00333 320 -0.36649 -0.37657 0.01009 322 -0.36885 -0.36811 -0.00074 324 -0.37334 -0.35409 -0.01925 326 -0.37248 -0.35664 -0.01583 328 -0.36780 -0.37174 0.00394 330 -0.36676 -0.37555 0.00879 332 -0.37071 -0.36205 -0.00866 334 -0.46101 -0.45208 -0.00894 336 -0.46090 -0.45384 -0.00706 338 -0.46075 -0.45635 -0.00440 340 -0.46079 -0.45564 -0.00515 342 -0.46097 -0.45283 -0.00813 344 -0.46100 -0.45236 -0.00864 346 -0.46083 -0.45497 -0.00587 348 -0.46074 -0.45654 -0.00420 350 -0.46086 -0.45460 -0.00626 352 -0.46101 -0.45220 -0.00880 354 -0.46095 -0.45314 -0.00781 356 -0.46077 -0.45593 -0.00485 358 -0.46076 -0.45616 -0.00459 360 -0.46093 -0.45348 -0.00745 362 -0.46101 -0.45211 -0.00890 364 -0.46088 -0.45422 -0.00666 366 -0.46074 -0.45648 -0.00426 368 -0.46081 -0.45532 -0.00549 370 -0.46098 -0.45257 -0.00841 372 -0.49814 -0.50876 0.01062 374 -0.49813 -0.50886 0.01073 376 -0.49813 -0.50890 0.01077 378 -0.49813 -0.50882 0.01068 380 -0.49814 -0.50874 0.01060 382 -0.49813 -0.50879 0.01066 384 -0.49813 -0.50889 0.01076 386 -0.49813 -0.50888 0.01075 388 -0.49814 -0.50878 0.01064 390 -0.49814 -0.50874 0.01061 392 -0.49813 -0.50883 0.01070 394 -0.49813 -0.50890 0.01077 396 -0.49813 -0.50884 0.01071 398 -0.49814 -0.50875 0.01061 400 -0.49814 -0.50877 0.01063 402 -0.49813 -0.50887 0.01074 404 -0.49813 -0.50890 0.01077 406 -0.49813 -0.50880 0.01067 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.12746E-01 ATOM 3 LARGEST SIGMA AT R(773)= 2.253 and MAX DIFF: 0.17363E-01 0.39277E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.65299E+00 0.00000E+00 -0.65299E+00 0.00000E+00 0 0 1 0.86654E-01 -0.90124E-17 0.86654E-01 -0.90124E-17 0 0 2 0.27344E-01 -0.25199E-16 0.27344E-01 -0.25199E-16 0 0 3 0.82268E-02 -0.56681E-17 0.82268E-02 -0.56681E-17 0 0 4 0.86438E-02 -0.17973E-16 0.86438E-02 -0.17973E-16 0 0 5 -0.31233E-02 -0.23483E-16 -0.31233E-02 -0.23483E-16 0 0 6 0.24616E-02 -0.41458E-17 0.24616E-02 -0.41458E-17 0 0 7 0.10220E-03 -0.31741E-16 0.10220E-03 -0.31741E-16 0 0 8 0.72428E-03 -0.18143E-16 0.72428E-03 -0.18143E-16 0 0 9 -0.83326E-03 0.12308E-16 -0.83326E-03 0.12308E-16 0 0 10 0.30684E-03 0.70986E-17 0.30684E-03 0.70986E-17 0 0 11 -0.38572E-03 0.15000E-16 -0.38572E-03 0.15000E-16 0 0 12 0.54397E-04 -0.16293E-16 0.54397E-04 -0.16293E-16 0 0 13 -0.34129E-03 -0.15176E-16 -0.34129E-03 -0.15176E-16 0 0 14 0.24377E-04 -0.16918E-16 0.24377E-04 -0.16918E-16 0 0 15 -0.11012E-03 -0.95529E-17 -0.11012E-03 -0.95529E-17 0 0 16 -0.10074E-03 -0.52663E-17 -0.10074E-03 -0.52663E-17 0 0 17 -0.20280E-04 -0.93565E-17 -0.20280E-04 -0.93565E-17 0 0 18 -0.50284E-05 -0.12095E-16 -0.50284E-05 -0.12095E-16 0 0 19 -0.49762E-04 -0.18876E-16 -0.49762E-04 -0.18876E-16 0 0 20 0.34303E-04 -0.20117E-16 0.34303E-04 -0.20117E-16 0 0 21 0.14822E-04 -0.21956E-16 0.14822E-04 -0.21956E-16 0 0 22 0.20454E-04 -0.35066E-16 0.20454E-04 -0.35066E-16 0 0 23 0.16031E-04 -0.70345E-16 0.16031E-04 -0.70345E-16 0 0 24 0.61230E-04 -0.40278E-16 0.61230E-04 -0.40278E-16 0 0 25 0.11283E-04 0.71175E-17 0.11283E-04 0.71175E-17 0 0 26 0.45911E-04 0.18188E-16 0.45911E-04 0.18188E-16 0 0 27 0.33560E-04 0.00000E+00 0.33560E-04 0.00000E+00 0 0 28 0.41248E-04 0.10725E-16 0.41248E-04 0.10725E-16 0 0 29 0.19582E-04 -0.71429E-17 0.19582E-04 -0.71429E-17 0 0 30 0.44513E-04 -0.19338E-16 0.44513E-04 -0.19338E-16 0 0 31 0.20926E-04 -0.18887E-16 0.20926E-04 -0.18887E-16 0 0 32 0.28046E-04 -0.30062E-16 0.28046E-04 -0.30062E-16 0 0 33 0.21440E-04 -0.53154E-17 0.21440E-04 -0.53154E-17 0 0 34 0.24660E-04 -0.82029E-17 0.24660E-04 -0.82029E-17 0 0 35 0.13632E-04 -0.46921E-17 0.13632E-04 -0.46921E-17 0 0 36 0.18011E-04 0.28341E-16 0.18011E-04 0.28341E-16 0 0 37 0.14364E-04 0.11409E-16 0.14364E-04 0.11409E-16 0 0 38 0.99080E-05 0.14488E-16 0.99080E-05 0.14488E-16 0 0 39 0.11288E-04 0.17701E-17 0.11288E-04 0.17701E-17 0 0 40 0.74015E-05 -0.97979E-17 0.74015E-05 -0.97979E-17 0 0 41 0.87975E-05 0.21750E-17 0.87975E-05 0.21750E-17 0 0 42 0.27562E-05 -0.96671E-17 0.27562E-05 -0.96671E-17 0 0 43 0.87476E-05 -0.36398E-16 0.87476E-05 -0.36398E-16 0 0 44 -0.50714E-08 -0.27339E-16 -0.50714E-08 -0.27339E-16 0 0 45 0.70779E-05 -0.12176E-16 0.70779E-05 -0.12176E-16 0 0 46 -0.13979E-05 -0.29236E-17 -0.13979E-05 -0.29236E-17 0 0 47 0.67415E-05 0.31968E-17 0.67415E-05 0.31968E-17 0 0 48 -0.33081E-05 0.41610E-16 -0.33081E-05 0.41610E-16 0 0 49 0.66412E-05 0.59816E-16 0.66412E-05 0.59816E-16 0 0 50 -0.39389E-05 0.30324E-16 -0.39389E-05 0.30324E-16 0 0 51 0.61172E-05 0.25835E-16 0.61172E-05 0.25835E-16 0 0 52 -0.43675E-05 0.22986E-16 -0.43675E-05 0.22986E-16 0 0 53 0.62813E-05 0.21280E-16 0.62813E-05 0.21280E-16 0 0 54 -0.47800E-05 0.00000E+00 -0.47800E-05 0.00000E+00 0 0 55 0.62813E-05 -0.18954E-16 0.62813E-05 -0.18954E-16 0 0 56 -0.43675E-05 -0.20082E-16 -0.43675E-05 -0.20082E-16 0 0 57 0.61172E-05 -0.25917E-16 0.61172E-05 -0.25917E-16 0 0 58 -0.39389E-05 -0.29011E-16 -0.39389E-05 -0.29011E-16 0 0 59 0.66412E-05 -0.60618E-16 0.66412E-05 -0.60618E-16 0 0 60 -0.33081E-05 -0.41427E-16 -0.33081E-05 -0.41427E-16 0 0 61 0.67415E-05 -0.45478E-17 0.67415E-05 -0.45478E-17 0 0 62 -0.13979E-05 0.40800E-17 -0.13979E-05 0.40800E-17 0 0 63 0.70779E-05 0.12137E-16 0.70779E-05 0.12137E-16 0 0 64 -0.50714E-08 0.24949E-16 -0.50714E-08 0.24949E-16 0 0 65 0.87476E-05 0.32727E-16 0.87476E-05 0.32727E-16 0 0 66 0.27562E-05 0.97861E-17 0.27562E-05 0.97861E-17 0 0 67 0.87975E-05 -0.21650E-18 0.87975E-05 -0.21650E-18 0 0 68 0.74015E-05 0.93988E-17 0.74015E-05 0.93988E-17 0 0 69 0.11288E-04 -0.25169E-17 0.11288E-04 -0.25169E-17 0 0 70 0.99080E-05 -0.12978E-16 0.99080E-05 -0.12978E-16 0 0 71 0.14364E-04 -0.15168E-16 0.14364E-04 -0.15168E-16 0 0 72 0.18011E-04 -0.28396E-16 0.18011E-04 -0.28396E-16 0 0 73 0.13632E-04 0.94145E-17 0.13632E-04 0.94145E-17 0 0 74 0.24660E-04 0.81272E-17 0.24660E-04 0.81272E-17 0 0 75 0.21440E-04 0.58224E-17 0.21440E-04 0.58224E-17 0 0 76 0.28046E-04 0.28093E-16 0.28046E-04 0.28093E-16 0 0 77 0.20926E-04 0.18546E-16 0.20926E-04 0.18546E-16 0 0 78 0.44513E-04 0.19372E-16 0.44513E-04 0.19372E-16 0 0 79 0.19582E-04 0.94567E-17 0.19582E-04 0.94567E-17 0 0 80 0.41248E-04 -0.98827E-17 0.41248E-04 -0.98827E-17 0 0 81 0.33560E-04 0.00000E+00 0.33560E-04 0.00000E+00 0 0 82 0.45911E-04 -0.79890E-17 0.45911E-04 -0.79890E-17 0 0 83 0.11283E-04 -0.48037E-17 0.11283E-04 -0.48037E-17 0 0 84 0.61230E-04 0.41482E-16 0.61230E-04 0.41482E-16 0 0 85 0.16031E-04 0.69420E-16 0.16031E-04 0.69420E-16 0 0 86 0.20454E-04 0.35437E-16 0.20454E-04 0.35437E-16 0 0 87 0.14822E-04 0.22024E-16 0.14822E-04 0.22024E-16 0 0 88 0.34303E-04 0.21038E-16 0.34303E-04 0.21038E-16 0 0 89 -0.49762E-04 0.18700E-16 -0.49762E-04 0.18700E-16 0 0 90 -0.50284E-05 0.12040E-16 -0.50284E-05 0.12040E-16 0 0 91 -0.20280E-04 0.14676E-17 -0.20280E-04 0.14676E-17 0 0 92 -0.10074E-03 0.81831E-18 -0.10074E-03 0.81831E-18 0 0 93 -0.11012E-03 0.92036E-17 -0.11012E-03 0.92036E-17 0 0 94 0.24377E-04 0.13339E-16 0.24377E-04 0.13339E-16 0 0 95 -0.34129E-03 0.16988E-16 -0.34129E-03 0.16988E-16 0 0 96 0.54397E-04 0.17810E-16 0.54397E-04 0.17810E-16 0 0 97 -0.38572E-03 -0.90401E-17 -0.38572E-03 -0.90401E-17 0 0 98 0.30684E-03 0.23945E-17 0.30684E-03 0.23945E-17 0 0 99 -0.83326E-03 -0.12160E-16 -0.83326E-03 -0.12160E-16 0 0100 0.72428E-03 0.24896E-16 0.72428E-03 0.24896E-16 0 0101 0.10220E-03 0.31310E-16 0.10220E-03 0.31310E-16 0 0102 0.24616E-02 0.38075E-17 0.24616E-02 0.38075E-17 0 0103 -0.31233E-02 0.24442E-16 -0.31233E-02 0.24442E-16 0 0104 0.86438E-02 0.29575E-16 0.86438E-02 0.29575E-16 0 0105 0.82268E-02 0.35526E-17 0.82268E-02 0.35526E-17 0 0106 0.27344E-01 0.19320E-16 0.27344E-01 0.19320E-16 0 0107 0.86654E-01 -0.22331E-16 0.86654E-01 -0.22331E-16 v-mean, v0,u0 (1.656011068634287E-002,-6.101122158897145E-018) (8.933298960561546E-004,-6.101122158897145E-018) (403.358378599679,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -525.294878 1880.257601 SPHERE CHARGE L= 2 : 0.000064 -0.000133 SPHERE CHARGE L= 3 : 0.007128 0.004074 SPHERE CHARGE L= 4 : 0.000388 -0.000109 SPHERE CHARGE L= 4 : 0.000053 -0.000014 SPHERE CHARGE L= 5 : 0.000001 -0.000005 SPHERE CHARGE L= 6 : 0.000002 -0.000001 SPHERE CHARGE L= 6 : 0.000136 0.000158 SPHERE CHARGE TOTAL= -525.287107 SPHERE= 2 Fe L= 0 : -525.294878 1880.257601 SPHERE CHARGE L= 2 : 0.000064 -0.000133 SPHERE CHARGE L= 3 : 0.007128 0.004074 SPHERE CHARGE L= 4 : 0.000388 -0.000109 SPHERE CHARGE L= 4 : 0.000053 -0.000014 SPHERE CHARGE L= 5 : 0.000001 -0.000005 SPHERE CHARGE L= 6 : 0.000002 -0.000001 SPHERE CHARGE L= 6 : 0.000136 0.000158 SPHERE CHARGE TOTAL= -525.287107 SPHERE= 3 As L= 0 : -938.107012 3392.347957 SPHERE CHARGE L= 1 : 0.000613 0.000260 SPHERE CHARGE L= 2 : -0.000003 -0.000013 SPHERE CHARGE L= 3 : 0.000244 -0.000251 SPHERE CHARGE L= 4 : 0.000084 0.000078 SPHERE CHARGE L= 4 : 0.000034 0.000027 SPHERE CHARGE L= 5 : 0.000002 0.000003 SPHERE CHARGE L= 5 : 0.000040 0.000056 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000006 0.000009 SPHERE CHARGE TOTAL= -938.105990 SPHERE= 4 As L= 0 : -938.107012 3392.347957 SPHERE CHARGE L= 1 : 0.000613 0.000260 SPHERE CHARGE L= 2 : -0.000003 -0.000013 SPHERE CHARGE L= 3 : 0.000244 -0.000251 SPHERE CHARGE L= 4 : 0.000084 0.000078 SPHERE CHARGE L= 4 : 0.000034 0.000027 SPHERE CHARGE L= 5 : 0.000002 0.000003 SPHERE CHARGE L= 5 : 0.000040 0.000056 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000006 0.000009 SPHERE CHARGE TOTAL= -938.105990 SPHERE= 5 Na L= 0 : -76.803940 206.779408 SPHERE CHARGE L= 1 : 0.000126 -0.000300 SPHERE CHARGE L= 2 : 0.000017 -0.000006 SPHERE CHARGE L= 3 : 0.000287 0.000039 SPHERE CHARGE L= 4 : 0.000007 0.000008 SPHERE CHARGE L= 4 : 0.000108 0.000057 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 -0.000031 SPHERE CHARGE L= 6 : -0.000003 -0.000009 SPHERE CHARGE L= 6 : -0.000001 -0.000001 SPHERE CHARGE TOTAL= -76.803395 SPHERE= 6 Na L= 0 : -76.803940 206.779408 SPHERE CHARGE L= 1 : 0.000126 -0.000300 SPHERE CHARGE L= 2 : 0.000017 -0.000006 SPHERE CHARGE L= 3 : 0.000287 0.000039 SPHERE CHARGE L= 4 : 0.000007 0.000008 SPHERE CHARGE L= 4 : 0.000108 0.000057 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 -0.000031 SPHERE CHARGE L= 6 : -0.000003 -0.000009 SPHERE CHARGE L= 6 : -0.000001 -0.000001 SPHERE CHARGE TOTAL= -76.803395 PLANE WAVE CONTRIBUTION TOTAL= -0.180166 2. CONSTANT TERMS (H) SPHERE 1 Fe = -13.581478 SPHERE 2 As = -34.914679 SPHERE 3 Na = -5.501210 -------------------------------------------------------------------------------- TOTAL VALUE = -3134.570519 (H) :DEN : DENSITY INTEGRALS = -6269.141037 :DEN : DENSITY INTEGRALS = -6269.141037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39352 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.7 57. PERCENT TIME XCPOT INTERST : 1.0 32. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.1 3. PERCENT