-------------------------------------------------- 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 = 28 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 = 0.212941831 0.000000000 L= 2 M= 0 SPHERE MM = 0.021313844 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.626040289 L= 4 M= 0 SPHERE MM = 0.353768502 0.000000000 L= 4 M= 4 SPHERE MM = 0.016556076 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.266035156 L= 6 M= 0 SPHERE MM = -0.043664622 0.000000000 L= 6 M= 4 SPHERE MM = 0.911492631 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.626040289 L= 4 M=-4 SPHERE MM = 0.016556076 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.266035156 L= 6 M=-4 SPHERE MM = 0.911492631 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.617153884 0.000000000 L= 1 M= 0 SPHERE MM = -0.043002316 0.000000000 L= 2 M= 0 SPHERE MM = -0.039760103 0.000000000 L= 3 M= 0 SPHERE MM = 0.182327562 0.000000000 L= 4 M= 0 SPHERE MM = 0.119699509 0.000000000 L= 4 M= 4 SPHERE MM = -0.039006562 0.000000000 L= 5 M= 0 SPHERE MM = 0.055273405 0.000000000 L= 5 M= 4 SPHERE MM = -0.087692950 0.000000000 L= 6 M= 0 SPHERE MM = -0.028328742 0.000000000 L= 6 M= 4 SPHERE MM = -0.070640869 0.000000000 L= 4 M=-4 SPHERE MM = -0.039006562 0.000000000 L= 5 M=-4 SPHERE MM = -0.087692950 0.000000000 L= 6 M=-4 SPHERE MM = -0.070640869 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 SPHERE MM = 0.110666137 0.000000000 L= 1 M= 0 SPHERE MM = 0.038698608 0.000000000 L= 2 M= 0 SPHERE MM = -0.091318882 0.000000000 L= 3 M= 0 SPHERE MM = -0.385882811 0.000000000 L= 4 M= 0 SPHERE MM = -0.260235666 0.000000000 L= 4 M= 4 SPHERE MM = 0.276757092 0.000000000 L= 5 M= 0 SPHERE MM = -0.208412052 0.000000000 L= 5 M= 4 SPHERE MM = -0.196829760 0.000000000 L= 6 M= 0 SPHERE MM = -0.388476440 0.000000000 L= 6 M= 4 SPHERE MM = -0.095815521 0.000000000 L= 4 M=-4 SPHERE MM = 0.276757092 0.000000000 L= 5 M=-4 SPHERE MM = -0.196829760 0.000000000 L= 6 M=-4 SPHERE MM = -0.095815521 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.761003805 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.036830169 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.610716885 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.404806635 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.016002594 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.252083928 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.042725192 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.895418831 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.610716885 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.016002594 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.252083928 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.895418831 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.038288211 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.040146356 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.042146626 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.186366453 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.117439125 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.037814587 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.054704997 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.085719497 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.027898341 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.070243964 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.037814587 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.085719497 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.070243964 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.846 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.212452244 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.036536297 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.089546578 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.384477577 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.259284553 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.275934157 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.209053664 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.194980552 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.384889793 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.099894403 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.275934157 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.194980552 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.099894403 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.973945636 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.015516325 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.015323404 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.051038133 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.032558670 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.013951228 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000939430 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.016073800 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.015323404 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.032558670 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.013951228 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.016073800 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.655442095 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.002855961 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002386523 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.004038891 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.002260384 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001191976 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000568408 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001973454 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000430402 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000396904 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001191976 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001973454 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000396904 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.846 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.323118382 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.002162311 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001772304 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.001405234 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000951114 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000822936 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000641612 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001849208 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.003586647 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.004078881 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000822936 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001849208 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.004078881 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 = 0.37470E+00 :EFG001: EFG = 0.63679 *10**21 V / m**2 V20 TOT/SRF= 0.55147 0.01807 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 -0.31839 0.00000 0.00000 -0.31839 0.00000 0.00000 0.00000 -0.31839 0.00000 0.00000 -0.31839 0.00000 0.00000 0.00000 0.63679 0.00000 0.00000 0.63679 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 = 0.13590E+00 :EFG002: EFG = -4.93905 *10**21 V / m**2 V20 TOT/SRF= -4.27734 -0.00237 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 2.46952 0.00000 0.00000 2.46952 0.00000 0.00000 0.00000 2.46952 0.00000 0.00000 2.46952 0.00000 0.00000 0.00000 -4.93905 0.00000 0.00000 -4.93905 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 = 0.49471E+00 :EFG003: EFG = -0.12928 *10**21 V / m**2 V20 TOT/SRF= -0.11196 -0.02425 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 0.06464 0.00000 0.00000 0.06464 0.00000 0.00000 0.00000 0.06464 0.00000 0.00000 0.06464 0.00000 0.00000 0.00000 -0.12928 0.00000 0.00000 -0.12928 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 -0.73052 -0.72527 -0.00525 4 -0.71950 -0.71694 -0.00257 6 -0.70187 -0.70414 0.00227 8 -0.68532 -0.69263 0.00731 10 -0.67759 -0.68738 0.00979 12 -0.68233 -0.69059 0.00826 14 -0.69730 -0.70091 0.00362 16 -0.71546 -0.71394 -0.00151 18 -0.72870 -0.72388 -0.00482 20 -0.73163 -0.72613 -0.00550 22 -0.72312 -0.71964 -0.00348 24 -0.70651 -0.70745 0.00093 26 -0.68889 -0.69508 0.00618 28 -0.67840 -0.68793 0.00953 30 -0.67999 -0.68901 0.00901 32 -0.69293 -0.69786 0.00494 34 -0.71108 -0.71075 -0.00034 36 -0.72621 -0.72198 -0.00423 38 -0.83770 -0.83093 -0.00677 40 -0.81919 -0.81084 -0.00835 42 -0.76957 -0.76156 -0.00801 44 -0.70755 -0.70794 0.00039 46 -0.66405 -0.67293 0.00888 48 -0.65894 -0.66878 0.00984 50 -0.69373 -0.69676 0.00303 52 -0.75415 -0.74752 -0.00663 54 -0.80921 -0.80040 -0.00881 56 -0.83651 -0.82961 -0.00690 58 -0.82716 -0.81938 -0.00778 60 -0.78412 -0.77534 -0.00878 62 -0.72260 -0.72034 -0.00226 64 -0.67166 -0.67907 0.00741 66 -0.65638 -0.66668 0.01030 68 -0.68164 -0.68707 0.00543 70 -0.73832 -0.73365 -0.00467 72 -0.79744 -0.78843 -0.00901 74 -0.83297 -0.82572 -0.00726 76 -0.89878 -0.90634 0.00756 78 -0.84307 -0.84313 0.00005 80 -0.75439 -0.75306 -0.00134 82 -0.67780 -0.67960 0.00181 84 -0.65111 -0.64856 -0.00255 86 -0.66640 -0.66734 0.00094 88 -0.73183 -0.73174 -0.00009 90 -0.82268 -0.82128 -0.00140 92 -0.88953 -0.89550 0.00597 94 -0.90444 -0.91303 0.00859 96 -0.86131 -0.86327 0.00196 98 -0.77764 -0.77552 -0.00213 100 -0.69274 -0.69461 0.00188 102 -0.65346 -0.65172 -0.00174 104 -0.65842 -0.65800 -0.00041 106 -0.71097 -0.71211 0.00114 108 -0.80066 -0.79850 -0.00217 110 -0.87692 -0.88095 0.00402 112 -0.90795 -0.91104 0.00309 114 -0.87844 -0.88081 0.00237 116 -0.80394 -0.80471 0.00077 118 -0.71762 -0.71820 0.00058 120 -0.66542 -0.65922 -0.00620 122 -0.66023 -0.65207 -0.00816 124 -0.69989 -0.69960 -0.00029 126 -0.78176 -0.78247 0.00071 128 -0.86299 -0.86493 0.00194 130 -0.90603 -0.90908 0.00305 132 -0.89102 -0.89372 0.00270 134 -0.82524 -0.82629 0.00105 136 -0.73773 -0.73860 0.00086 138 -0.67364 -0.66972 -0.00392 140 -0.65775 -0.64845 -0.00931 142 -0.68513 -0.68330 -0.00183 144 -0.75941 -0.76022 0.00081 146 -0.84509 -0.84657 0.00147 148 -0.90032 -0.90324 0.00292 150 -0.83811 -0.83094 -0.00717 152 -0.81586 -0.81514 -0.00073 154 -0.77122 -0.77129 0.00007 156 -0.70910 -0.71074 0.00164 158 -0.66892 -0.67622 0.00730 160 -0.69445 -0.69783 0.00338 162 -0.75667 -0.75638 -0.00030 164 -0.80686 -0.80703 0.00017 166 -0.83456 -0.82898 -0.00559 168 -0.84027 -0.83201 -0.00826 170 -0.82345 -0.82135 -0.00210 172 -0.78450 -0.78495 0.00045 174 -0.72500 -0.72534 0.00035 176 -0.67348 -0.68002 0.00654 178 -0.68223 -0.68738 0.00514 180 -0.74111 -0.74082 -0.00029 182 -0.79640 -0.79695 0.00055 184 -0.82967 -0.82587 -0.00380 186 -0.73659 -0.73956 0.00297 188 -0.75721 -0.75765 0.00044 190 -0.78362 -0.78335 -0.00027 192 -0.77654 -0.77610 -0.00044 194 -0.74564 -0.74734 0.00170 196 -0.74001 -0.74247 0.00247 198 -0.76952 -0.76918 -0.00033 200 -0.78547 -0.78530 -0.00017 202 -0.76554 -0.76538 -0.00016 204 -0.73813 -0.74087 0.00274 206 -0.74920 -0.75046 0.00126 208 -0.77942 -0.77901 -0.00041 210 -0.78180 -0.78145 -0.00034 212 -0.75310 -0.75393 0.00083 214 -0.73698 -0.73989 0.00291 216 -0.76140 -0.76150 0.00010 218 -0.78485 -0.78464 -0.00020 220 -0.77321 -0.77279 -0.00042 222 -0.74254 -0.74465 0.00211 224 -0.67737 -0.68328 0.00591 226 -0.73308 -0.73302 -0.00006 228 -0.79063 -0.79118 0.00055 230 -0.82673 -0.82380 -0.00292 232 -0.84082 -0.83226 -0.00855 234 -0.83228 -0.82758 -0.00470 236 -0.80181 -0.80224 0.00043 238 -0.74900 -0.74864 -0.00036 240 -0.68797 -0.69225 0.00428 242 -0.67064 -0.67765 0.00701 244 -0.71696 -0.71788 0.00092 246 -0.77803 -0.77830 0.00028 248 -0.81983 -0.81847 -0.00136 250 -0.83937 -0.83157 -0.00779 252 -0.83651 -0.83008 -0.00642 254 -0.81154 -0.81133 -0.00021 256 -0.76409 -0.76395 -0.00014 258 -0.70155 -0.70402 0.00248 260 -0.65745 -0.64799 -0.00946 262 -0.67897 -0.67615 -0.00283 264 -0.74843 -0.74929 0.00086 266 -0.83538 -0.83663 0.00125 268 -0.89610 -0.89892 0.00282 270 -0.90363 -0.90663 0.00300 272 -0.85432 -0.85603 0.00171 274 -0.77056 -0.77131 0.00075 276 -0.69212 -0.69114 -0.00098 278 -0.65867 -0.64981 -0.00886 280 -0.66913 -0.66407 -0.00507 282 -0.72743 -0.72821 0.00078 284 -0.81474 -0.81562 0.00088 286 -0.88512 -0.88766 0.00255 288 -0.90747 -0.91055 0.00308 290 -0.87105 -0.87321 0.00217 292 -0.79292 -0.79363 0.00071 294 -0.70842 -0.70865 0.00023 296 -0.66247 -0.65521 -0.00726 298 -0.65559 -0.65447 -0.00111 300 -0.70147 -0.70307 0.00160 302 -0.78923 -0.78699 -0.00225 304 -0.86947 -0.87246 0.00299 306 -0.90587 -0.91473 0.00886 308 -0.88363 -0.88866 0.00503 310 -0.81184 -0.80996 -0.00188 312 -0.72112 -0.72168 0.00056 314 -0.66200 -0.66230 0.00029 316 -0.65198 -0.64975 -0.00224 318 -0.68483 -0.68678 0.00195 320 -0.76599 -0.76418 -0.00181 322 -0.85249 -0.85346 0.00097 324 -0.90208 -0.91023 0.00815 326 -0.89459 -0.90142 0.00682 328 -0.83312 -0.83237 -0.00075 330 -0.74296 -0.74222 -0.00074 332 -0.67166 -0.67311 0.00146 334 -0.65606 -0.66642 0.01036 336 -0.67637 -0.68284 0.00648 338 -0.73042 -0.72690 -0.00351 340 -0.79096 -0.78200 -0.00896 342 -0.83035 -0.82284 -0.00751 344 -0.83503 -0.82798 -0.00705 346 -0.80353 -0.79458 -0.00895 348 -0.74626 -0.74054 -0.00572 350 -0.68744 -0.69171 0.00427 352 -0.65734 -0.66747 0.01013 354 -0.66755 -0.67576 0.00821 356 -0.71496 -0.71400 -0.00095 358 -0.77698 -0.76851 -0.00847 360 -0.82343 -0.81537 -0.00807 362 -0.83740 -0.83060 -0.00680 364 -0.81444 -0.80583 -0.00860 366 -0.76194 -0.75455 -0.00739 368 -0.70045 -0.70218 0.00172 370 -0.66118 -0.67060 0.00943 372 -0.67910 -0.68840 0.00930 374 -0.69086 -0.69643 0.00557 376 -0.70881 -0.70910 0.00029 378 -0.72474 -0.72086 -0.00388 380 -0.73191 -0.72635 -0.00556 382 -0.72754 -0.72299 -0.00455 384 -0.71330 -0.71236 -0.00094 386 -0.69508 -0.69936 0.00428 388 -0.68107 -0.68974 0.00866 390 -0.67789 -0.68759 0.00969 392 -0.68704 -0.69381 0.00676 394 -0.70419 -0.70579 0.00160 396 -0.72137 -0.71833 -0.00304 398 -0.73117 -0.72577 -0.00540 400 -0.72970 -0.72464 -0.00506 402 -0.71753 -0.71547 -0.00206 404 -0.69957 -0.70251 0.00294 406 -0.68375 -0.69155 0.00781 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.44294E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.410 and MAX DIFF: 0.44294E-02 0.10362E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.86768 -0.86770 0.00002 4 -0.86770 -0.86769 -0.00002 6 -0.86771 -0.86768 -0.00003 8 -0.86770 -0.86769 0.00000 10 -0.86768 -0.86770 0.00002 12 -0.86769 -0.86770 0.00000 14 -0.86771 -0.86768 -0.00003 16 -0.86771 -0.86768 -0.00003 18 -0.86769 -0.86770 0.00001 20 -0.86768 -0.86770 0.00002 22 -0.86770 -0.86769 -0.00001 24 -0.86771 -0.86768 -0.00003 26 -0.86770 -0.86769 -0.00001 28 -0.86768 -0.86770 0.00002 30 -0.86769 -0.86770 0.00001 32 -0.86771 -0.86768 -0.00002 34 -0.86771 -0.86768 -0.00003 36 -0.86769 -0.86769 0.00000 38 -0.85365 -0.85407 0.00042 40 -0.85387 -0.85394 0.00007 42 -0.85418 -0.85375 -0.00043 44 -0.85410 -0.85381 -0.00029 46 -0.85375 -0.85402 0.00027 48 -0.85369 -0.85405 0.00036 50 -0.85401 -0.85386 -0.00016 52 -0.85421 -0.85374 -0.00047 54 -0.85397 -0.85388 -0.00008 56 -0.85367 -0.85406 0.00040 58 -0.85379 -0.85399 0.00021 60 -0.85413 -0.85378 -0.00035 62 -0.85416 -0.85377 -0.00040 64 -0.85383 -0.85397 0.00014 66 -0.85366 -0.85407 0.00042 68 -0.85392 -0.85391 -0.00001 70 -0.85420 -0.85374 -0.00046 72 -0.85406 -0.85383 -0.00023 74 -0.85371 -0.85404 0.00032 76 -0.83543 -0.83623 0.00080 78 -0.83654 -0.83618 -0.00036 80 -0.83700 -0.83616 -0.00084 82 -0.83609 -0.83620 0.00011 84 -0.83525 -0.83624 0.00099 86 -0.83580 -0.83621 0.00042 88 -0.83688 -0.83616 -0.00071 90 -0.83678 -0.83617 -0.00061 92 -0.83566 -0.83622 0.00056 94 -0.83528 -0.83624 0.00095 96 -0.83625 -0.83619 -0.00005 98 -0.83703 -0.83616 -0.00087 100 -0.83640 -0.83619 -0.00021 102 -0.83535 -0.83623 0.00089 104 -0.83554 -0.83622 0.00069 106 -0.83667 -0.83617 -0.00049 108 -0.83695 -0.83616 -0.00079 110 -0.83594 -0.83621 0.00026 112 -0.82246 -0.82263 0.00018 114 -0.82354 -0.82353 -0.00001 116 -0.82508 -0.82480 -0.00028 118 -0.82464 -0.82444 -0.00020 120 -0.82292 -0.82302 0.00010 122 -0.82263 -0.82278 0.00015 124 -0.82423 -0.82410 -0.00013 126 -0.82520 -0.82489 -0.00031 128 -0.82400 -0.82391 -0.00009 130 -0.82254 -0.82270 0.00016 132 -0.82311 -0.82317 0.00007 134 -0.82482 -0.82458 -0.00024 136 -0.82497 -0.82470 -0.00026 138 -0.82331 -0.82334 0.00003 140 -0.82248 -0.82265 0.00017 142 -0.82377 -0.82372 -0.00005 144 -0.82516 -0.82486 -0.00030 146 -0.82445 -0.82428 -0.00017 148 -0.82276 -0.82289 0.00013 150 -0.82517 -0.82460 -0.00057 152 -0.82562 -0.82593 0.00032 154 -0.82580 -0.82650 0.00070 156 -0.82544 -0.82540 -0.00004 158 -0.82509 -0.82438 -0.00072 160 -0.82532 -0.82504 -0.00028 162 -0.82575 -0.82634 0.00060 164 -0.82571 -0.82623 0.00052 166 -0.82527 -0.82488 -0.00039 168 -0.82511 -0.82442 -0.00069 170 -0.82550 -0.82558 0.00008 172 -0.82581 -0.82653 0.00072 174 -0.82556 -0.82576 0.00020 176 -0.82514 -0.82450 -0.00064 178 -0.82522 -0.82473 -0.00049 180 -0.82567 -0.82609 0.00042 182 -0.82578 -0.82643 0.00066 184 -0.82538 -0.82522 -0.00016 186 -0.84977 -0.84971 -0.00007 188 -0.84632 -0.84652 0.00020 190 -0.84193 -0.84198 0.00005 192 -0.84310 -0.84326 0.00016 194 -0.84825 -0.84834 0.00008 196 -0.84920 -0.84919 0.00000 198 -0.84427 -0.84448 0.00021 200 -0.84162 -0.84164 0.00001 202 -0.84493 -0.84515 0.00022 204 -0.84951 -0.84948 -0.00004 206 -0.84765 -0.84778 0.00013 208 -0.84262 -0.84275 0.00012 210 -0.84223 -0.84231 0.00009 212 -0.84700 -0.84717 0.00017 214 -0.84971 -0.84965 -0.00006 216 -0.84562 -0.84584 0.00022 218 -0.84172 -0.84175 0.00003 220 -0.84365 -0.84384 0.00019 222 -0.84877 -0.84881 0.00004 224 -0.88742 -0.88780 0.00039 226 -0.87344 -0.87313 -0.00031 228 -0.86801 -0.86695 -0.00106 230 -0.87887 -0.87902 0.00014 232 -0.88991 -0.89028 0.00038 234 -0.88265 -0.88296 0.00031 236 -0.86944 -0.86861 -0.00083 238 -0.87055 -0.86989 -0.00067 240 -0.88442 -0.88477 0.00036 242 -0.88939 -0.88977 0.00038 244 -0.87698 -0.87699 0.00002 246 -0.86772 -0.86661 -0.00112 248 -0.87515 -0.87501 -0.00014 250 -0.88855 -0.88894 0.00039 252 -0.88602 -0.88640 0.00038 254 -0.87190 -0.87141 -0.00049 256 -0.86859 -0.86763 -0.00097 258 -0.88079 -0.88103 0.00024 260 -0.92037 -0.92025 -0.00012 262 -0.90876 -0.90885 0.00009 264 -0.89255 -0.89265 0.00010 266 -0.89707 -0.89722 0.00015 268 -0.91537 -0.91535 -0.00002 270 -0.91850 -0.91841 -0.00009 272 -0.90142 -0.90158 0.00016 274 -0.89134 -0.89142 0.00008 276 -0.90383 -0.90397 0.00014 278 -0.91953 -0.91942 -0.00011 280 -0.91336 -0.91338 0.00001 282 -0.89524 -0.89538 0.00014 284 -0.89372 -0.89384 0.00012 286 -0.91114 -0.91119 0.00005 288 -0.92016 -0.92004 -0.00012 290 -0.90630 -0.90642 0.00012 292 -0.89175 -0.89183 0.00008 294 -0.89915 -0.89931 0.00016 296 -0.91710 -0.91704 -0.00006 298 -0.91543 -0.91470 -0.00074 300 -0.90307 -0.90366 0.00059 302 -0.89781 -0.89901 0.00120 304 -0.90805 -0.90809 0.00003 306 -0.91750 -0.91656 -0.00094 308 -0.91138 -0.91106 -0.00032 310 -0.89923 -0.90026 0.00103 312 -0.90031 -0.90122 0.00090 314 -0.91290 -0.91242 -0.00048 316 -0.91708 -0.91618 -0.00090 318 -0.90634 -0.90656 0.00022 320 -0.89752 -0.89875 0.00123 322 -0.90466 -0.90507 0.00041 324 -0.91638 -0.91555 -0.00083 326 -0.91426 -0.91364 -0.00062 328 -0.90161 -0.90236 0.00076 330 -0.89839 -0.89952 0.00113 332 -0.90975 -0.90960 -0.00015 334 -0.88510 -0.88413 -0.00096 336 -0.88262 -0.88221 -0.00041 338 -0.87908 -0.87948 0.00040 340 -0.88008 -0.88025 0.00017 342 -0.88403 -0.88331 -0.00073 344 -0.88470 -0.88382 -0.00088 346 -0.88103 -0.88099 -0.00005 348 -0.87881 -0.87927 0.00047 350 -0.88156 -0.88139 -0.00017 352 -0.88492 -0.88399 -0.00092 354 -0.88360 -0.88297 -0.00063 356 -0.87968 -0.87994 0.00027 358 -0.87934 -0.87968 0.00034 360 -0.88313 -0.88261 -0.00052 362 -0.88505 -0.88410 -0.00095 364 -0.88209 -0.88180 -0.00029 366 -0.87890 -0.87934 0.00045 368 -0.88054 -0.88060 0.00007 370 -0.88440 -0.88359 -0.00081 372 -0.84985 -0.85006 0.00021 374 -0.84965 -0.84992 0.00028 376 -0.84956 -0.84987 0.00030 378 -0.84973 -0.84998 0.00025 380 -0.84989 -0.85009 0.00020 382 -0.84978 -0.85002 0.00023 384 -0.84958 -0.84988 0.00030 386 -0.84960 -0.84989 0.00029 388 -0.84981 -0.85004 0.00023 390 -0.84988 -0.85008 0.00020 392 -0.84970 -0.84996 0.00026 394 -0.84956 -0.84986 0.00031 396 -0.84967 -0.84994 0.00027 398 -0.84987 -0.85008 0.00021 400 -0.84983 -0.85005 0.00022 402 -0.84962 -0.84991 0.00028 404 -0.84957 -0.84987 0.00030 406 -0.84976 -0.85000 0.00024 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.45943E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.140 and MAX DIFF: 0.45943E-03 0.12308E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.55524 -0.55386 -0.00138 4 -0.55541 -0.55388 -0.00153 6 -0.55549 -0.55389 -0.00160 8 -0.55534 -0.55387 -0.00147 10 -0.55521 -0.55385 -0.00136 12 -0.55530 -0.55387 -0.00143 14 -0.55547 -0.55389 -0.00158 16 -0.55545 -0.55389 -0.00157 18 -0.55527 -0.55386 -0.00141 20 -0.55522 -0.55385 -0.00136 22 -0.55537 -0.55388 -0.00149 24 -0.55549 -0.55389 -0.00160 26 -0.55539 -0.55388 -0.00151 28 -0.55523 -0.55386 -0.00137 30 -0.55526 -0.55386 -0.00140 32 -0.55544 -0.55388 -0.00155 34 -0.55548 -0.55389 -0.00159 36 -0.55532 -0.55387 -0.00145 38 -0.56520 -0.56705 0.00185 40 -0.56670 -0.56792 0.00123 42 -0.56931 -0.56916 -0.00015 44 -0.56852 -0.56881 0.00029 46 -0.56580 -0.56743 0.00162 48 -0.56542 -0.56719 0.00178 50 -0.56781 -0.56848 0.00067 52 -0.56952 -0.56926 -0.00027 54 -0.56743 -0.56830 0.00087 56 -0.56530 -0.56712 0.00182 58 -0.56606 -0.56758 0.00151 60 -0.56883 -0.56895 0.00012 62 -0.56910 -0.56907 -0.00003 64 -0.56636 -0.56774 0.00138 66 -0.56522 -0.56707 0.00185 68 -0.56706 -0.56811 0.00105 70 -0.56945 -0.56922 -0.00023 72 -0.56818 -0.56865 0.00048 74 -0.56559 -0.56730 0.00171 76 -0.58012 -0.58357 0.00344 78 -0.59615 -0.59534 -0.00082 80 -0.60417 -0.60030 -0.00387 82 -0.58892 -0.59062 0.00169 84 -0.57850 -0.58158 0.00308 86 -0.58454 -0.58745 0.00291 88 -0.60199 -0.59896 -0.00303 90 -0.60033 -0.59794 -0.00239 92 -0.58274 -0.58600 0.00326 94 -0.57879 -0.58199 0.00320 96 -0.59134 -0.59224 0.00090 98 -0.60462 -0.60057 -0.00405 100 -0.59378 -0.59383 0.00005 102 -0.57931 -0.58266 0.00334 104 -0.58126 -0.58469 0.00343 106 -0.59837 -0.59672 -0.00164 108 -0.60329 -0.59976 -0.00353 110 -0.58663 -0.58900 0.00238 112 -0.57196 -0.57006 -0.00190 114 -0.59605 -0.59640 0.00036 116 -0.63715 -0.63384 -0.00331 118 -0.62599 -0.62328 -0.00271 120 -0.58011 -0.58139 0.00128 122 -0.57425 -0.57430 0.00005 124 -0.61496 -0.61321 -0.00175 126 -0.64008 -0.63669 -0.00340 128 -0.60877 -0.60767 -0.00109 130 -0.57284 -0.57197 -0.00087 132 -0.58463 -0.58594 0.00130 134 -0.63053 -0.62753 -0.00300 136 -0.63428 -0.63108 -0.00319 138 -0.59004 -0.59099 0.00096 140 -0.57215 -0.57054 -0.00161 142 -0.60238 -0.60202 -0.00036 144 -0.63910 -0.63573 -0.00337 146 -0.62075 -0.61846 -0.00229 148 -0.57663 -0.57747 0.00084 150 -0.53442 -0.53417 -0.00024 152 -0.61022 -0.61102 0.00080 154 -0.63719 -0.64340 0.00621 156 -0.58134 -0.58020 -0.00115 158 -0.52680 -0.52118 -0.00562 160 -0.56009 -0.55952 -0.00057 162 -0.63023 -0.63469 0.00446 164 -0.62477 -0.62802 0.00326 166 -0.55009 -0.55005 -0.00004 168 -0.52754 -0.52386 -0.00369 170 -0.59167 -0.59080 -0.00087 172 -0.63860 -0.64520 0.00659 174 -0.60137 -0.60117 -0.00019 176 -0.52985 -0.52823 -0.00162 178 -0.54131 -0.54151 0.00020 180 -0.61806 -0.62006 0.00199 182 -0.63439 -0.63987 0.00547 184 -0.57068 -0.56967 -0.00101 186 -0.46166 -0.45748 -0.00417 188 -0.51451 -0.51237 -0.00214 190 -0.58833 -0.59038 0.00205 192 -0.57004 -0.56837 -0.00168 194 -0.47637 -0.48108 0.00471 196 -0.46140 -0.46631 0.00491 198 -0.55099 -0.54738 -0.00361 200 -0.59300 -0.59630 0.00330 202 -0.53971 -0.53585 -0.00386 204 -0.45988 -0.46146 0.00158 206 -0.48820 -0.49056 0.00237 208 -0.57758 -0.57722 -0.00036 210 -0.58370 -0.58463 0.00093 212 -0.50122 -0.50109 -0.00013 214 -0.46086 -0.45848 -0.00238 216 -0.52746 -0.52407 -0.00339 218 -0.59144 -0.59431 0.00287 220 -0.56115 -0.55832 -0.00282 222 -0.46701 -0.47292 0.00591 224 -0.41742 -0.42615 0.00873 226 -0.48266 -0.48054 -0.00212 228 -0.50811 -0.50346 -0.00466 230 -0.45518 -0.45872 0.00354 232 -0.42390 -0.41695 -0.00695 234 -0.43548 -0.44409 0.00861 236 -0.50158 -0.49729 -0.00429 238 -0.49643 -0.49257 -0.00386 240 -0.42695 -0.43738 0.01043 242 -0.42066 -0.41885 -0.00182 244 -0.46500 -0.46623 0.00123 246 -0.50943 -0.50473 -0.00471 248 -0.47424 -0.47357 -0.00067 250 -0.41777 -0.42194 0.00417 252 -0.42060 -0.43134 0.01075 254 -0.49009 -0.48693 -0.00316 256 -0.50549 -0.50095 -0.00453 258 -0.44515 -0.45127 0.00612 260 -0.41756 -0.41600 -0.00155 262 -0.43612 -0.42510 -0.01103 264 -0.43670 -0.43802 0.00132 266 -0.43732 -0.43437 -0.00295 268 -0.42894 -0.41991 -0.00903 270 -0.42256 -0.41747 -0.00509 272 -0.43777 -0.43090 -0.00688 274 -0.43659 -0.43900 0.00241 276 -0.43770 -0.42899 -0.00871 278 -0.41992 -0.41666 -0.00326 280 -0.43192 -0.42148 -0.01044 282 -0.43705 -0.43584 -0.00121 284 -0.43684 -0.43707 0.00023 286 -0.43436 -0.42323 -0.01113 288 -0.41817 -0.41617 -0.00200 290 -0.43720 -0.42703 -0.01017 292 -0.43663 -0.43867 0.00205 294 -0.43759 -0.43271 -0.00489 296 -0.42570 -0.41856 -0.00714 298 -0.46430 -0.47363 0.00933 300 -0.45825 -0.46998 0.01173 302 -0.45655 -0.46844 0.01189 304 -0.46039 -0.47144 0.01105 306 -0.46552 -0.47424 0.00872 308 -0.46206 -0.47242 0.01037 310 -0.45695 -0.46886 0.01191 312 -0.45728 -0.46917 0.01189 314 -0.46287 -0.47287 0.01000 316 -0.46527 -0.47412 0.00885 318 -0.45960 -0.47094 0.01134 320 -0.45648 -0.46836 0.01188 322 -0.45888 -0.47045 0.01156 324 -0.46486 -0.47391 0.00905 326 -0.46363 -0.47328 0.00965 328 -0.45772 -0.46955 0.01183 330 -0.45671 -0.46861 0.01190 332 -0.46122 -0.47194 0.01073 334 -0.60806 -0.59459 -0.01347 336 -0.60744 -0.59295 -0.01448 338 -0.60658 -0.59062 -0.01595 340 -0.60682 -0.59128 -0.01554 342 -0.60779 -0.59389 -0.01390 344 -0.60796 -0.59433 -0.01363 346 -0.60705 -0.59191 -0.01514 348 -0.60651 -0.59045 -0.01607 350 -0.60717 -0.59225 -0.01492 352 -0.60801 -0.59447 -0.01354 354 -0.60768 -0.59360 -0.01408 356 -0.60672 -0.59102 -0.01570 358 -0.60664 -0.59080 -0.01584 360 -0.60756 -0.59329 -0.01428 362 -0.60805 -0.59456 -0.01349 364 -0.60731 -0.59260 -0.01470 366 -0.60654 -0.59051 -0.01603 368 -0.60693 -0.59158 -0.01535 370 -0.60788 -0.59413 -0.01375 372 -0.70568 -0.71868 0.01300 374 -0.70564 -0.71853 0.01289 376 -0.70562 -0.71846 0.01284 378 -0.70566 -0.71859 0.01293 380 -0.70569 -0.71870 0.01302 382 -0.70567 -0.71863 0.01296 384 -0.70563 -0.71848 0.01285 386 -0.70563 -0.71849 0.01286 388 -0.70567 -0.71865 0.01298 390 -0.70569 -0.71870 0.01301 392 -0.70565 -0.71857 0.01292 394 -0.70562 -0.71846 0.01284 396 -0.70564 -0.71855 0.01290 398 -0.70568 -0.71869 0.01301 400 -0.70568 -0.71866 0.01299 402 -0.70563 -0.71851 0.01287 404 -0.70562 -0.71847 0.01285 406 -0.70566 -0.71861 0.01295 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.65697E-02 ATOM 3 LARGEST SIGMA AT R(747)= 1.608 and MAX DIFF: 0.11142E-01 0.32985E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.68619E+00 0.00000E+00 -0.68619E+00 0.00000E+00 0 0 1 0.76544E-01 -0.94904E-16 0.76544E-01 -0.94904E-16 0 0 2 0.28066E-01 -0.26546E-16 0.28066E-01 -0.26546E-16 0 0 3 0.41376E-02 0.75684E-17 0.41376E-02 0.75684E-17 0 0 4 0.58590E-02 -0.68022E-17 0.58590E-02 -0.68022E-17 0 0 5 -0.33425E-02 -0.10726E-16 -0.33425E-02 -0.10726E-16 0 0 6 -0.36781E-04 0.96125E-17 -0.36781E-04 0.96125E-17 0 0 7 -0.11931E-02 -0.73192E-17 -0.11931E-02 -0.73192E-17 0 0 8 0.48681E-03 -0.13549E-17 0.48681E-03 -0.13549E-17 0 0 9 -0.27889E-03 0.22949E-18 -0.27889E-03 0.22949E-18 0 0 10 0.53207E-03 0.30922E-17 0.53207E-03 0.30922E-17 0 0 11 -0.13124E-03 0.15637E-16 -0.13124E-03 0.15637E-16 0 0 12 0.29958E-03 -0.92621E-17 0.29958E-03 -0.92621E-17 0 0 13 0.10530E-03 -0.11188E-16 0.10530E-03 -0.11188E-16 0 0 14 0.59216E-04 0.28414E-17 0.59216E-04 0.28414E-17 0 0 15 -0.29913E-04 -0.28086E-16 -0.29913E-04 -0.28086E-16 0 0 16 -0.17703E-04 -0.77815E-17 -0.17703E-04 -0.77815E-17 0 0 17 -0.29332E-04 -0.49872E-17 -0.29332E-04 -0.49872E-17 0 0 18 -0.37654E-04 0.74971E-17 -0.37654E-04 0.74971E-17 0 0 19 -0.68295E-04 0.11431E-16 -0.68295E-04 0.11431E-16 0 0 20 -0.23378E-04 0.81180E-17 -0.23378E-04 0.81180E-17 0 0 21 -0.40844E-04 -0.31192E-17 -0.40844E-04 -0.31192E-17 0 0 22 -0.25698E-04 0.94811E-17 -0.25698E-04 0.94811E-17 0 0 23 -0.32392E-04 0.12301E-16 -0.32392E-04 0.12301E-16 0 0 24 -0.50932E-05 0.00000E+00 -0.50932E-05 0.00000E+00 0 0 25 -0.11482E-04 -0.58390E-17 -0.11482E-04 -0.58390E-17 0 0 26 -0.31468E-05 -0.24497E-17 -0.31468E-05 -0.24497E-17 0 0 27 -0.24883E-05 -0.22038E-16 -0.24883E-05 -0.22038E-16 0 0 28 0.54522E-05 -0.38793E-16 0.54522E-05 -0.38793E-16 0 0 29 0.42926E-05 -0.24542E-16 0.42926E-05 -0.24542E-16 0 0 30 0.20033E-05 -0.83630E-16 0.20033E-05 -0.83630E-16 0 0 31 0.68909E-05 -0.16355E-15 0.68909E-05 -0.16355E-15 0 0 32 0.16752E-05 -0.91237E-16 0.16752E-05 -0.91237E-16 0 0 33 0.68366E-05 0.57239E-16 0.68366E-05 0.57239E-16 0 0 34 -0.24619E-05 0.45214E-16 -0.24619E-05 0.45214E-16 0 0 35 0.68362E-05 0.36191E-16 0.68362E-05 0.36191E-16 0 0 36 -0.41294E-05 0.53918E-16 -0.41294E-05 0.53918E-16 0 0 37 0.60680E-05 0.82892E-17 0.60680E-05 0.82892E-17 0 0 38 -0.61273E-05 0.62707E-17 -0.61273E-05 0.62707E-17 0 0 39 0.63036E-05 -0.31651E-17 0.63036E-05 -0.31651E-17 0 0 40 -0.67698E-05 -0.11693E-16 -0.67698E-05 -0.11693E-16 0 0 41 0.62861E-05 -0.30507E-16 0.62861E-05 -0.30507E-16 0 0 42 -0.72182E-05 -0.18359E-16 -0.72182E-05 -0.18359E-16 0 0 43 0.67504E-05 -0.35280E-16 0.67504E-05 -0.35280E-16 0 0 44 -0.72663E-05 -0.11705E-15 -0.72663E-05 -0.11705E-15 0 0 45 0.69439E-05 -0.15094E-15 0.69439E-05 -0.15094E-15 0 0 46 -0.72586E-05 -0.23658E-15 -0.72586E-05 -0.23658E-15 0 0 47 0.71489E-05 -0.39955E-15 0.71489E-05 -0.39955E-15 0 0 48 -0.72551E-05 0.00000E+00 -0.72551E-05 0.00000E+00 0 0 49 0.71489E-05 0.40593E-15 0.71489E-05 0.40593E-15 0 0 50 -0.72586E-05 0.24122E-15 -0.72586E-05 0.24122E-15 0 0 51 0.69439E-05 0.15288E-15 0.69439E-05 0.15288E-15 0 0 52 -0.72663E-05 0.11837E-15 -0.72663E-05 0.11837E-15 0 0 53 0.67504E-05 0.40591E-16 0.67504E-05 0.40591E-16 0 0 54 -0.72182E-05 0.18355E-16 -0.72182E-05 0.18355E-16 0 0 55 0.62861E-05 0.33841E-16 0.62861E-05 0.33841E-16 0 0 56 -0.67698E-05 0.12800E-16 -0.67698E-05 0.12800E-16 0 0 57 0.63036E-05 0.47269E-17 0.63036E-05 0.47269E-17 0 0 58 -0.61273E-05 -0.41963E-17 -0.61273E-05 -0.41963E-17 0 0 59 0.60680E-05 -0.17363E-17 0.60680E-05 -0.17363E-17 0 0 60 -0.41294E-05 -0.53897E-16 -0.41294E-05 -0.53897E-16 0 0 61 0.68362E-05 -0.30596E-16 0.68362E-05 -0.30596E-16 0 0 62 -0.24619E-05 -0.43994E-16 -0.24619E-05 -0.43994E-16 0 0 63 0.68366E-05 -0.54197E-16 0.68366E-05 -0.54197E-16 0 0 64 0.16752E-05 0.93043E-16 0.16752E-05 0.93043E-16 0 0 65 0.68909E-05 0.16903E-15 0.68909E-05 0.16903E-15 0 0 66 0.20033E-05 0.83630E-16 0.20033E-05 0.83630E-16 0 0 67 0.42926E-05 0.30840E-16 0.42926E-05 0.30840E-16 0 0 68 0.54522E-05 0.41014E-16 0.54522E-05 0.41014E-16 0 0 69 -0.24883E-05 0.25500E-16 -0.24883E-05 0.25500E-16 0 0 70 -0.31468E-05 0.15862E-17 -0.31468E-05 0.15862E-17 0 0 71 -0.11482E-04 0.12301E-16 -0.11482E-04 0.12301E-16 0 0 72 -0.50932E-05 0.00000E+00 -0.50932E-05 0.00000E+00 0 0 73 -0.32392E-04 -0.58390E-17 -0.32392E-04 -0.58390E-17 0 0 74 -0.25698E-04 -0.50813E-17 -0.25698E-04 -0.50813E-17 0 0 75 -0.40844E-04 0.39499E-17 -0.40844E-04 0.39499E-17 0 0 76 -0.23378E-04 -0.75423E-17 -0.23378E-04 -0.75423E-17 0 0 77 -0.68295E-04 -0.61207E-17 -0.68295E-04 -0.61207E-17 0 0 78 -0.37654E-04 -0.74974E-17 -0.37654E-04 -0.74974E-17 0 0 79 -0.29332E-04 0.12027E-16 -0.29332E-04 0.12027E-16 0 0 80 -0.17703E-04 0.10616E-16 -0.17703E-04 0.10616E-16 0 0 81 -0.29913E-04 0.32238E-16 -0.29913E-04 0.32238E-16 0 0 82 0.59216E-04 -0.15800E-17 0.59216E-04 -0.15800E-17 0 0 83 0.10530E-03 0.14902E-16 0.10530E-03 0.14902E-16 0 0 84 0.29958E-03 0.92416E-17 0.29958E-03 0.92416E-17 0 0 85 -0.13124E-03 -0.13216E-16 -0.13124E-03 -0.13216E-16 0 0 86 0.53207E-03 -0.27138E-17 0.53207E-03 -0.27138E-17 0 0 87 -0.27889E-03 0.17586E-18 -0.27889E-03 0.17586E-18 0 0 88 0.48681E-03 -0.44657E-18 0.48681E-03 -0.44657E-18 0 0 89 -0.11931E-02 0.77749E-17 -0.11931E-02 0.77749E-17 0 0 90 -0.36781E-04 -0.96083E-17 -0.36781E-04 -0.96083E-17 0 0 91 -0.33425E-02 0.10115E-16 -0.33425E-02 0.10115E-16 0 0 92 0.58590E-02 0.40061E-17 0.58590E-02 0.40061E-17 0 0 93 0.41376E-02 -0.22404E-16 0.41376E-02 -0.22404E-16 0 0 94 0.28066E-01 0.81653E-17 0.28066E-01 0.81653E-17 0 0 95 0.76544E-01 0.24143E-16 0.76544E-01 0.24143E-16 v-mean, v0,u0 (1.836882894013194E-002,-7.644152490434118E-018) (1.328925741097657E-003,-7.644152490434118E-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 : -527.178401 1878.501020 SPHERE CHARGE L= 2 : -0.000056 -0.000281 SPHERE CHARGE L= 3 : 0.006808 0.004461 SPHERE CHARGE L= 4 : 0.000378 -0.000258 SPHERE CHARGE L= 4 : -0.000022 -0.000514 SPHERE CHARGE L= 5 : 0.000051 0.000028 SPHERE CHARGE L= 6 : -0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000180 0.000223 SPHERE CHARGE TOTAL= -527.171062 SPHERE= 2 Fe L= 0 : -527.178401 1878.501020 SPHERE CHARGE L= 2 : -0.000056 -0.000281 SPHERE CHARGE L= 3 : 0.006808 0.004461 SPHERE CHARGE L= 4 : 0.000378 -0.000258 SPHERE CHARGE L= 4 : -0.000022 -0.000514 SPHERE CHARGE L= 5 : 0.000051 0.000028 SPHERE CHARGE L= 6 : -0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000180 0.000223 SPHERE CHARGE TOTAL= -527.171062 SPHERE= 3 As L= 0 : -937.916228 3392.002778 SPHERE CHARGE L= 1 : 0.000294 -0.000410 SPHERE CHARGE L= 2 : 0.000004 -0.000130 SPHERE CHARGE L= 3 : 0.000215 -0.000407 SPHERE CHARGE L= 4 : 0.000073 0.000046 SPHERE CHARGE L= 4 : 0.000014 0.000007 SPHERE CHARGE L= 5 : 0.000009 0.000012 SPHERE CHARGE L= 5 : 0.000040 0.000052 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000008 0.000011 SPHERE CHARGE TOTAL= -937.915571 SPHERE= 4 As L= 0 : -937.916228 3392.002778 SPHERE CHARGE L= 1 : 0.000294 -0.000410 SPHERE CHARGE L= 2 : 0.000004 -0.000130 SPHERE CHARGE L= 3 : 0.000215 -0.000407 SPHERE CHARGE L= 4 : 0.000073 0.000046 SPHERE CHARGE L= 4 : 0.000014 0.000007 SPHERE CHARGE L= 5 : 0.000009 0.000012 SPHERE CHARGE L= 5 : 0.000040 0.000052 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000008 0.000011 SPHERE CHARGE TOTAL= -937.915571 SPHERE= 5 Li L= 0 : -4.038774 5.414613 SPHERE CHARGE L= 1 : -0.000010 -0.000943 SPHERE CHARGE L= 2 : 0.000149 -0.000652 SPHERE CHARGE L= 3 : 0.000945 -0.001820 SPHERE CHARGE L= 4 : 0.000096 -0.000148 SPHERE CHARGE L= 4 : 0.000221 -0.000355 SPHERE CHARGE L= 5 : 0.000016 0.000022 SPHERE CHARGE L= 5 : 0.000017 -0.000004 SPHERE CHARGE L= 6 : 0.000016 0.000041 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE TOTAL= -4.037320 SPHERE= 6 Li L= 0 : -4.038774 5.414613 SPHERE CHARGE L= 1 : -0.000010 -0.000943 SPHERE CHARGE L= 2 : 0.000149 -0.000652 SPHERE CHARGE L= 3 : 0.000945 -0.001820 SPHERE CHARGE L= 4 : 0.000096 -0.000148 SPHERE CHARGE L= 4 : 0.000221 -0.000355 SPHERE CHARGE L= 5 : 0.000016 0.000022 SPHERE CHARGE L= 5 : 0.000017 -0.000004 SPHERE CHARGE L= 6 : 0.000016 0.000041 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE TOTAL= -4.037320 PLANE WAVE CONTRIBUTION TOTAL= -0.190744 2. CONSTANT TERMS (H) SPHERE 1 Fe = -13.014826 SPHERE 2 As = -35.978723 SPHERE 3 Li = -1.212833 -------------------------------------------------------------------------------- TOTAL VALUE = -2988.645033 (H) :DEN : DENSITY INTEGRALS = -5977.290066 :DEN : DENSITY INTEGRALS = -5977.290066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50755 -0.53512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04303 0.50755 -0.46452 v5,v5c,v5x -1.30233 -0.53512 -0.76721 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00056 0.67222 -0.67278 v5,v5c,v5x -0.00056 0.67222 -0.67278 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.4 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.1 1. PERCENT TIME COULOMB POT SPH: 0.1 3. PERCENT TIME XCPOT SPHERES : 1.9 56. PERCENT TIME XCPOT INTERST : 1.0 31. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.09 0.00 TIME REANALYSE : 0.1 3. PERCENT