-------------------------------------------------- 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 = 501 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 allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 60 60 96 Factor: 2.00 :FFT local FFT-parameters: 60 60 96 :FFT 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 = 0.238272603 0.000000000 L= 2 M= 0 SPHERE MM = 0.030027067 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.611124421 L= 4 M= 0 SPHERE MM = 0.362938528 0.000000000 L= 4 M= 4 SPHERE MM = -0.014336500 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.239025395 L= 6 M= 0 SPHERE MM = -0.061498242 0.000000000 L= 6 M= 4 SPHERE MM = 0.871607241 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.611124421 L= 4 M=-4 SPHERE MM = -0.014336500 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.239025395 L= 6 M=-4 SPHERE MM = 0.871607241 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.606846161 0.000000000 L= 1 M= 0 SPHERE MM = -0.048951735 0.000000000 L= 2 M= 0 SPHERE MM = -0.037356236 0.000000000 L= 3 M= 0 SPHERE MM = 0.172482754 0.000000000 L= 4 M= 0 SPHERE MM = 0.113442269 0.000000000 L= 4 M= 4 SPHERE MM = -0.033729244 0.000000000 L= 5 M= 0 SPHERE MM = 0.053032766 0.000000000 L= 5 M= 4 SPHERE MM = -0.079033121 0.000000000 L= 6 M= 0 SPHERE MM = -0.026711311 0.000000000 L= 6 M= 4 SPHERE MM = -0.058620776 0.000000000 L= 4 M=-4 SPHERE MM = -0.033729244 0.000000000 L= 5 M=-4 SPHERE MM = -0.079033121 0.000000000 L= 6 M=-4 SPHERE MM = -0.058620776 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 SPHERE MM = 0.107422649 0.000000000 L= 1 M= 0 SPHERE MM = 0.041349943 0.000000000 L= 2 M= 0 SPHERE MM = -0.089687875 0.000000000 L= 3 M= 0 SPHERE MM = -0.387433886 0.000000000 L= 4 M= 0 SPHERE MM = -0.264157178 0.000000000 L= 4 M= 4 SPHERE MM = 0.286321240 0.000000000 L= 5 M= 0 SPHERE MM = -0.199371806 0.000000000 L= 5 M= 4 SPHERE MM = -0.207012727 0.000000000 L= 6 M= 0 SPHERE MM = -0.382767092 0.000000000 L= 6 M= 4 SPHERE MM = -0.098190480 0.000000000 L= 4 M=-4 SPHERE MM = 0.286321240 0.000000000 L= 5 M=-4 SPHERE MM = -0.207012727 0.000000000 L= 6 M=-4 SPHERE MM = -0.098190480 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.756113929 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.042008836 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.600897033 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.418959653 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.027778638 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.227496857 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.060289440 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.859166919 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.600897033 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.027778638 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.227496857 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.859166919 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.049767177 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.046011216 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.039519038 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.176172365 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.111405846 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.032585397 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.052624151 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.077326396 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.026392638 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.058390764 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.032585397 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.077326396 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.058390764 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.846 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.215607924 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.039273355 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.088152792 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.385889735 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.263445328 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.285501250 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.199798879 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.205310749 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.379591791 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.101978926 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.285501250 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.205310749 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.101978926 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.994386532 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.011981769 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010227388 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.056021126 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.013442137 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.011528538 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001208802 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.012440322 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010227388 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.013442137 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.011528538 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.012440322 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.264 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.656613339 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.002940520 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002162801 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.003689610 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.002036424 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001143847 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000408615 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001706725 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000318673 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000230012 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001143847 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001706725 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000230012 0.000000000 ATOM= 3 Li Z= 3.00 LM= 10 POSITION= 0.250 0.250 0.846 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.323030573 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.002076588 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001535083 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.001544150 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000711850 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000819990 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000427073 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001701978 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.003175301 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.003788445 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000819990 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001701978 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.003788445 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 = 0.34411E+00 :EFG001: EFG = 0.48731 *10**21 V / m**2 V20 TOT/SRF= 0.42202 -0.00905 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 -0.24365 0.00000 0.00000 -0.24365 0.00000 0.00000 0.00000 -0.24365 0.00000 0.00000 -0.24365 0.00000 0.00000 0.00000 0.48731 0.00000 0.00000 0.48731 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 = 0.14708E+00 :EFG002: EFG = -4.72974 *10**21 V / m**2 V20 TOT/SRF= -4.09608 0.00378 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 2.36487 0.00000 0.00000 2.36487 0.00000 0.00000 0.00000 2.36487 0.00000 0.00000 2.36487 0.00000 0.00000 0.00000 -4.72974 0.00000 0.00000 -4.72974 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 = 0.51435E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00670 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 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 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 -0.72906 -0.72340 -0.00567 4 -0.71815 -0.71529 -0.00287 6 -0.70063 -0.70283 0.00219 8 -0.68413 -0.69161 0.00748 10 -0.67640 -0.68649 0.01009 12 -0.68114 -0.68962 0.00848 14 -0.69608 -0.69968 0.00361 16 -0.71414 -0.71237 -0.00177 18 -0.72726 -0.72204 -0.00523 20 -0.73016 -0.72423 -0.00593 22 -0.72174 -0.71792 -0.00382 24 -0.70525 -0.70605 0.00080 26 -0.68770 -0.69400 0.00630 28 -0.67721 -0.68702 0.00981 30 -0.67880 -0.68808 0.00927 32 -0.69172 -0.69671 0.00499 34 -0.70980 -0.70926 -0.00053 36 -0.72480 -0.72019 -0.00461 38 -0.83568 -0.82882 -0.00687 40 -0.81757 -0.80931 -0.00826 42 -0.76917 -0.76134 -0.00783 44 -0.70843 -0.70886 0.00043 46 -0.66540 -0.67442 0.00902 48 -0.66032 -0.67033 0.01000 50 -0.69480 -0.69788 0.00308 52 -0.75413 -0.74763 -0.00649 54 -0.80783 -0.79917 -0.00866 56 -0.83452 -0.82754 -0.00698 58 -0.82537 -0.81761 -0.00776 60 -0.78336 -0.77478 -0.00859 62 -0.72323 -0.72103 -0.00221 64 -0.67296 -0.68047 0.00752 66 -0.65777 -0.66826 0.01048 68 -0.68284 -0.68835 0.00550 70 -0.73865 -0.73407 -0.00458 72 -0.79635 -0.78753 -0.00882 74 -0.83106 -0.82376 -0.00730 76 -0.89773 -0.90494 0.00721 78 -0.84290 -0.84340 0.00050 80 -0.75634 -0.75504 -0.00131 82 -0.68062 -0.68221 0.00159 84 -0.65374 -0.65115 -0.00260 86 -0.66919 -0.66996 0.00077 88 -0.73420 -0.73399 -0.00022 90 -0.82298 -0.82205 -0.00094 92 -0.88857 -0.89441 0.00584 94 -0.90334 -0.91143 0.00809 96 -0.86077 -0.86304 0.00227 98 -0.77907 -0.77716 -0.00191 100 -0.69553 -0.69716 0.00163 102 -0.65612 -0.65431 -0.00181 104 -0.66114 -0.66061 -0.00052 106 -0.71362 -0.71454 0.00092 108 -0.80152 -0.79973 -0.00179 110 -0.87613 -0.88026 0.00413 112 -0.90806 -0.91099 0.00293 114 -0.87884 -0.88128 0.00244 116 -0.80553 -0.80618 0.00065 118 -0.71977 -0.72019 0.00043 120 -0.66740 -0.66117 -0.00623 122 -0.66221 -0.65399 -0.00822 124 -0.70199 -0.70162 -0.00038 126 -0.78364 -0.78414 0.00050 128 -0.86360 -0.86565 0.00205 130 -0.90615 -0.90906 0.00291 132 -0.89127 -0.89397 0.00270 134 -0.82650 -0.82753 0.00103 136 -0.73988 -0.74052 0.00065 138 -0.67564 -0.67170 -0.00394 140 -0.65973 -0.65035 -0.00938 142 -0.68718 -0.68531 -0.00187 144 -0.76147 -0.76204 0.00057 146 -0.84600 -0.84755 0.00155 148 -0.90048 -0.90333 0.00285 150 -0.83923 -0.83253 -0.00670 152 -0.81678 -0.81576 -0.00103 154 -0.77135 -0.77148 0.00013 156 -0.70964 -0.71170 0.00206 158 -0.67047 -0.67789 0.00742 160 -0.69534 -0.69904 0.00369 162 -0.75671 -0.75667 -0.00004 164 -0.80761 -0.80744 -0.00017 166 -0.83569 -0.83036 -0.00532 168 -0.84138 -0.83373 -0.00766 170 -0.82449 -0.82222 -0.00226 172 -0.78482 -0.78513 0.00031 174 -0.72524 -0.72604 0.00080 176 -0.67491 -0.68161 0.00669 178 -0.68344 -0.68880 0.00536 180 -0.74118 -0.74129 0.00011 182 -0.79694 -0.79720 0.00026 184 -0.83077 -0.82701 -0.00376 186 -0.73944 -0.74178 0.00234 188 -0.75841 -0.75868 0.00027 190 -0.78290 -0.78269 -0.00021 192 -0.77631 -0.77592 -0.00039 194 -0.74776 -0.74905 0.00129 196 -0.74258 -0.74450 0.00192 198 -0.76979 -0.76946 -0.00033 200 -0.78463 -0.78452 -0.00012 202 -0.76611 -0.76591 -0.00020 204 -0.74086 -0.74301 0.00215 206 -0.75103 -0.75197 0.00093 208 -0.77899 -0.77864 -0.00035 210 -0.78120 -0.78092 -0.00028 212 -0.75463 -0.75521 0.00058 214 -0.73980 -0.74209 0.00229 216 -0.76228 -0.76228 0.00000 218 -0.78405 -0.78390 -0.00015 220 -0.77321 -0.77283 -0.00039 222 -0.74491 -0.74653 0.00163 224 -0.67870 -0.68479 0.00609 226 -0.73322 -0.73360 0.00038 228 -0.79106 -0.79138 0.00033 230 -0.82780 -0.82481 -0.00299 232 -0.84193 -0.83401 -0.00791 234 -0.83340 -0.82885 -0.00455 236 -0.80246 -0.80256 0.00010 238 -0.74903 -0.74901 -0.00002 240 -0.68903 -0.69358 0.00455 242 -0.67215 -0.67929 0.00714 244 -0.71734 -0.71871 0.00136 246 -0.77825 -0.77848 0.00023 248 -0.82082 -0.81921 -0.00160 250 -0.84048 -0.83324 -0.00725 252 -0.83763 -0.83158 -0.00605 254 -0.81238 -0.81183 -0.00055 256 -0.76417 -0.76419 0.00002 258 -0.70226 -0.70511 0.00285 260 -0.65943 -0.64989 -0.00953 262 -0.68099 -0.67814 -0.00285 264 -0.75055 -0.75117 0.00063 266 -0.83646 -0.83774 0.00128 268 -0.89630 -0.89909 0.00279 270 -0.90377 -0.90666 0.00289 272 -0.85507 -0.85688 0.00181 274 -0.77254 -0.77306 0.00052 276 -0.69419 -0.69315 -0.00104 278 -0.66065 -0.65172 -0.00893 280 -0.67112 -0.66603 -0.00509 282 -0.72958 -0.73017 0.00060 284 -0.81617 -0.81698 0.00081 286 -0.88543 -0.88802 0.00259 288 -0.90758 -0.91051 0.00293 290 -0.87155 -0.87381 0.00226 292 -0.79466 -0.79521 0.00054 294 -0.71054 -0.71065 0.00011 296 -0.66444 -0.65714 -0.00730 298 -0.65828 -0.65708 -0.00120 300 -0.70421 -0.70557 0.00136 302 -0.79037 -0.78843 -0.00195 304 -0.86879 -0.87199 0.00321 306 -0.90476 -0.91307 0.00832 308 -0.88273 -0.88775 0.00502 310 -0.81241 -0.81096 -0.00145 312 -0.72365 -0.72403 0.00038 314 -0.66476 -0.66491 0.00016 316 -0.65462 -0.65234 -0.00229 318 -0.68765 -0.68936 0.00171 320 -0.76769 -0.76600 -0.00169 322 -0.85212 -0.85348 0.00136 324 -0.90099 -0.90871 0.00772 326 -0.89358 -0.90015 0.00658 328 -0.83317 -0.83289 -0.00028 330 -0.74514 -0.74434 -0.00080 332 -0.67447 -0.67573 0.00126 334 -0.65746 -0.66800 0.01054 336 -0.67762 -0.68419 0.00657 338 -0.73090 -0.72746 -0.00344 340 -0.79003 -0.78126 -0.00876 342 -0.82848 -0.82097 -0.00752 344 -0.83307 -0.82596 -0.00712 346 -0.80229 -0.79351 -0.00878 348 -0.74641 -0.74081 -0.00560 350 -0.68858 -0.69292 0.00434 352 -0.65873 -0.66903 0.01030 354 -0.66887 -0.67721 0.00834 356 -0.71572 -0.71482 -0.00090 358 -0.77640 -0.76812 -0.00828 360 -0.82172 -0.81371 -0.00801 362 -0.83539 -0.82850 -0.00689 364 -0.81293 -0.80445 -0.00848 366 -0.76173 -0.75450 -0.00724 368 -0.70144 -0.70321 0.00177 370 -0.66255 -0.67213 0.00958 372 -0.67791 -0.68749 0.00957 374 -0.68966 -0.69532 0.00566 376 -0.70754 -0.70766 0.00012 378 -0.72334 -0.71911 -0.00424 380 -0.73044 -0.72444 -0.00600 382 -0.72611 -0.72117 -0.00494 384 -0.71200 -0.71084 -0.00117 386 -0.69386 -0.69817 0.00431 388 -0.67988 -0.68879 0.00891 390 -0.67670 -0.68669 0.00999 392 -0.68585 -0.69276 0.00691 394 -0.70294 -0.70443 0.00149 396 -0.72001 -0.71664 -0.00336 398 -0.72970 -0.72388 -0.00582 400 -0.72825 -0.72278 -0.00547 402 -0.71619 -0.71386 -0.00234 404 -0.69834 -0.70124 0.00290 406 -0.68256 -0.69056 0.00801 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.43858E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.410 and MAX DIFF: 0.43858E-02 0.10542E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.86712 -0.86717 0.00005 4 -0.86714 -0.86716 0.00002 6 -0.86715 -0.86716 0.00001 8 -0.86713 -0.86716 0.00003 10 -0.86712 -0.86717 0.00005 12 -0.86713 -0.86717 0.00004 14 -0.86715 -0.86716 0.00001 16 -0.86715 -0.86716 0.00001 18 -0.86713 -0.86717 0.00004 20 -0.86712 -0.86717 0.00005 22 -0.86714 -0.86716 0.00003 24 -0.86715 -0.86716 0.00001 26 -0.86714 -0.86716 0.00002 28 -0.86712 -0.86717 0.00005 30 -0.86712 -0.86717 0.00004 32 -0.86715 -0.86716 0.00001 34 -0.86715 -0.86716 0.00001 36 -0.86713 -0.86716 0.00003 38 -0.85415 -0.85449 0.00034 40 -0.85442 -0.85445 0.00003 42 -0.85479 -0.85440 -0.00040 44 -0.85469 -0.85441 -0.00027 46 -0.85427 -0.85447 0.00021 48 -0.85420 -0.85448 0.00029 50 -0.85459 -0.85443 -0.00016 52 -0.85482 -0.85440 -0.00043 54 -0.85453 -0.85444 -0.00010 56 -0.85417 -0.85449 0.00031 58 -0.85431 -0.85447 0.00015 60 -0.85473 -0.85441 -0.00032 62 -0.85477 -0.85440 -0.00036 64 -0.85436 -0.85446 0.00010 66 -0.85416 -0.85449 0.00033 68 -0.85448 -0.85444 -0.00003 70 -0.85481 -0.85440 -0.00042 72 -0.85464 -0.85442 -0.00022 74 -0.85423 -0.85448 0.00025 76 -0.83760 -0.83831 0.00071 78 -0.83899 -0.83867 -0.00032 80 -0.83958 -0.83882 -0.00076 82 -0.83843 -0.83852 0.00009 84 -0.83737 -0.83825 0.00088 86 -0.83806 -0.83843 0.00037 88 -0.83942 -0.83878 -0.00064 90 -0.83930 -0.83875 -0.00055 92 -0.83789 -0.83838 0.00049 94 -0.83742 -0.83826 0.00084 96 -0.83862 -0.83857 -0.00005 98 -0.83961 -0.83883 -0.00078 100 -0.83881 -0.83862 -0.00019 102 -0.83749 -0.83828 0.00079 104 -0.83773 -0.83834 0.00061 106 -0.83915 -0.83871 -0.00044 108 -0.83951 -0.83880 -0.00071 110 -0.83824 -0.83847 0.00023 112 -0.82636 -0.82657 0.00021 114 -0.82766 -0.82768 0.00002 116 -0.82951 -0.82926 -0.00025 118 -0.82899 -0.82881 -0.00017 120 -0.82692 -0.82705 0.00013 122 -0.82657 -0.82675 0.00018 124 -0.82849 -0.82839 -0.00010 126 -0.82965 -0.82938 -0.00027 128 -0.82822 -0.82816 -0.00006 130 -0.82645 -0.82665 0.00020 132 -0.82714 -0.82724 0.00009 134 -0.82920 -0.82899 -0.00020 136 -0.82937 -0.82914 -0.00023 138 -0.82739 -0.82745 0.00006 140 -0.82638 -0.82659 0.00021 142 -0.82794 -0.82792 -0.00002 144 -0.82960 -0.82934 -0.00026 146 -0.82875 -0.82861 -0.00014 148 -0.82673 -0.82688 0.00016 150 -0.83029 -0.82974 -0.00055 152 -0.83090 -0.83118 0.00028 154 -0.83116 -0.83179 0.00063 156 -0.83066 -0.83060 -0.00006 158 -0.83018 -0.82950 -0.00068 160 -0.83049 -0.83022 -0.00028 162 -0.83109 -0.83162 0.00053 164 -0.83104 -0.83150 0.00046 166 -0.83042 -0.83004 -0.00038 168 -0.83021 -0.82955 -0.00066 170 -0.83074 -0.83080 0.00006 172 -0.83117 -0.83182 0.00065 174 -0.83083 -0.83100 0.00017 176 -0.83024 -0.82963 -0.00061 178 -0.83035 -0.82988 -0.00047 180 -0.83097 -0.83135 0.00038 182 -0.83113 -0.83172 0.00059 184 -0.83058 -0.83041 -0.00017 186 -0.85403 -0.85397 -0.00006 188 -0.85109 -0.85125 0.00016 190 -0.84735 -0.84739 0.00004 192 -0.84835 -0.84848 0.00013 194 -0.85273 -0.85280 0.00007 196 -0.85354 -0.85353 -0.00001 198 -0.84935 -0.84952 0.00017 200 -0.84709 -0.84710 0.00001 202 -0.84991 -0.85009 0.00018 204 -0.85381 -0.85377 -0.00003 206 -0.85223 -0.85233 0.00010 208 -0.84794 -0.84804 0.00010 210 -0.84761 -0.84767 0.00007 212 -0.85167 -0.85181 0.00014 214 -0.85397 -0.85392 -0.00005 216 -0.85050 -0.85067 0.00018 218 -0.84718 -0.84720 0.00002 220 -0.84882 -0.84898 0.00015 222 -0.85318 -0.85320 0.00003 224 -0.88960 -0.89001 0.00040 226 -0.87780 -0.87754 -0.00025 228 -0.87324 -0.87229 -0.00095 230 -0.88237 -0.88254 0.00017 232 -0.89172 -0.89211 0.00039 234 -0.88557 -0.88589 0.00033 236 -0.87444 -0.87370 -0.00074 238 -0.87537 -0.87479 -0.00059 240 -0.88706 -0.88743 0.00037 242 -0.89128 -0.89168 0.00040 244 -0.88077 -0.88082 0.00005 246 -0.87300 -0.87200 -0.00100 248 -0.87923 -0.87914 -0.00009 250 -0.89057 -0.89097 0.00040 252 -0.88842 -0.88881 0.00040 254 -0.87650 -0.87608 -0.00042 256 -0.87373 -0.87286 -0.00086 258 -0.88399 -0.88425 0.00026 260 -0.92081 -0.92057 -0.00024 262 -0.91092 -0.91101 0.00009 264 -0.89733 -0.89741 0.00008 266 -0.90109 -0.90125 0.00016 268 -0.91654 -0.91646 -0.00008 270 -0.91921 -0.91903 -0.00018 272 -0.90474 -0.90491 0.00017 274 -0.89633 -0.89638 0.00005 276 -0.90676 -0.90692 0.00016 278 -0.92009 -0.91988 -0.00021 280 -0.91483 -0.91481 -0.00002 282 -0.89957 -0.89971 0.00013 284 -0.89831 -0.89842 0.00011 286 -0.91293 -0.91297 0.00004 288 -0.92063 -0.92040 -0.00024 290 -0.90884 -0.90897 0.00013 292 -0.89667 -0.89673 0.00006 294 -0.90283 -0.90300 0.00017 296 -0.91801 -0.91788 -0.00013 298 -0.91753 -0.91688 -0.00065 300 -0.90718 -0.90770 0.00052 302 -0.90283 -0.90383 0.00100 304 -0.91133 -0.91138 0.00005 306 -0.91928 -0.91844 -0.00085 308 -0.91412 -0.91385 -0.00026 310 -0.90400 -0.90487 0.00087 312 -0.90490 -0.90567 0.00077 314 -0.91540 -0.91499 -0.00041 316 -0.91892 -0.91812 -0.00081 318 -0.90991 -0.91012 0.00021 320 -0.90259 -0.90362 0.00102 322 -0.90851 -0.90888 0.00037 324 -0.91833 -0.91759 -0.00074 326 -0.91655 -0.91601 -0.00054 328 -0.90597 -0.90662 0.00065 330 -0.90331 -0.90425 0.00094 332 -0.91275 -0.91264 -0.00011 334 -0.89041 -0.88969 -0.00072 336 -0.88839 -0.88810 -0.00029 338 -0.88551 -0.88584 0.00033 340 -0.88632 -0.88648 0.00016 342 -0.88954 -0.88901 -0.00054 344 -0.89009 -0.88943 -0.00065 346 -0.88710 -0.88709 -0.00001 348 -0.88529 -0.88567 0.00038 350 -0.88752 -0.88742 -0.00010 352 -0.89027 -0.88957 -0.00069 354 -0.88919 -0.88873 -0.00046 356 -0.88599 -0.88622 0.00023 358 -0.88572 -0.88601 0.00029 360 -0.88880 -0.88843 -0.00038 362 -0.89038 -0.88966 -0.00072 364 -0.88796 -0.88776 -0.00020 366 -0.88536 -0.88573 0.00036 368 -0.88669 -0.88677 0.00008 370 -0.88984 -0.88924 -0.00060 372 -0.85875 -0.85889 0.00014 374 -0.85859 -0.85877 0.00018 376 -0.85852 -0.85872 0.00020 378 -0.85865 -0.85882 0.00017 380 -0.85878 -0.85891 0.00013 382 -0.85869 -0.85885 0.00015 384 -0.85854 -0.85873 0.00020 386 -0.85855 -0.85874 0.00019 388 -0.85871 -0.85886 0.00015 390 -0.85877 -0.85890 0.00013 392 -0.85863 -0.85880 0.00017 394 -0.85851 -0.85872 0.00020 396 -0.85861 -0.85878 0.00018 398 -0.85876 -0.85889 0.00013 400 -0.85873 -0.85887 0.00014 402 -0.85857 -0.85876 0.00019 404 -0.85853 -0.85873 0.00020 406 -0.85867 -0.85883 0.00016 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.40593E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.140 and MAX DIFF: 0.40593E-03 0.10211E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.55951 -0.55808 -0.00143 4 -0.55969 -0.55811 -0.00158 6 -0.55977 -0.55812 -0.00165 8 -0.55962 -0.55810 -0.00152 10 -0.55948 -0.55808 -0.00140 12 -0.55957 -0.55809 -0.00148 14 -0.55975 -0.55812 -0.00163 16 -0.55973 -0.55812 -0.00162 18 -0.55955 -0.55809 -0.00146 20 -0.55949 -0.55808 -0.00141 22 -0.55965 -0.55810 -0.00154 24 -0.55978 -0.55812 -0.00165 26 -0.55967 -0.55811 -0.00156 28 -0.55950 -0.55808 -0.00142 30 -0.55953 -0.55809 -0.00144 32 -0.55972 -0.55811 -0.00160 34 -0.55976 -0.55812 -0.00164 36 -0.55960 -0.55810 -0.00150 38 -0.56868 -0.57063 0.00195 40 -0.57027 -0.57154 0.00128 42 -0.57301 -0.57284 -0.00017 44 -0.57219 -0.57247 0.00029 46 -0.56932 -0.57102 0.00170 48 -0.56891 -0.57078 0.00187 50 -0.57144 -0.57212 0.00069 52 -0.57323 -0.57294 -0.00030 54 -0.57104 -0.57193 0.00089 56 -0.56878 -0.57070 0.00191 58 -0.56960 -0.57118 0.00158 60 -0.57251 -0.57262 0.00011 62 -0.57279 -0.57274 -0.00004 64 -0.56991 -0.57135 0.00144 66 -0.56870 -0.57065 0.00194 68 -0.57065 -0.57174 0.00109 70 -0.57316 -0.57291 -0.00025 72 -0.57182 -0.57231 0.00048 74 -0.56909 -0.57089 0.00180 76 -0.58277 -0.58630 0.00353 78 -0.59932 -0.59849 -0.00083 80 -0.60759 -0.60362 -0.00397 82 -0.59185 -0.59360 0.00175 84 -0.58112 -0.58424 0.00312 86 -0.58732 -0.59032 0.00300 88 -0.60534 -0.60224 -0.00310 90 -0.60363 -0.60118 -0.00245 92 -0.58546 -0.58882 0.00336 94 -0.58141 -0.58466 0.00325 96 -0.59435 -0.59528 0.00093 98 -0.60805 -0.60391 -0.00415 100 -0.59687 -0.59692 0.00006 102 -0.58194 -0.58536 0.00341 104 -0.58394 -0.58746 0.00352 106 -0.60160 -0.59992 -0.00168 108 -0.60668 -0.60306 -0.00362 110 -0.58948 -0.59193 0.00245 112 -0.57415 -0.57216 -0.00199 114 -0.59893 -0.59927 0.00035 116 -0.64125 -0.63781 -0.00344 118 -0.62979 -0.62694 -0.00285 120 -0.58244 -0.58382 0.00137 122 -0.57644 -0.57652 0.00009 124 -0.61844 -0.61657 -0.00187 126 -0.64426 -0.64074 -0.00352 128 -0.61206 -0.61087 -0.00119 130 -0.57502 -0.57412 -0.00089 132 -0.58712 -0.58850 0.00138 134 -0.63445 -0.63131 -0.00314 136 -0.63830 -0.63497 -0.00333 138 -0.59271 -0.59370 0.00099 140 -0.57434 -0.57266 -0.00168 142 -0.60547 -0.60505 -0.00042 144 -0.64325 -0.63975 -0.00350 146 -0.62440 -0.62197 -0.00243 148 -0.57887 -0.57979 0.00092 150 -0.53688 -0.53679 -0.00009 152 -0.61480 -0.61559 0.00079 154 -0.64230 -0.64879 0.00648 156 -0.58524 -0.58398 -0.00126 158 -0.52919 -0.52347 -0.00572 160 -0.56340 -0.56278 -0.00061 162 -0.63521 -0.63986 0.00464 164 -0.62964 -0.63302 0.00338 166 -0.55308 -0.55307 -0.00001 168 -0.52988 -0.52622 -0.00366 170 -0.59582 -0.59485 -0.00097 172 -0.64374 -0.65063 0.00689 174 -0.60575 -0.60549 -0.00026 176 -0.53219 -0.53070 -0.00150 178 -0.54401 -0.54432 0.00031 180 -0.62280 -0.62485 0.00205 182 -0.63945 -0.64516 0.00571 184 -0.57430 -0.57319 -0.00111 186 -0.46455 -0.46020 -0.00435 188 -0.51863 -0.51624 -0.00239 190 -0.59360 -0.59590 0.00230 192 -0.57507 -0.57342 -0.00165 194 -0.47961 -0.48429 0.00468 196 -0.46418 -0.46921 0.00503 198 -0.55574 -0.55199 -0.00375 200 -0.59833 -0.60195 0.00362 202 -0.54428 -0.54022 -0.00406 204 -0.46263 -0.46425 0.00162 206 -0.49175 -0.49397 0.00223 208 -0.58272 -0.58246 -0.00025 210 -0.58891 -0.59003 0.00112 212 -0.50507 -0.50473 -0.00034 214 -0.46370 -0.46122 -0.00248 216 -0.53182 -0.52819 -0.00363 218 -0.59675 -0.59992 0.00316 220 -0.56605 -0.56317 -0.00288 222 -0.46997 -0.47596 0.00599 224 -0.42009 -0.42905 0.00896 226 -0.48659 -0.48418 -0.00241 228 -0.51234 -0.50741 -0.00493 230 -0.45876 -0.46207 0.00331 232 -0.42624 -0.41973 -0.00651 234 -0.43874 -0.44724 0.00850 236 -0.50573 -0.50116 -0.00457 238 -0.50052 -0.49638 -0.00414 240 -0.43003 -0.44044 0.01041 242 -0.42305 -0.42165 -0.00140 244 -0.46871 -0.46967 0.00096 246 -0.51367 -0.50870 -0.00498 248 -0.47807 -0.47712 -0.00095 250 -0.42027 -0.42479 0.00452 252 -0.42347 -0.43432 0.01085 254 -0.49411 -0.49066 -0.00345 256 -0.50968 -0.50487 -0.00481 258 -0.44859 -0.45452 0.00593 260 -0.42013 -0.41833 -0.00180 262 -0.43813 -0.42727 -0.01086 264 -0.43836 -0.43997 0.00161 266 -0.43900 -0.43639 -0.00261 268 -0.43124 -0.42217 -0.00906 270 -0.42502 -0.41977 -0.00525 272 -0.43954 -0.43297 -0.00657 274 -0.43825 -0.44093 0.00268 276 -0.43953 -0.43109 -0.00844 278 -0.42245 -0.41898 -0.00347 280 -0.43412 -0.42372 -0.01040 282 -0.43871 -0.43783 -0.00088 284 -0.43849 -0.43903 0.00054 286 -0.43646 -0.42543 -0.01103 288 -0.42073 -0.41850 -0.00224 290 -0.43912 -0.42917 -0.00994 292 -0.43828 -0.44061 0.00233 294 -0.43931 -0.43475 -0.00456 296 -0.42808 -0.42085 -0.00724 298 -0.46598 -0.47514 0.00915 300 -0.45947 -0.47107 0.01160 302 -0.45762 -0.46936 0.01175 304 -0.46178 -0.47270 0.01092 306 -0.46729 -0.47582 0.00853 308 -0.46357 -0.47380 0.01022 310 -0.45805 -0.46982 0.01177 312 -0.45842 -0.47018 0.01176 314 -0.46445 -0.47430 0.00985 316 -0.46702 -0.47568 0.00866 318 -0.46094 -0.47214 0.01121 320 -0.45753 -0.46927 0.01173 322 -0.46016 -0.47159 0.01143 324 -0.46658 -0.47545 0.00887 326 -0.46526 -0.47475 0.00948 328 -0.45889 -0.47060 0.01170 330 -0.45779 -0.46955 0.01176 332 -0.46267 -0.47326 0.01059 334 -0.60851 -0.59523 -0.01328 336 -0.60784 -0.59350 -0.01434 338 -0.60691 -0.59104 -0.01587 340 -0.60717 -0.59173 -0.01544 342 -0.60822 -0.59448 -0.01373 344 -0.60840 -0.59495 -0.01345 346 -0.60742 -0.59239 -0.01502 348 -0.60684 -0.59085 -0.01599 350 -0.60755 -0.59276 -0.01480 352 -0.60846 -0.59510 -0.01336 354 -0.60810 -0.59418 -0.01392 356 -0.60706 -0.59145 -0.01561 358 -0.60698 -0.59122 -0.01576 360 -0.60797 -0.59385 -0.01412 362 -0.60850 -0.59520 -0.01330 364 -0.60770 -0.59313 -0.01457 366 -0.60686 -0.59091 -0.01595 368 -0.60729 -0.59205 -0.01524 370 -0.60832 -0.59474 -0.01358 372 -0.70554 -0.71846 0.01291 374 -0.70550 -0.71830 0.01280 376 -0.70548 -0.71823 0.01275 378 -0.70552 -0.71836 0.01284 380 -0.70555 -0.71848 0.01293 382 -0.70553 -0.71840 0.01288 384 -0.70549 -0.71825 0.01276 386 -0.70549 -0.71826 0.01277 388 -0.70553 -0.71842 0.01289 390 -0.70555 -0.71848 0.01293 392 -0.70551 -0.71834 0.01283 394 -0.70548 -0.71823 0.01274 396 -0.70551 -0.71832 0.01281 398 -0.70555 -0.71847 0.01292 400 -0.70554 -0.71844 0.01290 402 -0.70550 -0.71828 0.01278 404 -0.70548 -0.71824 0.01275 406 -0.70552 -0.71838 0.01286 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.65440E-02 ATOM 3 LARGEST SIGMA AT R(747)= 1.608 and MAX DIFF: 0.10887E-01 0.31644E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.68824E+00 0.00000E+00 -0.68824E+00 0.00000E+00 0 0 1 0.76065E-01 -0.53866E-16 0.76065E-01 -0.53866E-16 0 0 2 0.28696E-01 0.11792E-16 0.28696E-01 0.11792E-16 0 0 3 0.42408E-02 0.19674E-17 0.42408E-02 0.19674E-17 0 0 4 0.57575E-02 0.12818E-16 0.57575E-02 0.12818E-16 0 0 5 -0.32812E-02 -0.15478E-16 -0.32812E-02 -0.15478E-16 0 0 6 -0.49052E-04 0.14875E-16 -0.49052E-04 0.14875E-16 0 0 7 -0.11699E-02 0.32484E-17 -0.11699E-02 0.32484E-17 0 0 8 0.47874E-03 0.23362E-16 0.47874E-03 0.23362E-16 0 0 9 -0.26519E-03 0.20750E-16 -0.26519E-03 0.20750E-16 0 0 10 0.53479E-03 0.26562E-17 0.53479E-03 0.26562E-17 0 0 11 -0.12602E-03 0.45624E-17 -0.12602E-03 0.45624E-17 0 0 12 0.30559E-03 0.12644E-17 0.30559E-03 0.12644E-17 0 0 13 0.94389E-04 -0.97230E-17 0.94389E-04 -0.97230E-17 0 0 14 0.57909E-04 -0.85753E-17 0.57909E-04 -0.85753E-17 0 0 15 -0.32315E-04 -0.25360E-16 -0.32315E-04 -0.25360E-16 0 0 16 -0.20498E-04 -0.10962E-16 -0.20498E-04 -0.10962E-16 0 0 17 -0.31534E-04 0.76957E-17 -0.31534E-04 0.76957E-17 0 0 18 -0.39378E-04 0.22336E-17 -0.39378E-04 0.22336E-17 0 0 19 -0.65823E-04 0.44409E-17 -0.65823E-04 0.44409E-17 0 0 20 -0.24566E-04 0.12183E-16 -0.24566E-04 0.12183E-16 0 0 21 -0.38710E-04 0.14515E-16 -0.38710E-04 0.14515E-16 0 0 22 -0.24494E-04 -0.64260E-17 -0.24494E-04 -0.64260E-17 0 0 23 -0.28578E-04 -0.94248E-18 -0.28578E-04 -0.94248E-18 0 0 24 -0.47192E-05 0.00000E+00 -0.47192E-05 0.00000E+00 0 0 25 -0.87824E-05 -0.21382E-16 -0.87824E-05 -0.21382E-16 0 0 26 -0.23286E-05 -0.52519E-17 -0.23286E-05 -0.52519E-17 0 0 27 -0.39871E-06 -0.87031E-17 -0.39871E-06 -0.87031E-17 0 0 28 0.49870E-05 -0.20736E-16 0.49870E-05 -0.20736E-16 0 0 29 0.52826E-05 -0.27650E-16 0.52826E-05 -0.27650E-16 0 0 30 0.16036E-05 -0.78368E-16 0.16036E-05 -0.78368E-16 0 0 31 0.72230E-05 -0.15356E-15 0.72230E-05 -0.15356E-15 0 0 32 0.75267E-06 -0.82587E-16 0.75267E-06 -0.82587E-16 0 0 33 0.68725E-05 0.53275E-16 0.68725E-05 0.53275E-16 0 0 34 -0.30822E-05 0.34632E-16 -0.30822E-05 0.34632E-16 0 0 35 0.67230E-05 0.43148E-16 0.67230E-05 0.43148E-16 0 0 36 -0.46979E-05 0.43391E-16 -0.46979E-05 0.43391E-16 0 0 37 0.60487E-05 0.19651E-16 0.60487E-05 0.19651E-16 0 0 38 -0.63810E-05 0.17685E-16 -0.63810E-05 0.17685E-16 0 0 39 0.62796E-05 -0.49782E-17 0.62796E-05 -0.49782E-17 0 0 40 -0.68928E-05 -0.20373E-16 -0.68928E-05 -0.20373E-16 0 0 41 0.63308E-05 -0.29482E-16 0.63308E-05 -0.29482E-16 0 0 42 -0.71971E-05 -0.23623E-16 -0.71971E-05 -0.23623E-16 0 0 43 0.67566E-05 -0.42353E-16 0.67566E-05 -0.42353E-16 0 0 44 -0.71965E-05 -0.11915E-15 -0.71965E-05 -0.11915E-15 0 0 45 0.69479E-05 -0.14527E-15 0.69479E-05 -0.14527E-15 0 0 46 -0.71605E-05 -0.23867E-15 -0.71605E-05 -0.23867E-15 0 0 47 0.71253E-05 -0.39174E-15 0.71253E-05 -0.39174E-15 0 0 48 -0.71512E-05 0.00000E+00 -0.71512E-05 0.00000E+00 0 0 49 0.71253E-05 0.39861E-15 0.71253E-05 0.39861E-15 0 0 50 -0.71605E-05 0.24317E-15 -0.71605E-05 0.24317E-15 0 0 51 0.69479E-05 0.14552E-15 0.69479E-05 0.14552E-15 0 0 52 -0.71965E-05 0.12006E-15 -0.71965E-05 0.12006E-15 0 0 53 0.67566E-05 0.44392E-16 0.67566E-05 0.44392E-16 0 0 54 -0.71971E-05 0.23620E-16 -0.71971E-05 0.23620E-16 0 0 55 0.63308E-05 0.35034E-16 0.63308E-05 0.35034E-16 0 0 56 -0.68928E-05 0.21913E-16 -0.68928E-05 0.21913E-16 0 0 57 0.62796E-05 0.87428E-17 0.62796E-05 0.87428E-17 0 0 58 -0.63810E-05 -0.15796E-16 -0.63810E-05 -0.15796E-16 0 0 59 0.60487E-05 -0.17036E-16 0.60487E-05 -0.17036E-16 0 0 60 -0.46979E-05 -0.43371E-16 -0.46979E-05 -0.43371E-16 0 0 61 0.67230E-05 -0.37982E-16 0.67230E-05 -0.37982E-16 0 0 62 -0.30822E-05 -0.32671E-16 -0.30822E-05 -0.32671E-16 0 0 63 0.68725E-05 -0.49250E-16 0.68725E-05 -0.49250E-16 0 0 64 0.75267E-06 0.83982E-16 0.75267E-06 0.83982E-16 0 0 65 0.72230E-05 0.15803E-15 0.72230E-05 0.15803E-15 0 0 66 0.16036E-05 0.78366E-16 0.16036E-05 0.78366E-16 0 0 67 0.52826E-05 0.35692E-16 0.52826E-05 0.35692E-16 0 0 68 0.49870E-05 0.22380E-16 0.49870E-05 0.22380E-16 0 0 69 -0.39871E-06 0.10896E-16 -0.39871E-06 0.10896E-16 0 0 70 -0.23286E-05 0.67322E-17 -0.23286E-05 0.67322E-17 0 0 71 -0.87824E-05 0.30637E-16 -0.87824E-05 0.30637E-16 0 0 72 -0.47192E-05 0.00000E+00 -0.47192E-05 0.00000E+00 0 0 73 -0.28578E-04 0.49343E-17 -0.28578E-04 0.49343E-17 0 0 74 -0.24494E-04 0.79063E-17 -0.24494E-04 0.79063E-17 0 0 75 -0.38710E-04 -0.12979E-16 -0.38710E-04 -0.12979E-16 0 0 76 -0.24566E-04 -0.10867E-16 -0.24566E-04 -0.10867E-16 0 0 77 -0.65823E-04 -0.13331E-17 -0.65823E-04 -0.13331E-17 0 0 78 -0.39378E-04 -0.22330E-17 -0.39378E-04 -0.22330E-17 0 0 79 -0.31534E-04 0.14597E-17 -0.31534E-04 0.14597E-17 0 0 80 -0.20498E-04 0.13673E-16 -0.20498E-04 0.13673E-16 0 0 81 -0.32315E-04 0.29241E-16 -0.32315E-04 0.29241E-16 0 0 82 0.57909E-04 0.80686E-17 0.57909E-04 0.80686E-17 0 0 83 0.94389E-04 0.15063E-16 0.94389E-04 0.15063E-16 0 0 84 0.30559E-03 -0.12850E-17 0.30559E-03 -0.12850E-17 0 0 85 -0.12602E-03 -0.41831E-17 -0.12602E-03 -0.41831E-17 0 0 86 0.53479E-03 -0.10650E-17 0.53479E-03 -0.10650E-17 0 0 87 -0.26519E-03 -0.19946E-16 -0.26519E-03 -0.19946E-16 0 0 88 0.47874E-03 -0.25061E-16 0.47874E-03 -0.25061E-16 0 0 89 -0.11699E-02 -0.47286E-17 -0.11699E-02 -0.47286E-17 0 0 90 -0.49052E-04 -0.14870E-16 -0.49052E-04 -0.14870E-16 0 0 91 -0.32812E-02 0.19984E-16 -0.32812E-02 0.19984E-16 0 0 92 0.57575E-02 -0.15367E-16 0.57575E-02 -0.15367E-16 0 0 93 0.42408E-02 -0.18134E-16 0.42408E-02 -0.18134E-16 0 0 94 0.28696E-01 -0.29453E-16 0.28696E-01 -0.29453E-16 0 0 95 0.76065E-01 -0.15416E-16 0.76065E-01 -0.15416E-16 v-mean, v0,u0 (1.860539505216889E-002,-7.798693878533872E-018) (1.351369300134863E-003,-7.798693878533872E-018) (287.064964891244,0.000000000000000E+000) (-1.725402575203403E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -525.889985 1879.668810 SPHERE CHARGE L= 2 : 0.000013 -0.000125 SPHERE CHARGE L= 3 : 0.006524 0.004204 SPHERE CHARGE L= 4 : 0.000374 -0.000381 SPHERE CHARGE L= 4 : -0.000006 -0.000110 SPHERE CHARGE L= 5 : 0.000043 0.000027 SPHERE CHARGE L= 6 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000170 0.000215 SPHERE CHARGE TOTAL= -525.882867 SPHERE= 2 Fe L= 0 : -525.889985 1879.668810 SPHERE CHARGE L= 2 : 0.000013 -0.000125 SPHERE CHARGE L= 3 : 0.006524 0.004204 SPHERE CHARGE L= 4 : 0.000374 -0.000381 SPHERE CHARGE L= 4 : -0.000006 -0.000110 SPHERE CHARGE L= 5 : 0.000043 0.000027 SPHERE CHARGE L= 6 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000170 0.000215 SPHERE CHARGE TOTAL= -525.882867 SPHERE= 3 As L= 0 : -938.443092 3391.690980 SPHERE CHARGE L= 1 : 0.000711 0.000308 SPHERE CHARGE L= 2 : 0.000013 -0.000095 SPHERE CHARGE L= 3 : 0.000256 -0.000232 SPHERE CHARGE L= 4 : 0.000075 0.000062 SPHERE CHARGE L= 4 : 0.000015 0.000014 SPHERE CHARGE L= 5 : 0.000009 0.000013 SPHERE CHARGE L= 5 : 0.000037 0.000053 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000007 0.000011 SPHERE CHARGE TOTAL= -938.441968 SPHERE= 4 As L= 0 : -938.443092 3391.690980 SPHERE CHARGE L= 1 : 0.000711 0.000308 SPHERE CHARGE L= 2 : 0.000013 -0.000095 SPHERE CHARGE L= 3 : 0.000256 -0.000232 SPHERE CHARGE L= 4 : 0.000075 0.000062 SPHERE CHARGE L= 4 : 0.000015 0.000014 SPHERE CHARGE L= 5 : 0.000009 0.000013 SPHERE CHARGE L= 5 : 0.000037 0.000053 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000007 0.000011 SPHERE CHARGE TOTAL= -938.441968 SPHERE= 5 Li L= 0 : -4.063233 5.380529 SPHERE CHARGE L= 1 : 0.000200 -0.000616 SPHERE CHARGE L= 2 : 0.000213 -0.000483 SPHERE CHARGE L= 3 : 0.000936 -0.001836 SPHERE CHARGE L= 4 : 0.000092 -0.000167 SPHERE CHARGE L= 4 : 0.000222 -0.000395 SPHERE CHARGE L= 5 : 0.000016 0.000023 SPHERE CHARGE L= 5 : 0.000017 -0.000009 SPHERE CHARGE L= 6 : 0.000015 0.000040 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE TOTAL= -4.061516 SPHERE= 6 Li L= 0 : -4.063233 5.380529 SPHERE CHARGE L= 1 : 0.000200 -0.000616 SPHERE CHARGE L= 2 : 0.000213 -0.000483 SPHERE CHARGE L= 3 : 0.000936 -0.001836 SPHERE CHARGE L= 4 : 0.000092 -0.000167 SPHERE CHARGE L= 4 : 0.000222 -0.000395 SPHERE CHARGE L= 5 : 0.000016 0.000023 SPHERE CHARGE L= 5 : 0.000017 -0.000009 SPHERE CHARGE L= 6 : 0.000015 0.000040 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE TOTAL= -4.061516 PLANE WAVE CONTRIBUTION TOTAL= -0.193965 2. CONSTANT TERMS (H) SPHERE 1 Fe = -13.585849 SPHERE 2 As = -35.599751 SPHERE 3 Li = -1.228485 -------------------------------------------------------------------------------- TOTAL VALUE = -2987.380752 (H) :DEN : DENSITY INTEGRALS = -5974.761504 :DEN : DENSITY INTEGRALS = -5974.761504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60070 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54083 -0.46612 v5,v5c,v5x -1.36837 -0.60070 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67816 -0.67541 v5,v5c,v5x 0.00275 0.67816 -0.67541 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 1. PERCENT TIME COULOMB POT INT: 0.1 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 3. PERCENT TIME XCPOT SPHERES : 2.3 57. PERCENT TIME XCPOT INTERST : 1.2 30. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.11 0.00 TIME REANALYSE : 0.1 3. PERCENT