-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 51 NOT EQUIV ATOM Ba LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 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: 0.500 0.000 0.250 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.500 0.000 0.750 -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: 0.000 0.000 0.354 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.000 0.645 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 1 MB iff1-3,faciff 60 60 192 2.00000000000000 allocation of cfft,cfft1,ust,fft: 66 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Ba Z=56.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.826585090 0.000000000 L= 2 M= 0 SPHERE MM = 0.014208688 0.000000000 L= 4 M= 0 SPHERE MM = 0.065834365 0.000000000 L= 4 M= 4 SPHERE MM = 0.057302703 0.000000000 L= 6 M= 0 SPHERE MM = -0.106971329 0.000000000 L= 6 M= 4 SPHERE MM = 0.152192120 0.000000000 L= 4 M=-4 SPHERE MM = 0.057302703 0.000000000 L= 6 M=-4 SPHERE MM = 0.152192120 0.000000000 ATOM= 2 Fe Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 SPHERE MM = 0.272358662 0.000000000 L= 2 M= 0 SPHERE MM = 0.060984958 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.648233589 L= 4 M= 0 SPHERE MM = 0.379446279 0.000000000 L= 4 M= 4 SPHERE MM = 0.156548500 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.010583616 L= 6 M= 0 SPHERE MM = -0.321616348 0.000000000 L= 6 M= 4 SPHERE MM = 0.776502364 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.648233589 L= 4 M=-4 SPHERE MM = 0.156548500 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.010583616 L= 6 M=-4 SPHERE MM = 0.776502364 0.000000000 ATOM= 3 As Z=33.00 LM= 10 POSITION= 0.500 0.000 0.750 L= 0 M= 0 SPHERE MM = 0.619765641 0.000000000 L= 1 M= 0 SPHERE MM = 0.044671586 0.000000000 L= 2 M= 0 SPHERE MM = 0.007876052 0.000000000 L= 3 M= 0 SPHERE MM = -0.145766695 0.000000000 L= 4 M= 0 SPHERE MM = 0.125572287 0.000000000 L= 4 M= 4 SPHERE MM = -0.065444693 0.000000000 L= 5 M= 0 SPHERE MM = -0.012761342 0.000000000 L= 5 M= 4 SPHERE MM = 0.082931408 0.000000000 L= 6 M= 0 SPHERE MM = -0.042880217 0.000000000 L= 6 M= 4 SPHERE MM = -0.050873050 0.000000000 L= 4 M=-4 SPHERE MM = -0.065444693 0.000000000 L= 5 M=-4 SPHERE MM = 0.082931408 0.000000000 L= 6 M=-4 SPHERE MM = -0.050873050 0.000000000 ATOM= 1 Ba Z=56.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.497124466 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.003669300 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.071195057 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.063232874 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.105532613 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.150651122 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.063232874 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.150651122 0.000000000 ATOM= 2 Fe Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.726549834 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.070968306 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.637896187 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.394604952 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.138152404 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.012978814 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.316001228 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.766113541 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.637896187 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.138152404 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.012978814 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.766113541 0.000000000 ATOM= 3 As Z=33.00 LM= 10 POSITION= 0.000 0.000 0.354 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.039838746 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.042086311 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.008551007 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.148525098 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.124892422 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.065016742 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.012704861 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.080887842 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.042508205 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.050726925 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.065016742 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.080887842 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.050726925 0.000000000 ATOM= 1 Ba Z=56.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.323709556 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.010539388 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.005360692 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.005930171 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001438716 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001540998 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.005930171 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001540998 0.000000000 ATOM= 2 Fe Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.998908496 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.009983348 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010337402 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.015158673 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.018396095 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.002395198 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005615120 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010388823 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010337402 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.018396095 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.002395198 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010388823 0.000000000 ATOM= 3 As Z=33.00 LM= 10 POSITION= 0.000 0.000 0.354 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.659604386 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.002585275 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000674956 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002758403 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000679865 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000427950 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000056481 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002043566 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000372012 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000146125 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000427950 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002043566 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000146125 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 =29.99886 amass, r0: 137.300003051758 1.169883050906694E-004 nuc: 156 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17812E+00 :EFG001: EFG = -8.25462 *10**21 V / m**2 V20 TOT/SRF= -7.14871 -0.04169 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 4.12731 0.00000 0.00000 4.12731 0.00000 0.00000 0.00000 4.12731 0.00000 0.00000 4.12731 0.00000 0.00000 0.00000 -8.25462 0.00000 0.00000 -8.25462 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: 55.7999992370605 8.665567264601546E-005 nuc: 41 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.51025E+00 :EFG002: EFG = 1.01301 *10**21 V / m**2 V20 TOT/SRF= 0.87729 -0.03017 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 -0.50650 0.00000 0.00000 -0.50650 0.00000 0.00000 0.00000 -0.50650 0.00000 0.00000 -0.50650 0.00000 0.00000 0.00000 1.01301 0.00000 0.00000 1.01301 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: 74.9000015258789 9.559009111652138E-005 nuc: 49 ATOMNUMBER= 3 As VCOUL-ZERO = 0.29699E+00 :EFG003: EFG = -0.30862 *10**21 V / m**2 V20 TOT/SRF= -0.26727 -0.00690 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 0.15431 0.00000 0.00000 0.15431 0.00000 0.00000 0.00000 0.15431 0.00000 0.00000 0.15431 0.00000 0.00000 0.00000 -0.30862 0.00000 0.00000 -0.30862 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 -0.70668 -0.70687 0.00018 4 -0.70675 -0.70689 0.00015 6 -0.70677 -0.70690 0.00013 8 -0.70672 -0.70688 0.00016 10 -0.70667 -0.70686 0.00019 12 -0.70671 -0.70688 0.00017 14 -0.70677 -0.70690 0.00013 16 -0.70676 -0.70690 0.00014 18 -0.70670 -0.70687 0.00017 20 -0.70668 -0.70686 0.00019 22 -0.70673 -0.70689 0.00016 24 -0.70678 -0.70691 0.00013 26 -0.70674 -0.70689 0.00015 28 -0.70668 -0.70686 0.00018 30 -0.70669 -0.70687 0.00018 32 -0.70676 -0.70690 0.00014 34 -0.70677 -0.70690 0.00013 36 -0.70671 -0.70688 0.00017 38 -0.70823 -0.70845 0.00021 40 -0.70892 -0.70881 -0.00011 42 -0.70981 -0.70933 -0.00047 44 -0.70957 -0.70919 -0.00038 46 -0.70853 -0.70860 0.00007 48 -0.70835 -0.70851 0.00016 50 -0.70933 -0.70905 -0.00028 52 -0.70987 -0.70937 -0.00050 54 -0.70920 -0.70897 -0.00023 56 -0.70828 -0.70847 0.00019 58 -0.70865 -0.70867 0.00002 60 -0.70966 -0.70925 -0.00042 62 -0.70975 -0.70929 -0.00045 64 -0.70878 -0.70874 -0.00004 66 -0.70825 -0.70845 0.00021 68 -0.70906 -0.70889 -0.00017 70 -0.70985 -0.70936 -0.00049 72 -0.70945 -0.70912 -0.00033 74 -0.70843 -0.70855 0.00012 76 -0.71054 -0.71082 0.00028 78 -0.71311 -0.71296 -0.00015 80 -0.71386 -0.71386 0.00000 82 -0.71222 -0.71210 -0.00012 84 -0.70998 -0.71046 0.00048 86 -0.71152 -0.71153 0.00001 88 -0.71368 -0.71362 -0.00006 90 -0.71353 -0.71344 -0.00009 92 -0.71117 -0.71126 0.00010 94 -0.71010 -0.71053 0.00044 96 -0.71255 -0.71240 -0.00015 98 -0.71390 -0.71391 0.00001 100 -0.71284 -0.71269 -0.00016 102 -0.71029 -0.71066 0.00037 104 -0.71084 -0.71103 0.00019 106 -0.71334 -0.71321 -0.00012 108 -0.71379 -0.71376 -0.00002 110 -0.71187 -0.71181 -0.00006 112 -0.71061 -0.71091 0.00030 114 -0.71367 -0.71331 -0.00036 116 -0.71616 -0.71672 0.00055 118 -0.71564 -0.71575 0.00011 120 -0.71208 -0.71194 -0.00014 122 -0.71119 -0.71129 0.00011 124 -0.71502 -0.71484 -0.00018 126 -0.71628 -0.71697 0.00069 128 -0.71462 -0.71433 -0.00029 130 -0.71087 -0.71108 0.00021 132 -0.71260 -0.71235 -0.00025 134 -0.71587 -0.71614 0.00028 136 -0.71604 -0.71646 0.00043 138 -0.71314 -0.71281 -0.00033 140 -0.71068 -0.71095 0.00028 142 -0.71417 -0.71382 -0.00035 144 -0.71624 -0.71689 0.00064 146 -0.71536 -0.71531 -0.00004 148 -0.71160 -0.71158 -0.00001 150 -0.71029 -0.71019 -0.00010 152 -0.71484 -0.71439 -0.00044 154 -0.71609 -0.71616 0.00007 156 -0.71331 -0.71271 -0.00060 158 -0.70926 -0.70948 0.00023 160 -0.71207 -0.71158 -0.00049 162 -0.71579 -0.71569 -0.00010 164 -0.71554 -0.71532 -0.00021 166 -0.71144 -0.71106 -0.00038 168 -0.70948 -0.70963 0.00015 170 -0.71387 -0.71329 -0.00059 172 -0.71615 -0.71626 0.00011 174 -0.71439 -0.71386 -0.00053 176 -0.70983 -0.70987 0.00004 178 -0.71084 -0.71059 -0.00024 180 -0.71522 -0.71489 -0.00033 182 -0.71597 -0.71597 0.00000 184 -0.71270 -0.71213 -0.00057 186 -0.70778 -0.70837 0.00059 188 -0.71101 -0.71101 0.00000 190 -0.71435 -0.71476 0.00041 192 -0.71354 -0.71370 0.00016 194 -0.70927 -0.70951 0.00024 196 -0.70835 -0.70880 0.00044 198 -0.71268 -0.71269 0.00002 200 -0.71455 -0.71505 0.00049 202 -0.71216 -0.71214 -0.00002 204 -0.70804 -0.70856 0.00052 206 -0.70982 -0.70996 0.00014 208 -0.71388 -0.71413 0.00025 210 -0.71415 -0.71448 0.00034 212 -0.71041 -0.71047 0.00006 214 -0.70785 -0.70842 0.00057 216 -0.71160 -0.71157 -0.00003 218 -0.71448 -0.71495 0.00047 220 -0.71314 -0.71322 0.00008 222 -0.70877 -0.70911 0.00034 224 -0.71029 -0.71019 -0.00010 226 -0.71484 -0.71439 -0.00044 228 -0.71609 -0.71616 0.00007 230 -0.71331 -0.71271 -0.00060 232 -0.70926 -0.70948 0.00023 234 -0.71207 -0.71158 -0.00049 236 -0.71579 -0.71569 -0.00010 238 -0.71554 -0.71532 -0.00021 240 -0.71144 -0.71106 -0.00038 242 -0.70948 -0.70963 0.00015 244 -0.71387 -0.71329 -0.00059 246 -0.71615 -0.71626 0.00011 248 -0.71439 -0.71386 -0.00053 250 -0.70983 -0.70987 0.00004 252 -0.71084 -0.71059 -0.00024 254 -0.71522 -0.71489 -0.00033 256 -0.71597 -0.71597 0.00000 258 -0.71270 -0.71213 -0.00057 260 -0.71061 -0.71091 0.00030 262 -0.71367 -0.71331 -0.00036 264 -0.71616 -0.71672 0.00055 266 -0.71564 -0.71575 0.00011 268 -0.71208 -0.71194 -0.00014 270 -0.71119 -0.71129 0.00011 272 -0.71502 -0.71484 -0.00018 274 -0.71628 -0.71697 0.00069 276 -0.71462 -0.71433 -0.00029 278 -0.71087 -0.71108 0.00021 280 -0.71260 -0.71235 -0.00025 282 -0.71587 -0.71614 0.00028 284 -0.71604 -0.71646 0.00043 286 -0.71314 -0.71281 -0.00033 288 -0.71068 -0.71095 0.00028 290 -0.71417 -0.71382 -0.00035 292 -0.71624 -0.71689 0.00064 294 -0.71536 -0.71531 -0.00004 296 -0.71160 -0.71158 -0.00001 298 -0.71054 -0.71082 0.00028 300 -0.71311 -0.71296 -0.00015 302 -0.71386 -0.71386 0.00000 304 -0.71222 -0.71210 -0.00012 306 -0.70998 -0.71046 0.00048 308 -0.71152 -0.71153 0.00001 310 -0.71368 -0.71362 -0.00006 312 -0.71353 -0.71344 -0.00009 314 -0.71117 -0.71126 0.00010 316 -0.71010 -0.71053 0.00044 318 -0.71255 -0.71240 -0.00015 320 -0.71390 -0.71391 0.00001 322 -0.71284 -0.71269 -0.00016 324 -0.71029 -0.71066 0.00037 326 -0.71084 -0.71103 0.00019 328 -0.71334 -0.71321 -0.00012 330 -0.71379 -0.71376 -0.00002 332 -0.71187 -0.71181 -0.00006 334 -0.70823 -0.70845 0.00021 336 -0.70892 -0.70881 -0.00011 338 -0.70981 -0.70933 -0.00047 340 -0.70957 -0.70919 -0.00038 342 -0.70853 -0.70860 0.00007 344 -0.70835 -0.70851 0.00016 346 -0.70933 -0.70905 -0.00028 348 -0.70987 -0.70937 -0.00050 350 -0.70920 -0.70897 -0.00023 352 -0.70828 -0.70847 0.00019 354 -0.70865 -0.70867 0.00002 356 -0.70966 -0.70925 -0.00042 358 -0.70975 -0.70929 -0.00045 360 -0.70878 -0.70874 -0.00004 362 -0.70825 -0.70845 0.00021 364 -0.70906 -0.70889 -0.00017 366 -0.70985 -0.70936 -0.00049 368 -0.70945 -0.70912 -0.00033 370 -0.70843 -0.70855 0.00012 372 -0.70668 -0.70687 0.00018 374 -0.70675 -0.70689 0.00015 376 -0.70677 -0.70690 0.00013 378 -0.70672 -0.70688 0.00016 380 -0.70667 -0.70686 0.00019 382 -0.70671 -0.70688 0.00017 384 -0.70677 -0.70690 0.00013 386 -0.70676 -0.70690 0.00014 388 -0.70670 -0.70687 0.00017 390 -0.70668 -0.70686 0.00019 392 -0.70673 -0.70689 0.00016 394 -0.70678 -0.70691 0.00013 396 -0.70674 -0.70689 0.00015 398 -0.70668 -0.70686 0.00018 400 -0.70669 -0.70687 0.00018 402 -0.70676 -0.70690 0.00014 404 -0.70677 -0.70690 0.00013 406 -0.70671 -0.70688 0.00017 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.31060E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.31060E-03 0.69264E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.65994 -0.66576 0.00582 4 -0.66973 -0.67342 0.00369 6 -0.68519 -0.68544 0.00025 8 -0.69938 -0.69654 -0.00284 10 -0.70590 -0.70170 -0.00420 12 -0.70191 -0.69854 -0.00337 14 -0.68914 -0.68852 -0.00062 16 -0.67330 -0.67620 0.00290 18 -0.66156 -0.66703 0.00547 20 -0.65895 -0.66498 0.00603 22 -0.66652 -0.67092 0.00440 24 -0.68115 -0.68230 0.00115 26 -0.69634 -0.69415 -0.00219 28 -0.70522 -0.70116 -0.00406 30 -0.70388 -0.70009 -0.00379 32 -0.69290 -0.69146 -0.00144 34 -0.67715 -0.67919 0.00204 36 -0.66377 -0.66877 0.00500 38 -0.63539 -0.64231 0.00693 40 -0.65289 -0.65914 0.00626 42 -0.70364 -0.70358 -0.00006 44 -0.76461 -0.75792 -0.00669 46 -0.80495 -0.79746 -0.00749 48 -0.80975 -0.80240 -0.00735 50 -0.77748 -0.77016 -0.00732 52 -0.71934 -0.71715 -0.00219 54 -0.66284 -0.66817 0.00533 56 -0.63646 -0.64339 0.00693 58 -0.64516 -0.65190 0.00674 60 -0.68862 -0.69067 0.00205 62 -0.75035 -0.74473 -0.00562 64 -0.79786 -0.79027 -0.00760 66 -0.81218 -0.80491 -0.00727 68 -0.78864 -0.78106 -0.00758 70 -0.73510 -0.73100 -0.00410 72 -0.67486 -0.67876 0.00391 74 -0.63970 -0.64661 0.00691 76 -0.62887 -0.62579 -0.00309 78 -0.67507 -0.67909 0.00401 80 -0.77070 -0.76919 -0.00151 82 -0.85758 -0.85912 0.00154 84 -0.89672 -0.90305 0.00634 86 -0.87280 -0.87599 0.00320 88 -0.79536 -0.79352 -0.00183 90 -0.69613 -0.69926 0.00314 92 -0.63496 -0.63443 -0.00053 94 -0.62553 -0.62055 -0.00499 96 -0.65771 -0.66133 0.00361 98 -0.74522 -0.74491 -0.00030 100 -0.83931 -0.83926 -0.00005 102 -0.89263 -0.89839 0.00576 104 -0.88459 -0.88925 0.00467 106 -0.81841 -0.81714 -0.00127 108 -0.71993 -0.72139 0.00146 110 -0.64440 -0.64635 0.00194 112 -0.63108 -0.61957 -0.01150 114 -0.65009 -0.64861 -0.00148 116 -0.72804 -0.72848 0.00044 118 -0.83320 -0.83178 -0.00142 120 -0.90625 -0.91039 0.00413 122 -0.91531 -0.92039 0.00508 124 -0.85599 -0.85583 -0.00016 126 -0.75481 -0.75373 -0.00108 128 -0.66341 -0.66446 0.00105 130 -0.63203 -0.62142 -0.01061 132 -0.64087 -0.63603 -0.00484 134 -0.70302 -0.70482 0.00180 136 -0.80831 -0.80618 -0.00213 138 -0.89305 -0.89589 0.00284 140 -0.91991 -0.92550 0.00558 142 -0.87613 -0.87747 0.00134 144 -0.78193 -0.77989 -0.00204 146 -0.68115 -0.68332 0.00217 148 -0.63510 -0.62692 -0.00817 150 -0.66552 -0.67132 0.00579 152 -0.70565 -0.70928 0.00363 154 -0.77376 -0.77206 -0.00170 156 -0.83687 -0.83335 -0.00353 158 -0.86661 -0.86289 -0.00372 160 -0.84832 -0.84472 -0.00360 162 -0.79134 -0.78876 -0.00258 164 -0.72108 -0.72347 0.00240 166 -0.67192 -0.67752 0.00560 168 -0.66168 -0.66755 0.00587 170 -0.69213 -0.69671 0.00458 172 -0.75576 -0.75529 -0.00047 174 -0.82330 -0.81991 -0.00339 176 -0.86346 -0.85976 -0.00370 178 -0.85729 -0.85363 -0.00366 180 -0.80800 -0.80488 -0.00311 182 -0.73798 -0.73895 0.00097 184 -0.68083 -0.68604 0.00522 186 -0.75934 -0.75839 -0.00095 188 -0.75917 -0.75850 -0.00067 190 -0.75798 -0.75866 0.00068 192 -0.75845 -0.75862 0.00017 194 -0.75933 -0.75844 -0.00089 196 -0.75935 -0.75841 -0.00094 198 -0.75879 -0.75857 -0.00022 200 -0.75784 -0.75867 0.00083 202 -0.75894 -0.75855 -0.00039 204 -0.75935 -0.75840 -0.00094 206 -0.75930 -0.75846 -0.00084 208 -0.75828 -0.75863 0.00036 210 -0.75812 -0.75865 0.00053 212 -0.75925 -0.75848 -0.00077 214 -0.75935 -0.75840 -0.00095 216 -0.75907 -0.75853 -0.00054 218 -0.75789 -0.75867 0.00078 220 -0.75863 -0.75860 -0.00003 222 -0.75934 -0.75843 -0.00092 224 -0.86074 -0.85706 -0.00368 226 -0.81584 -0.81257 -0.00327 228 -0.74680 -0.74704 0.00023 230 -0.68619 -0.69112 0.00493 232 -0.66072 -0.66660 0.00588 234 -0.67607 -0.68150 0.00544 236 -0.72938 -0.73107 0.00170 238 -0.79981 -0.79693 -0.00288 240 -0.85314 -0.84951 -0.00363 242 -0.86542 -0.86171 -0.00371 244 -0.83033 -0.82686 -0.00347 246 -0.76477 -0.76365 -0.00112 248 -0.69863 -0.70277 0.00414 250 -0.66328 -0.66912 0.00584 252 -0.66840 -0.67412 0.00572 254 -0.71315 -0.71619 0.00305 256 -0.78263 -0.78045 -0.00219 258 -0.84288 -0.83932 -0.00357 260 -0.92049 -0.92614 0.00564 262 -0.88502 -0.88713 0.00210 264 -0.79527 -0.79307 -0.00220 266 -0.69161 -0.69377 0.00215 268 -0.63760 -0.63103 -0.00657 270 -0.63327 -0.62372 -0.00955 272 -0.67173 -0.67354 0.00180 274 -0.76840 -0.76674 -0.00166 276 -0.86643 -0.86700 0.00058 278 -0.91818 -0.92357 0.00539 280 -0.90015 -0.90367 0.00352 282 -0.82099 -0.81912 -0.00186 284 -0.71522 -0.71641 0.00120 286 -0.64500 -0.64189 -0.00311 288 -0.63131 -0.62003 -0.01128 290 -0.65621 -0.65614 -0.00007 292 -0.74130 -0.74095 -0.00035 294 -0.84489 -0.84406 -0.00084 296 -0.91132 -0.91598 0.00466 298 -0.88909 -0.89436 0.00527 300 -0.82916 -0.82844 -0.00073 302 -0.73247 -0.73301 0.00054 304 -0.65055 -0.65347 0.00292 306 -0.62474 -0.61923 -0.00551 308 -0.63923 -0.63999 0.00076 310 -0.70776 -0.71011 0.00235 312 -0.80712 -0.80547 -0.00165 314 -0.87914 -0.88311 0.00397 316 -0.89518 -0.90130 0.00612 318 -0.84880 -0.84952 0.00072 320 -0.75801 -0.75700 -0.00101 322 -0.66590 -0.66988 0.00399 324 -0.62689 -0.62273 -0.00416 326 -0.63154 -0.62969 -0.00185 328 -0.68519 -0.68890 0.00372 330 -0.78319 -0.78140 -0.00179 332 -0.86559 -0.86797 0.00238 334 -0.81248 -0.80523 -0.00725 336 -0.79351 -0.78590 -0.00761 338 -0.74282 -0.73791 -0.00492 340 -0.68155 -0.68457 0.00302 342 -0.64215 -0.64901 0.00685 344 -0.63781 -0.64474 0.00693 346 -0.66861 -0.67329 0.00468 348 -0.72725 -0.72407 -0.00318 350 -0.78329 -0.77580 -0.00749 352 -0.81127 -0.80397 -0.00730 354 -0.80168 -0.79413 -0.00755 356 -0.75763 -0.75142 -0.00622 358 -0.69601 -0.69702 0.00101 360 -0.64874 -0.65529 0.00655 362 -0.63565 -0.64258 0.00693 364 -0.65759 -0.66344 0.00585 366 -0.71145 -0.71031 -0.00114 368 -0.77124 -0.76418 -0.00705 370 -0.80764 -0.80022 -0.00742 372 -0.70463 -0.70069 -0.00394 374 -0.69467 -0.69284 -0.00183 376 -0.67914 -0.68073 0.00160 378 -0.66508 -0.66979 0.00471 380 -0.65870 -0.66479 0.00609 382 -0.66260 -0.66785 0.00525 384 -0.67520 -0.67767 0.00247 386 -0.69105 -0.69001 -0.00104 388 -0.70297 -0.69938 -0.00360 390 -0.70565 -0.70149 -0.00415 392 -0.69792 -0.69539 -0.00253 394 -0.68317 -0.68387 0.00070 396 -0.66807 -0.67213 0.00406 398 -0.65936 -0.66531 0.00594 400 -0.66067 -0.66634 0.00566 402 -0.67148 -0.67478 0.00330 404 -0.68718 -0.68699 -0.00019 406 -0.70071 -0.69759 -0.00312 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.40456E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.40456E-02 0.11504E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85356 -0.85360 0.00004 4 -0.85339 -0.85346 0.00007 6 -0.85332 -0.85341 0.00009 8 -0.85346 -0.85352 0.00006 10 -0.85359 -0.85362 0.00003 12 -0.85350 -0.85355 0.00005 14 -0.85334 -0.85342 0.00008 16 -0.85335 -0.85343 0.00008 18 -0.85352 -0.85357 0.00005 20 -0.85358 -0.85362 0.00004 22 -0.85344 -0.85350 0.00006 24 -0.85332 -0.85340 0.00009 26 -0.85341 -0.85348 0.00007 28 -0.85357 -0.85361 0.00004 30 -0.85354 -0.85359 0.00004 32 -0.85337 -0.85345 0.00008 34 -0.85333 -0.85341 0.00009 36 -0.85348 -0.85354 0.00006 38 -0.88560 -0.88509 -0.00051 40 -0.88339 -0.88322 -0.00017 42 -0.88025 -0.88055 0.00030 44 -0.88113 -0.88130 0.00017 46 -0.88465 -0.88429 -0.00036 48 -0.88525 -0.88479 -0.00045 50 -0.88198 -0.88202 0.00004 52 -0.88001 -0.88034 0.00033 54 -0.88244 -0.88241 -0.00003 56 -0.88544 -0.88496 -0.00048 58 -0.88427 -0.88396 -0.00031 60 -0.88078 -0.88100 0.00022 62 -0.88048 -0.88074 0.00026 64 -0.88384 -0.88360 -0.00024 66 -0.88556 -0.88506 -0.00050 68 -0.88292 -0.88282 -0.00010 70 -0.88009 -0.88041 0.00032 72 -0.88154 -0.88164 0.00010 74 -0.88498 -0.88457 -0.00041 76 -0.91818 -0.91763 -0.00055 78 -0.90597 -0.90643 0.00045 80 -0.90084 -0.90171 0.00087 82 -0.91087 -0.91092 0.00005 84 -0.92024 -0.91952 -0.00072 86 -0.91416 -0.91393 -0.00022 88 -0.90222 -0.90298 0.00076 90 -0.90328 -0.90395 0.00067 92 -0.91566 -0.91531 -0.00035 94 -0.91982 -0.91913 -0.00069 96 -0.90918 -0.90937 0.00019 98 -0.90056 -0.90144 0.00089 100 -0.90754 -0.90786 0.00032 102 -0.91913 -0.91849 -0.00063 104 -0.91702 -0.91656 -0.00046 106 -0.90454 -0.90511 0.00057 108 -0.90140 -0.90222 0.00082 110 -0.91254 -0.91245 -0.00009 112 -0.93136 -0.93105 -0.00030 114 -0.91859 -0.91856 -0.00003 116 -0.90069 -0.90079 0.00010 118 -0.90569 -0.90581 0.00011 120 -0.92586 -0.92568 -0.00018 122 -0.92930 -0.92904 -0.00026 124 -0.91050 -0.91058 0.00009 126 -0.89936 -0.89945 0.00009 128 -0.91316 -0.91321 0.00005 130 -0.93043 -0.93015 -0.00028 132 -0.92365 -0.92352 -0.00013 134 -0.90368 -0.90379 0.00011 136 -0.90200 -0.90210 0.00011 138 -0.92121 -0.92112 -0.00008 140 -0.93112 -0.93083 -0.00030 142 -0.91588 -0.91589 0.00002 144 -0.89981 -0.89990 0.00009 146 -0.90799 -0.90809 0.00010 148 -0.92776 -0.92754 -0.00022 150 -0.90633 -0.90675 0.00042 152 -0.88766 -0.88744 -0.00021 154 -0.88008 -0.87931 -0.00077 156 -0.89504 -0.89519 0.00015 158 -0.90955 -0.91001 0.00046 160 -0.90008 -0.90038 0.00031 162 -0.88210 -0.88150 -0.00060 164 -0.88365 -0.88317 -0.00048 166 -0.90240 -0.90276 0.00036 168 -0.90889 -0.90934 0.00045 170 -0.89248 -0.89252 0.00004 172 -0.87967 -0.87886 -0.00081 174 -0.89000 -0.88992 -0.00008 176 -0.90780 -0.90824 0.00044 178 -0.90451 -0.90491 0.00040 180 -0.88552 -0.88517 -0.00035 182 -0.88090 -0.88020 -0.00070 184 -0.89760 -0.89783 0.00024 186 -0.87506 -0.87516 0.00010 188 -0.86741 -0.86755 0.00015 190 -0.85673 -0.85674 0.00001 192 -0.85971 -0.85979 0.00007 194 -0.87176 -0.87189 0.00013 196 -0.87382 -0.87394 0.00011 198 -0.86258 -0.86270 0.00012 200 -0.85593 -0.85592 -0.00001 202 -0.86416 -0.86430 0.00013 204 -0.87451 -0.87461 0.00010 206 -0.87043 -0.87058 0.00014 208 -0.85851 -0.85856 0.00005 210 -0.85751 -0.85753 0.00003 212 -0.86897 -0.86912 0.00015 214 -0.87492 -0.87502 0.00010 216 -0.86579 -0.86593 0.00014 218 -0.85620 -0.85619 0.00000 220 -0.86108 -0.86118 0.00010 222 -0.87290 -0.87302 0.00012 224 -0.85057 -0.84992 -0.00065 226 -0.84463 -0.84484 0.00021 228 -0.84213 -0.84271 0.00058 230 -0.84701 -0.84688 -0.00013 232 -0.85158 -0.85078 -0.00080 234 -0.84861 -0.84824 -0.00037 236 -0.84280 -0.84328 0.00048 238 -0.84332 -0.84372 0.00040 240 -0.84935 -0.84887 -0.00047 242 -0.85137 -0.85060 -0.00077 244 -0.84619 -0.84618 -0.00001 246 -0.84199 -0.84259 0.00060 248 -0.84539 -0.84549 0.00010 250 -0.85103 -0.85031 -0.00072 252 -0.85001 -0.84943 -0.00057 254 -0.84393 -0.84425 0.00031 256 -0.84240 -0.84294 0.00054 258 -0.84783 -0.84757 -0.00025 260 -0.84443 -0.84469 0.00026 262 -0.84304 -0.84313 0.00009 264 -0.84105 -0.84090 -0.00014 266 -0.84161 -0.84153 -0.00008 268 -0.84383 -0.84402 0.00019 270 -0.84421 -0.84444 0.00024 272 -0.84214 -0.84213 -0.00002 274 -0.84089 -0.84073 -0.00016 276 -0.84244 -0.84246 0.00002 278 -0.84433 -0.84458 0.00025 280 -0.84359 -0.84375 0.00016 282 -0.84138 -0.84128 -0.00010 284 -0.84119 -0.84107 -0.00013 286 -0.84332 -0.84345 0.00013 288 -0.84440 -0.84466 0.00026 290 -0.84274 -0.84279 0.00006 292 -0.84094 -0.84079 -0.00016 294 -0.84186 -0.84182 -0.00005 296 -0.84404 -0.84425 0.00021 298 -0.84678 -0.84751 0.00073 300 -0.84642 -0.84608 -0.00034 302 -0.84627 -0.84548 -0.00079 304 -0.84657 -0.84666 0.00009 306 -0.84684 -0.84776 0.00091 308 -0.84667 -0.84704 0.00038 310 -0.84631 -0.84564 -0.00067 312 -0.84634 -0.84577 -0.00058 314 -0.84671 -0.84722 0.00051 316 -0.84683 -0.84771 0.00088 318 -0.84652 -0.84646 -0.00006 320 -0.84626 -0.84545 -0.00081 322 -0.84647 -0.84627 -0.00020 324 -0.84681 -0.84762 0.00081 326 -0.84675 -0.84738 0.00063 328 -0.84638 -0.84592 -0.00047 330 -0.84629 -0.84555 -0.00074 332 -0.84662 -0.84685 0.00024 334 -0.85124 -0.85149 0.00025 336 -0.85126 -0.85120 -0.00006 338 -0.85128 -0.85079 -0.00049 340 -0.85128 -0.85091 -0.00037 342 -0.85125 -0.85137 0.00012 344 -0.85124 -0.85145 0.00020 346 -0.85127 -0.85102 -0.00025 348 -0.85128 -0.85076 -0.00052 350 -0.85127 -0.85108 -0.00019 352 -0.85124 -0.85147 0.00023 354 -0.85125 -0.85132 0.00007 356 -0.85128 -0.85086 -0.00042 358 -0.85128 -0.85082 -0.00046 360 -0.85126 -0.85126 0.00001 362 -0.85124 -0.85149 0.00024 364 -0.85126 -0.85114 -0.00012 366 -0.85128 -0.85077 -0.00051 368 -0.85127 -0.85096 -0.00031 370 -0.85125 -0.85141 0.00016 372 -0.85353 -0.85368 0.00016 374 -0.85353 -0.85366 0.00013 376 -0.85353 -0.85365 0.00012 378 -0.85353 -0.85367 0.00014 380 -0.85353 -0.85369 0.00016 382 -0.85353 -0.85368 0.00015 384 -0.85353 -0.85365 0.00012 386 -0.85353 -0.85366 0.00012 388 -0.85353 -0.85368 0.00015 390 -0.85353 -0.85369 0.00016 392 -0.85353 -0.85367 0.00014 394 -0.85353 -0.85365 0.00012 396 -0.85353 -0.85366 0.00013 398 -0.85353 -0.85369 0.00016 400 -0.85353 -0.85368 0.00015 402 -0.85353 -0.85366 0.00013 404 -0.85353 -0.85365 0.00012 406 -0.85353 -0.85367 0.00014 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.38588E-03 ATOM 3 LARGEST SIGMA AT R(781)= 2.120 and MAX DIFF: 0.38588E-03 0.92594E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.73107E+00 0.00000E+00 -0.73107E+00 0.00000E+00 0 0 1 -0.22020E-16 0.58081E-18 -0.22020E-16 0.58081E-18 0 0 2 0.23063E-01 -0.60373E-17 0.23063E-01 -0.60373E-17 0 0 3 -0.38470E-16 -0.92518E-18 -0.38470E-16 -0.92518E-18 0 0 4 -0.16286E-01 0.93627E-17 -0.16286E-01 0.93627E-17 0 0 5 -0.29238E-16 0.11010E-16 -0.29238E-16 0.11010E-16 0 0 6 -0.12693E-01 0.24260E-17 -0.12693E-01 0.24260E-17 0 0 7 -0.16412E-16 -0.46186E-17 -0.16412E-16 -0.46186E-17 0 0 8 0.34990E-02 -0.91711E-17 0.34990E-02 -0.91711E-17 0 0 9 -0.30649E-17 0.24382E-17 -0.30649E-17 0.24382E-17 0 0 10 -0.23093E-02 -0.31948E-17 -0.23093E-02 -0.31948E-17 0 0 11 -0.14737E-16 -0.13838E-17 -0.14737E-16 -0.13838E-17 0 0 12 0.21184E-02 -0.57773E-17 0.21184E-02 -0.57773E-17 0 0 13 0.99771E-17 -0.43259E-17 0.99771E-17 -0.43259E-17 0 0 14 -0.12750E-02 0.56237E-18 -0.12750E-02 0.56237E-18 0 0 15 -0.54482E-17 -0.14830E-17 -0.54482E-17 -0.14830E-17 0 0 16 0.39379E-03 -0.11433E-17 0.39379E-03 -0.11433E-17 0 0 17 0.14424E-16 0.49425E-17 0.14424E-16 0.49425E-17 0 0 18 -0.53429E-03 0.77304E-17 -0.53429E-03 0.77304E-17 0 0 19 0.27083E-17 0.71333E-17 0.27083E-17 0.71333E-17 0 0 20 0.31104E-03 0.75786E-17 0.31104E-03 0.75786E-17 0 0 21 -0.51826E-17 -0.28240E-17 -0.51826E-17 -0.28240E-17 0 0 22 -0.57125E-03 -0.17402E-17 -0.57125E-03 -0.17402E-17 0 0 23 0.26748E-17 -0.74324E-17 0.26748E-17 -0.74324E-17 0 0 24 0.16510E-03 0.74375E-17 0.16510E-03 0.74375E-17 0 0 25 0.11957E-16 0.10545E-16 0.11957E-16 0.10545E-16 0 0 26 -0.12222E-03 0.12376E-18 -0.12222E-03 0.12376E-18 0 0 27 0.10479E-17 0.15910E-16 0.10479E-17 0.15910E-16 0 0 28 -0.82705E-04 0.27382E-17 -0.82705E-04 0.27382E-17 0 0 29 0.55766E-17 -0.10471E-17 0.55766E-17 -0.10471E-17 0 0 30 -0.77707E-04 0.22958E-17 -0.77707E-04 0.22958E-17 0 0 31 -0.22922E-17 0.22722E-17 -0.22922E-17 0.22722E-17 0 0 32 0.57932E-05 0.10712E-18 0.57932E-05 0.10712E-18 0 0 33 0.58659E-17 -0.44595E-17 0.58659E-17 -0.44595E-17 0 0 34 -0.13718E-04 -0.84362E-17 -0.13718E-04 -0.84362E-17 0 0 35 0.54461E-17 0.67360E-17 0.54461E-17 0.67360E-17 0 0 36 -0.45453E-04 0.13775E-16 -0.45453E-04 0.13775E-16 0 0 37 -0.49168E-17 -0.27691E-18 -0.49168E-17 -0.27691E-18 0 0 38 -0.25555E-04 0.65247E-17 -0.25555E-04 0.65247E-17 0 0 39 -0.96891E-18 0.16978E-16 -0.96891E-18 0.16978E-16 0 0 40 0.22426E-04 -0.43396E-18 0.22426E-04 -0.43396E-18 0 0 41 0.26298E-17 -0.22056E-17 0.26298E-17 -0.22056E-17 0 0 42 -0.25945E-04 -0.74015E-17 -0.25945E-04 -0.74015E-17 0 0 43 0.17651E-17 0.10002E-17 0.17651E-17 0.10002E-17 0 0 44 0.12540E-05 0.64427E-17 0.12540E-05 0.64427E-17 0 0 45 -0.22320E-17 0.18519E-17 -0.22320E-17 0.18519E-17 0 0 46 -0.18837E-04 0.91410E-17 -0.18837E-04 0.91410E-17 0 0 47 -0.16222E-17 0.29327E-17 -0.16222E-17 0.29327E-17 0 0 48 0.23050E-04 -0.21053E-16 0.23050E-04 -0.21053E-16 0 0 49 0.10529E-16 -0.71779E-17 0.10529E-16 -0.71779E-17 0 0 50 -0.24201E-04 -0.89773E-17 -0.24201E-04 -0.89773E-17 0 0 51 -0.12698E-17 0.77280E-17 -0.12698E-17 0.77280E-17 0 0 52 0.14221E-04 0.10031E-16 0.14221E-04 0.10031E-16 0 0 53 -0.73533E-17 0.37816E-18 -0.73533E-17 0.37816E-18 0 0 54 -0.15878E-04 0.82239E-19 -0.15878E-04 0.82239E-19 0 0 55 0.73690E-18 -0.48106E-17 0.73690E-18 -0.48106E-17 0 0 56 0.18049E-04 -0.36886E-16 0.18049E-04 -0.36886E-16 0 0 57 -0.21340E-17 0.28170E-17 -0.21340E-17 0.28170E-17 0 0 58 -0.18023E-04 0.49468E-17 -0.18023E-04 0.49468E-17 0 0 59 -0.58235E-17 -0.10637E-18 -0.58235E-17 -0.10637E-18 0 0 60 0.13650E-04 0.13775E-16 0.13650E-04 0.13775E-16 0 0 61 0.93538E-18 -0.23352E-17 0.93538E-18 -0.23352E-17 0 0 62 -0.11611E-04 0.30621E-16 -0.11611E-04 0.30621E-16 0 0 63 0.29346E-17 0.22165E-18 0.29346E-17 0.22165E-18 0 0 64 0.11526E-04 0.22439E-16 0.11526E-04 0.22439E-16 0 0 65 -0.26844E-17 0.51749E-17 -0.26844E-17 0.51749E-17 0 0 66 -0.10924E-04 -0.20220E-16 -0.10924E-04 -0.20220E-16 0 0 67 0.10550E-16 -0.96325E-18 0.10550E-16 -0.96325E-18 0 0 68 0.89197E-05 0.11757E-16 0.89197E-05 0.11757E-16 0 0 69 0.88096E-17 -0.13347E-17 0.88096E-17 -0.13347E-17 0 0 70 -0.70531E-05 0.24314E-16 -0.70531E-05 0.24314E-16 0 0 71 0.11438E-17 0.32590E-17 0.11438E-17 0.32590E-17 0 0 72 0.63714E-05 0.74477E-17 0.63714E-05 0.74477E-17 0 0 73 -0.60277E-17 0.41745E-17 -0.60277E-17 0.41745E-17 0 0 74 -0.58059E-05 -0.18685E-16 -0.58059E-05 -0.18685E-16 0 0 75 0.12672E-18 -0.38058E-17 0.12672E-18 -0.38058E-17 0 0 76 0.49172E-05 -0.19982E-16 0.49172E-05 -0.19982E-16 0 0 77 0.76506E-17 -0.16633E-18 0.76506E-17 -0.16633E-18 0 0 78 -0.38384E-05 -0.37347E-18 -0.38384E-05 -0.37347E-18 0 0 79 -0.64925E-18 -0.16202E-17 -0.64925E-18 -0.16202E-17 0 0 80 0.32627E-05 0.83913E-17 0.32627E-05 0.83913E-17 0 0 81 -0.53497E-17 0.12559E-17 -0.53497E-17 0.12559E-17 0 0 82 -0.28729E-05 -0.54578E-17 -0.28729E-05 -0.54578E-17 0 0 83 -0.81433E-17 -0.33565E-17 -0.81433E-17 -0.33565E-17 0 0 84 0.24892E-05 -0.56334E-17 0.24892E-05 -0.56334E-17 0 0 85 -0.89551E-17 -0.55927E-17 -0.89551E-17 -0.55927E-17 0 0 86 -0.19832E-05 0.17956E-16 -0.19832E-05 0.17956E-16 0 0 87 -0.15971E-16 -0.55293E-19 -0.15971E-16 -0.55293E-19 0 0 88 0.16699E-05 0.63919E-17 0.16699E-05 0.63919E-17 0 0 89 -0.12375E-16 0.91906E-17 -0.12375E-16 0.91906E-17 0 0 90 -0.14887E-05 -0.19573E-16 -0.14887E-05 -0.19573E-16 0 0 91 -0.31678E-17 -0.59569E-17 -0.31678E-17 -0.59569E-17 0 0 92 0.13855E-05 0.67717E-17 0.13855E-05 0.67717E-17 0 0 93 -0.18528E-17 -0.72832E-17 -0.18528E-17 -0.72832E-17 0 0 94 -0.12337E-05 0.15720E-16 -0.12337E-05 0.15720E-16 0 0 95 -0.11233E-16 -0.39177E-17 -0.11233E-16 -0.39177E-17 0 0 96 0.11814E-05 0.00000E+00 0.11814E-05 0.00000E+00 0 0 97 -0.11139E-16 0.40348E-17 -0.11139E-16 0.40348E-17 0 0 98 -0.12337E-05 -0.14549E-16 -0.12337E-05 -0.14549E-16 0 0 99 -0.18528E-17 0.72832E-17 -0.18528E-17 0.72832E-17 0 0100 0.13855E-05 -0.79691E-17 0.13855E-05 -0.79691E-17 0 0101 -0.30862E-17 0.55285E-17 -0.30862E-17 0.55285E-17 0 0102 -0.14887E-05 0.18463E-16 -0.14887E-05 0.18463E-16 0 0103 -0.12568E-16 -0.82714E-17 -0.12568E-16 -0.82714E-17 0 0104 0.16699E-05 -0.60460E-17 0.16699E-05 -0.60460E-17 0 0105 -0.15971E-16 0.55293E-19 -0.15971E-16 0.55293E-19 0 0106 -0.19832E-05 -0.18327E-16 -0.19832E-05 -0.18327E-16 0 0107 -0.90984E-17 0.51163E-17 -0.90984E-17 0.51163E-17 0 0108 0.24892E-05 0.56950E-17 0.24892E-05 0.56950E-17 0 0109 -0.77134E-17 0.29366E-17 -0.77134E-17 0.29366E-17 0 0110 -0.28729E-05 0.71415E-17 -0.28729E-05 0.71415E-17 0 0111 -0.53497E-17 -0.12559E-17 -0.53497E-17 -0.12559E-17 0 0112 0.32627E-05 -0.91204E-17 0.32627E-05 -0.91204E-17 0 0113 -0.50886E-18 0.19291E-17 -0.50886E-18 0.19291E-17 0 0114 -0.38384E-05 0.20560E-19 -0.38384E-05 0.20560E-19 0 0115 0.80471E-17 -0.88902E-19 0.80471E-17 -0.88902E-19 0 0116 0.49172E-05 0.18403E-16 0.49172E-05 0.18403E-16 0 0117 0.12672E-18 0.38058E-17 0.12672E-18 0.38058E-17 0 0118 -0.58059E-05 0.18295E-16 -0.58059E-05 0.18295E-16 0 0119 -0.61048E-17 -0.38957E-17 -0.61048E-17 -0.38957E-17 0 0120 0.63714E-05 -0.74375E-17 0.63714E-05 -0.74375E-17 0 0121 0.14211E-17 -0.23828E-17 0.14211E-17 -0.23828E-17 0 0122 -0.70531E-05 -0.24013E-16 -0.70531E-05 -0.24013E-16 0 0123 0.88096E-17 0.13347E-17 0.88096E-17 0.13347E-17 0 0124 0.89197E-05 -0.10584E-16 0.89197E-05 -0.10584E-16 0 0125 0.10472E-16 0.90021E-18 0.10472E-16 0.90021E-18 0 0126 -0.10924E-04 0.18744E-16 -0.10924E-04 0.18744E-16 0 0127 -0.22148E-17 -0.46544E-17 -0.22148E-17 -0.46544E-17 0 0128 0.11526E-04 -0.23865E-16 0.11526E-04 -0.23865E-16 0 0129 0.29346E-17 -0.22165E-18 0.29346E-17 -0.22165E-18 0 0130 -0.11611E-04 -0.30887E-16 -0.11611E-04 -0.30887E-16 0 0131 0.98769E-18 0.35510E-17 0.98769E-18 0.35510E-17 0 0132 0.13650E-04 -0.13693E-16 0.13650E-04 -0.13693E-16 0 0133 -0.54934E-17 -0.85371E-18 -0.54934E-17 -0.85371E-18 0 0134 -0.18023E-04 -0.56467E-17 -0.18023E-04 -0.56467E-17 0 0135 -0.21340E-17 -0.28170E-17 -0.21340E-17 -0.28170E-17 0 0136 0.18049E-04 0.36738E-16 0.18049E-04 0.36738E-16 0 0137 0.11004E-17 0.47615E-17 0.11004E-17 0.47615E-17 0 0138 -0.15878E-04 -0.21382E-17 -0.15878E-04 -0.21382E-17 0 0139 -0.78796E-17 -0.68037E-18 -0.78796E-17 -0.68037E-18 0 0140 0.14221E-04 -0.10663E-16 0.14221E-04 -0.10663E-16 0 0141 -0.12698E-17 -0.77280E-17 -0.12698E-17 -0.77280E-17 0 0142 -0.24201E-04 0.10457E-16 -0.24201E-04 0.10457E-16 0 0143 0.98535E-17 0.72031E-17 0.98535E-17 0.72031E-17 0 0144 0.23050E-04 0.21053E-16 0.23050E-04 0.21053E-16 0 0145 -0.16837E-17 -0.28449E-17 -0.16837E-17 -0.28449E-17 0 0146 -0.18837E-04 -0.89773E-17 -0.18837E-04 -0.89773E-17 0 0147 -0.22320E-17 -0.18519E-17 -0.22320E-17 -0.18519E-17 0 0148 0.12540E-05 -0.70747E-17 0.12540E-05 -0.70747E-17 0 0149 0.25715E-17 -0.70083E-18 0.25715E-17 -0.70083E-18 0 0150 -0.25945E-04 0.79772E-17 -0.25945E-04 0.79772E-17 0 0151 0.30935E-17 0.16445E-17 0.30935E-17 0.16445E-17 0 0152 0.22426E-04 0.12732E-17 0.22426E-04 0.12732E-17 0 0153 -0.96891E-18 -0.16978E-16 -0.96891E-18 -0.16978E-16 0 0154 -0.25555E-04 -0.60732E-17 -0.25555E-04 -0.60732E-17 0 0155 -0.50687E-17 0.27218E-18 -0.50687E-17 0.27218E-18 0 0156 -0.45453E-04 -0.13693E-16 -0.45453E-04 -0.13693E-16 0 0157 0.60822E-17 -0.71516E-17 0.60822E-17 -0.71516E-17 0 0158 -0.13718E-04 0.86629E-17 -0.13718E-04 0.86629E-17 0 0159 0.58659E-17 0.44595E-17 0.58659E-17 0.44595E-17 0 0160 0.57932E-05 0.56318E-18 0.57932E-05 0.56318E-18 0 0161 -0.22128E-17 -0.32731E-17 -0.22128E-17 -0.32731E-17 0 0162 -0.77707E-04 -0.13467E-17 -0.77707E-04 -0.13467E-17 0 0163 0.49665E-17 0.23691E-17 0.49665E-17 0.23691E-17 0 0164 -0.82705E-04 -0.34157E-17 -0.82705E-04 -0.34157E-17 0 0165 0.10479E-17 -0.15910E-16 0.10479E-17 -0.15910E-16 0 0166 -0.12222E-03 -0.35759E-18 -0.12222E-03 -0.35759E-18 0 0167 0.11885E-16 -0.10163E-16 0.11885E-16 -0.10163E-16 0 0168 0.16510E-03 -0.74477E-17 0.16510E-03 -0.74477E-17 0 0169 0.32874E-17 0.65987E-17 0.32874E-17 0.65987E-17 0 0170 -0.57125E-03 0.27177E-17 -0.57125E-03 0.27177E-17 0 0171 -0.51826E-17 0.28240E-17 -0.51826E-17 0.28240E-17 0 0172 0.31104E-03 -0.76255E-17 0.31104E-03 -0.76255E-17 0 0173 0.34130E-17 -0.70202E-17 0.34130E-17 -0.70202E-17 0 0174 -0.53429E-03 -0.75077E-17 -0.53429E-03 -0.75077E-17 0 0175 0.14375E-16 -0.49010E-17 0.14375E-16 -0.49010E-17 0 0176 0.39379E-03 0.13805E-17 0.39379E-03 0.13805E-17 0 0177 -0.54482E-17 0.14830E-17 -0.54482E-17 0.14830E-17 0 0178 -0.12750E-02 0.10802E-17 -0.12750E-02 0.10802E-17 0 0179 0.90758E-17 0.41285E-17 0.90758E-17 0.41285E-17 0 0180 0.21184E-02 0.55511E-17 0.21184E-02 0.55511E-17 0 0181 -0.14118E-16 0.21797E-17 -0.14118E-16 0.21797E-17 0 0182 -0.23093E-02 0.44687E-17 -0.23093E-02 0.44687E-17 0 0183 -0.30649E-17 -0.24382E-17 -0.30649E-17 -0.24382E-17 0 0184 0.34990E-02 0.68853E-17 0.34990E-02 0.68853E-17 0 0185 -0.16415E-16 0.46448E-17 -0.16415E-16 0.46448E-17 0 0186 -0.12693E-01 0.82239E-18 -0.12693E-01 0.82239E-18 0 0187 -0.27657E-16 -0.11325E-16 -0.27657E-16 -0.11325E-16 0 0188 -0.16286E-01 -0.46534E-18 -0.16286E-01 -0.46534E-18 0 0189 -0.38470E-16 0.92518E-18 -0.38470E-16 0.92518E-18 0 0190 0.23063E-01 -0.53330E-17 0.23063E-01 -0.53330E-17 0 0191 -0.17676E-16 -0.47649E-18 -0.17676E-16 -0.47649E-18 v-mean, v0,u0 (4.449980846481495E-002,-1.279017972201942E-017) (3.149747534093236E-003,-1.279017972201942E-017) (429.977589623824,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Ba L= 0 : -3097.058524 13163.234429 SPHERE CHARGE L= 2 : 0.000026 0.000045 SPHERE CHARGE L= 4 : -0.000002 -0.000006 SPHERE CHARGE L= 4 : -0.000009 -0.000022 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE TOTAL= -3097.058507 SPHERE= 2 Fe L= 0 : -526.215567 1877.683420 SPHERE CHARGE L= 2 : 0.000176 -0.000007 SPHERE CHARGE L= 3 : 0.007927 0.005312 SPHERE CHARGE L= 4 : 0.000380 0.000287 SPHERE CHARGE L= 4 : 0.000116 -0.000004 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000003 SPHERE CHARGE L= 6 : 0.000122 0.000137 SPHERE CHARGE TOTAL= -526.206841 SPHERE= 3 Fe L= 0 : -526.215567 1877.683420 SPHERE CHARGE L= 2 : 0.000176 -0.000007 SPHERE CHARGE L= 3 : 0.007927 0.005312 SPHERE CHARGE L= 4 : 0.000380 0.000287 SPHERE CHARGE L= 4 : 0.000116 -0.000004 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000003 SPHERE CHARGE L= 6 : 0.000122 0.000137 SPHERE CHARGE TOTAL= -526.206841 SPHERE= 4 As L= 0 : -939.479671 3389.102331 SPHERE CHARGE L= 1 : 0.000604 0.000294 SPHERE CHARGE L= 2 : 0.000002 -0.000001 SPHERE CHARGE L= 3 : 0.000223 -0.000122 SPHERE CHARGE L= 4 : 0.000120 0.000124 SPHERE CHARGE L= 4 : 0.000056 0.000050 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000043 0.000059 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -939.478615 SPHERE= 5 As L= 0 : -939.479671 3389.102331 SPHERE CHARGE L= 1 : 0.000604 0.000294 SPHERE CHARGE L= 2 : 0.000002 -0.000001 SPHERE CHARGE L= 3 : 0.000223 -0.000122 SPHERE CHARGE L= 4 : 0.000120 0.000124 SPHERE CHARGE L= 4 : 0.000056 0.000050 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000043 0.000059 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -939.478615 PLANE WAVE CONTRIBUTION TOTAL= -0.677160 2. CONSTANT TERMS (H) SPHERE 1 Ba = -35.311561 SPHERE 2 Fe = -17.136472 SPHERE 3 As = -39.099101 -------------------------------------------------------------------------------- TOTAL VALUE = -6120.653715 (H) :DEN : DENSITY INTEGRALS = -12241.307430 :DEN : DENSITY INTEGRALS = -12241.307430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51969 -0.77962 -0.74007 v5,v5c,v5x -1.51969 -0.77962 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07954 -0.76242 v5,v5c,v5x -1.84197 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.8 44. PERCENT TIME XCPOT INTERST : 1.8 45. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.12 0.00 TIME REANALYSE : 0.2 4. PERCENT