-------------------------------------------------- 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 = 110 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 0.00000 -1.00000 0.00000 1.00000 0.00000 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 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 60 192 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 = 0.826836983 0.000000000 L= 2 M= 0 SPHERE MM = 0.015595767 0.000000000 L= 4 M= 0 SPHERE MM = 0.063727753 0.000000000 L= 4 M= 4 SPHERE MM = 0.058386033 0.000000000 L= 6 M= 0 SPHERE MM = -0.103407174 0.000000000 L= 6 M= 4 SPHERE MM = 0.143030142 0.000000000 L= 4 M=-4 SPHERE MM = 0.058386033 0.000000000 L= 6 M=-4 SPHERE MM = 0.143030142 0.000000000 ATOM= 2 Fe Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 SPHERE MM = 0.265165133 0.000000000 L= 2 M= 0 SPHERE MM = 0.055303975 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.644310895 L= 4 M= 0 SPHERE MM = 0.347196923 0.000000000 L= 4 M= 4 SPHERE MM = 0.162934047 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.006691714 L= 6 M= 0 SPHERE MM = -0.305633233 0.000000000 L= 6 M= 4 SPHERE MM = 0.760212037 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.644310895 L= 4 M=-4 SPHERE MM = 0.162934047 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.006691714 L= 6 M=-4 SPHERE MM = 0.760212037 0.000000000 ATOM= 3 As Z=33.00 LM= 10 POSITION= 0.500 0.000 0.750 L= 0 M= 0 SPHERE MM = 0.622692595 0.000000000 L= 1 M= 0 SPHERE MM = 0.043537038 0.000000000 L= 2 M= 0 SPHERE MM = 0.005373931 0.000000000 L= 3 M= 0 SPHERE MM = -0.147145587 0.000000000 L= 4 M= 0 SPHERE MM = 0.125966408 0.000000000 L= 4 M= 4 SPHERE MM = -0.065285796 0.000000000 L= 5 M= 0 SPHERE MM = -0.011587818 0.000000000 L= 5 M= 4 SPHERE MM = 0.081545799 0.000000000 L= 6 M= 0 SPHERE MM = -0.039658234 0.000000000 L= 6 M= 4 SPHERE MM = -0.045476734 0.000000000 L= 4 M=-4 SPHERE MM = -0.065285796 0.000000000 L= 5 M=-4 SPHERE MM = 0.081545799 0.000000000 L= 6 M=-4 SPHERE MM = -0.045476734 0.000000000 ATOM= 1 Ba Z=56.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.582944546 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.004499416 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.075689708 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.069709042 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.100996035 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.138060093 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.069709042 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.138060093 0.000000000 ATOM= 2 Fe Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.810502740 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.057994192 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.633578876 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.368086905 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.141971684 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.008841048 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.301307671 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.751594624 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.633578876 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.141971684 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.008841048 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.751594624 0.000000000 ATOM= 3 As Z=33.00 LM= 10 POSITION= 0.000 0.000 0.354 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.048909665 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.042883560 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.005917418 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.150968981 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.126744053 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.065641506 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.011540517 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.081211948 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.039585855 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.045566092 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.065641506 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.081211948 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.045566092 0.000000000 ATOM= 1 Ba Z=56.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.409781528 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.011096351 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.011961956 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.011323009 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.002411138 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.004970049 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.011323009 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.004970049 0.000000000 ATOM= 2 Fe Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.075667872 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.002690217 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010732018 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.020889982 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.020962363 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.002149333 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004325561 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.008617413 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010732018 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.020962363 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.002149333 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.008617413 0.000000000 ATOM= 3 As Z=33.00 LM= 10 POSITION= 0.000 0.000 0.354 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.671602260 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.000653478 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000543487 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.003823394 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000777645 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000355710 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000047302 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.000333851 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000072379 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000089358 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000355710 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.000333851 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000089358 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 = 0.17983E+00 :EFG001: EFG = -8.62627 *10**21 V / m**2 V20 TOT/SRF= -7.47057 -0.04366 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 4.31314 0.00000 0.00000 4.31314 0.00000 0.00000 0.00000 4.31314 0.00000 0.00000 4.31314 0.00000 0.00000 0.00000 -8.62627 0.00000 0.00000 -8.62627 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 = 0.52421E+00 :EFG002: EFG = 1.02023 *10**21 V / m**2 V20 TOT/SRF= 0.88354 -0.02617 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 -0.51011 0.00000 0.00000 -0.51011 0.00000 0.00000 0.00000 -0.51011 0.00000 0.00000 -0.51011 0.00000 0.00000 0.00000 1.02023 0.00000 0.00000 1.02023 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 = 0.30092E+00 :EFG003: EFG = -0.95378 *10**21 V / m**2 V20 TOT/SRF= -0.82599 -0.00876 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 0.47689 0.00000 0.00000 0.47689 0.00000 0.00000 0.00000 0.47689 0.00000 0.00000 0.47689 0.00000 0.00000 0.00000 -0.95378 0.00000 0.00000 -0.95378 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 -0.70613 -0.70630 0.00017 4 -0.70619 -0.70633 0.00013 6 -0.70622 -0.70633 0.00012 8 -0.70617 -0.70632 0.00015 10 -0.70612 -0.70630 0.00017 12 -0.70615 -0.70631 0.00016 14 -0.70621 -0.70633 0.00012 16 -0.70621 -0.70633 0.00013 18 -0.70615 -0.70631 0.00016 20 -0.70613 -0.70630 0.00017 22 -0.70618 -0.70632 0.00014 24 -0.70622 -0.70634 0.00012 26 -0.70618 -0.70632 0.00014 28 -0.70613 -0.70630 0.00017 30 -0.70614 -0.70630 0.00017 32 -0.70620 -0.70633 0.00013 34 -0.70621 -0.70633 0.00012 36 -0.70616 -0.70631 0.00015 38 -0.70784 -0.70805 0.00022 40 -0.70847 -0.70838 -0.00009 42 -0.70930 -0.70884 -0.00045 44 -0.70907 -0.70871 -0.00036 46 -0.70812 -0.70819 0.00008 48 -0.70794 -0.70811 0.00017 50 -0.70885 -0.70859 -0.00027 52 -0.70935 -0.70888 -0.00048 54 -0.70873 -0.70852 -0.00021 56 -0.70788 -0.70808 0.00020 58 -0.70823 -0.70825 0.00003 60 -0.70916 -0.70876 -0.00040 62 -0.70924 -0.70881 -0.00043 64 -0.70835 -0.70831 -0.00003 66 -0.70785 -0.70806 0.00021 68 -0.70860 -0.70845 -0.00015 70 -0.70934 -0.70887 -0.00047 72 -0.70897 -0.70865 -0.00032 74 -0.70802 -0.70815 0.00013 76 -0.71031 -0.71059 0.00027 78 -0.71270 -0.71255 -0.00015 80 -0.71337 -0.71337 0.00000 82 -0.71188 -0.71176 -0.00012 84 -0.70979 -0.71026 0.00047 86 -0.71123 -0.71123 0.00000 88 -0.71321 -0.71315 -0.00006 90 -0.71307 -0.71298 -0.00009 92 -0.71091 -0.71099 0.00009 94 -0.70990 -0.71032 0.00042 96 -0.71218 -0.71203 -0.00015 98 -0.71341 -0.71342 0.00001 100 -0.71246 -0.71230 -0.00016 102 -0.71008 -0.71043 0.00036 104 -0.71059 -0.71077 0.00018 106 -0.71290 -0.71278 -0.00013 108 -0.71331 -0.71328 -0.00002 110 -0.71156 -0.71149 -0.00007 112 -0.71050 -0.71080 0.00029 114 -0.71347 -0.71312 -0.00036 116 -0.71587 -0.71641 0.00054 118 -0.71538 -0.71548 0.00011 120 -0.71193 -0.71179 -0.00014 122 -0.71107 -0.71117 0.00010 124 -0.71478 -0.71460 -0.00018 126 -0.71599 -0.71666 0.00068 128 -0.71439 -0.71411 -0.00029 130 -0.71076 -0.71096 0.00020 132 -0.71244 -0.71219 -0.00025 134 -0.71559 -0.71586 0.00027 136 -0.71576 -0.71617 0.00041 138 -0.71296 -0.71264 -0.00032 140 -0.71057 -0.71084 0.00027 142 -0.71396 -0.71361 -0.00035 144 -0.71595 -0.71658 0.00063 146 -0.71511 -0.71506 -0.00005 148 -0.71146 -0.71145 -0.00002 150 -0.71018 -0.71010 -0.00008 152 -0.71491 -0.71448 -0.00042 154 -0.71625 -0.71633 0.00008 156 -0.71329 -0.71272 -0.00057 158 -0.70913 -0.70936 0.00023 160 -0.71201 -0.71154 -0.00046 162 -0.71592 -0.71583 -0.00009 164 -0.71565 -0.71545 -0.00020 166 -0.71136 -0.71100 -0.00036 168 -0.70935 -0.70951 0.00016 170 -0.71389 -0.71333 -0.00056 172 -0.71632 -0.71643 0.00011 174 -0.71443 -0.71392 -0.00051 176 -0.70971 -0.70976 0.00005 178 -0.71074 -0.71052 -0.00022 180 -0.71531 -0.71500 -0.00032 182 -0.71612 -0.71613 0.00001 184 -0.71266 -0.71212 -0.00054 186 -0.70766 -0.70822 0.00056 188 -0.71111 -0.71110 -0.00001 190 -0.71481 -0.71519 0.00039 192 -0.71389 -0.71404 0.00015 194 -0.70923 -0.70946 0.00022 196 -0.70827 -0.70868 0.00041 198 -0.71293 -0.71293 0.00001 200 -0.71504 -0.71550 0.00047 202 -0.71236 -0.71233 -0.00003 204 -0.70793 -0.70843 0.00049 206 -0.70983 -0.70995 0.00013 208 -0.71427 -0.71450 0.00023 210 -0.71457 -0.71489 0.00031 212 -0.71046 -0.71051 0.00005 214 -0.70773 -0.70827 0.00054 216 -0.71174 -0.71171 -0.00003 218 -0.71496 -0.71540 0.00044 220 -0.71344 -0.71351 0.00007 222 -0.70871 -0.70903 0.00032 224 -0.71018 -0.71010 -0.00008 226 -0.71491 -0.71448 -0.00042 228 -0.71625 -0.71633 0.00008 230 -0.71329 -0.71272 -0.00057 232 -0.70913 -0.70936 0.00023 234 -0.71201 -0.71154 -0.00046 236 -0.71592 -0.71583 -0.00009 238 -0.71565 -0.71545 -0.00020 240 -0.71136 -0.71100 -0.00036 242 -0.70935 -0.70951 0.00016 244 -0.71389 -0.71333 -0.00056 246 -0.71632 -0.71643 0.00011 248 -0.71443 -0.71392 -0.00051 250 -0.70971 -0.70976 0.00005 252 -0.71074 -0.71052 -0.00022 254 -0.71531 -0.71500 -0.00032 256 -0.71612 -0.71613 0.00001 258 -0.71266 -0.71212 -0.00054 260 -0.71050 -0.71080 0.00029 262 -0.71347 -0.71312 -0.00036 264 -0.71587 -0.71641 0.00054 266 -0.71538 -0.71548 0.00011 268 -0.71193 -0.71179 -0.00014 270 -0.71107 -0.71117 0.00010 272 -0.71478 -0.71460 -0.00018 274 -0.71599 -0.71666 0.00068 276 -0.71439 -0.71411 -0.00029 278 -0.71076 -0.71096 0.00020 280 -0.71244 -0.71219 -0.00025 282 -0.71559 -0.71586 0.00027 284 -0.71576 -0.71617 0.00041 286 -0.71296 -0.71264 -0.00032 288 -0.71057 -0.71084 0.00027 290 -0.71396 -0.71361 -0.00035 292 -0.71595 -0.71658 0.00063 294 -0.71511 -0.71506 -0.00005 296 -0.71146 -0.71145 -0.00002 298 -0.71031 -0.71059 0.00027 300 -0.71270 -0.71255 -0.00015 302 -0.71337 -0.71337 0.00000 304 -0.71188 -0.71176 -0.00012 306 -0.70979 -0.71026 0.00047 308 -0.71123 -0.71123 0.00000 310 -0.71321 -0.71315 -0.00006 312 -0.71307 -0.71298 -0.00009 314 -0.71091 -0.71099 0.00009 316 -0.70990 -0.71032 0.00042 318 -0.71218 -0.71203 -0.00015 320 -0.71341 -0.71342 0.00001 322 -0.71246 -0.71230 -0.00016 324 -0.71008 -0.71043 0.00036 326 -0.71059 -0.71077 0.00018 328 -0.71290 -0.71278 -0.00013 330 -0.71331 -0.71328 -0.00002 332 -0.71156 -0.71149 -0.00007 334 -0.70784 -0.70805 0.00022 336 -0.70847 -0.70838 -0.00009 338 -0.70930 -0.70884 -0.00045 340 -0.70907 -0.70871 -0.00036 342 -0.70812 -0.70819 0.00008 344 -0.70794 -0.70811 0.00017 346 -0.70885 -0.70859 -0.00027 348 -0.70935 -0.70888 -0.00048 350 -0.70873 -0.70852 -0.00021 352 -0.70788 -0.70808 0.00020 354 -0.70823 -0.70825 0.00003 356 -0.70916 -0.70876 -0.00040 358 -0.70924 -0.70881 -0.00043 360 -0.70835 -0.70831 -0.00003 362 -0.70785 -0.70806 0.00021 364 -0.70860 -0.70845 -0.00015 366 -0.70934 -0.70887 -0.00047 368 -0.70897 -0.70865 -0.00032 370 -0.70802 -0.70815 0.00013 372 -0.70613 -0.70630 0.00017 374 -0.70619 -0.70633 0.00013 376 -0.70622 -0.70633 0.00012 378 -0.70617 -0.70632 0.00015 380 -0.70612 -0.70630 0.00017 382 -0.70615 -0.70631 0.00016 384 -0.70621 -0.70633 0.00012 386 -0.70621 -0.70633 0.00013 388 -0.70615 -0.70631 0.00016 390 -0.70613 -0.70630 0.00017 392 -0.70618 -0.70632 0.00014 394 -0.70622 -0.70634 0.00012 396 -0.70618 -0.70632 0.00014 398 -0.70613 -0.70630 0.00017 400 -0.70614 -0.70630 0.00017 402 -0.70620 -0.70633 0.00013 404 -0.70621 -0.70633 0.00012 406 -0.70616 -0.70631 0.00015 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.29887E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.29887E-03 0.67727E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.66045 -0.66625 0.00580 4 -0.67017 -0.67393 0.00377 6 -0.68552 -0.68598 0.00046 8 -0.69964 -0.69708 -0.00256 10 -0.70613 -0.70223 -0.00391 12 -0.70216 -0.69907 -0.00309 14 -0.68945 -0.68907 -0.00039 16 -0.67372 -0.67673 0.00301 18 -0.66206 -0.66753 0.00547 20 -0.65947 -0.66547 0.00600 22 -0.66698 -0.67143 0.00444 24 -0.68151 -0.68284 0.00133 26 -0.69662 -0.69470 -0.00192 28 -0.70546 -0.70169 -0.00377 30 -0.70412 -0.70063 -0.00349 32 -0.69319 -0.69200 -0.00119 34 -0.67754 -0.67972 0.00219 36 -0.66426 -0.66927 0.00501 38 -0.63577 -0.64203 0.00626 40 -0.65362 -0.65914 0.00553 42 -0.70431 -0.70401 -0.00030 44 -0.76472 -0.75829 -0.00643 46 -0.80471 -0.79744 -0.00727 48 -0.80947 -0.80231 -0.00716 50 -0.77748 -0.77044 -0.00704 52 -0.71987 -0.71762 -0.00225 54 -0.66364 -0.66829 0.00465 56 -0.63687 -0.64313 0.00625 58 -0.64578 -0.65179 0.00601 60 -0.68939 -0.69102 0.00163 62 -0.75059 -0.74517 -0.00543 64 -0.79769 -0.79034 -0.00735 66 -0.81188 -0.80479 -0.00709 68 -0.78855 -0.78124 -0.00731 70 -0.73548 -0.73147 -0.00401 72 -0.67568 -0.67901 0.00333 74 -0.64020 -0.64641 0.00620 76 -0.62620 -0.62369 -0.00251 78 -0.67490 -0.67843 0.00353 80 -0.77034 -0.76918 -0.00117 82 -0.85623 -0.85800 0.00177 84 -0.89486 -0.90088 0.00602 86 -0.87125 -0.87451 0.00325 88 -0.79473 -0.79336 -0.00137 90 -0.69618 -0.69892 0.00274 92 -0.63291 -0.63263 -0.00028 94 -0.62245 -0.61826 -0.00419 96 -0.65705 -0.66029 0.00323 98 -0.74510 -0.74491 -0.00019 100 -0.83818 -0.83852 0.00033 102 -0.89083 -0.89635 0.00551 104 -0.88289 -0.88745 0.00455 106 -0.81753 -0.81673 -0.00080 108 -0.71998 -0.72128 0.00130 110 -0.64307 -0.64491 0.00184 112 -0.62683 -0.61629 -0.01054 114 -0.64803 -0.64654 -0.00149 116 -0.72787 -0.72815 0.00028 118 -0.83205 -0.83098 -0.00107 120 -0.90405 -0.90767 0.00362 122 -0.91296 -0.91735 0.00439 124 -0.85455 -0.85457 0.00002 126 -0.75448 -0.75353 -0.00094 128 -0.66222 -0.66292 0.00070 130 -0.62793 -0.61822 -0.00971 132 -0.63793 -0.63348 -0.00445 134 -0.70282 -0.70419 0.00138 136 -0.80745 -0.80574 -0.00172 138 -0.89107 -0.89361 0.00255 140 -0.91748 -0.92228 0.00480 142 -0.87440 -0.87569 0.00129 144 -0.78135 -0.77965 -0.00170 146 -0.68062 -0.68228 0.00166 148 -0.63145 -0.62398 -0.00746 150 -0.66456 -0.66999 0.00543 152 -0.70613 -0.70913 0.00300 154 -0.77391 -0.77240 -0.00151 156 -0.83597 -0.83270 -0.00327 158 -0.86495 -0.86132 -0.00363 160 -0.84715 -0.84375 -0.00340 162 -0.79126 -0.78896 -0.00230 164 -0.72165 -0.72359 0.00194 166 -0.67135 -0.67644 0.00509 168 -0.66044 -0.66606 0.00562 170 -0.69236 -0.69625 0.00389 172 -0.75613 -0.75566 -0.00046 174 -0.82269 -0.81959 -0.00310 176 -0.86189 -0.85831 -0.00358 178 -0.85589 -0.85239 -0.00350 180 -0.80766 -0.80486 -0.00280 182 -0.73850 -0.73924 0.00074 184 -0.68068 -0.68526 0.00458 186 -0.75903 -0.75826 -0.00077 188 -0.75922 -0.75875 -0.00048 190 -0.75870 -0.75943 0.00073 192 -0.75895 -0.75924 0.00029 194 -0.75916 -0.75847 -0.00070 196 -0.75909 -0.75834 -0.00075 198 -0.75911 -0.75905 -0.00006 200 -0.75862 -0.75949 0.00087 202 -0.75917 -0.75895 -0.00022 204 -0.75906 -0.75830 -0.00077 206 -0.75920 -0.75855 -0.00064 208 -0.75886 -0.75932 0.00045 210 -0.75878 -0.75938 0.00061 212 -0.75922 -0.75865 -0.00057 214 -0.75904 -0.75827 -0.00077 216 -0.75921 -0.75885 -0.00036 218 -0.75865 -0.75947 0.00082 220 -0.75904 -0.75915 0.00011 222 -0.75913 -0.75840 -0.00073 224 -0.85925 -0.85570 -0.00355 226 -0.81537 -0.81240 -0.00297 228 -0.74725 -0.74738 0.00013 230 -0.68624 -0.69050 0.00426 232 -0.65941 -0.66507 0.00566 234 -0.67571 -0.68057 0.00486 236 -0.72994 -0.73129 0.00135 238 -0.79961 -0.79702 -0.00258 240 -0.85184 -0.84839 -0.00345 242 -0.86380 -0.86019 -0.00361 244 -0.82957 -0.82638 -0.00319 246 -0.76504 -0.76402 -0.00102 248 -0.69900 -0.70247 0.00347 250 -0.66216 -0.66770 0.00554 252 -0.66763 -0.67291 0.00528 254 -0.71369 -0.71618 0.00249 256 -0.78268 -0.78073 -0.00194 258 -0.84185 -0.83851 -0.00334 260 -0.91805 -0.92290 0.00485 262 -0.88316 -0.88510 0.00193 264 -0.79455 -0.79275 -0.00180 266 -0.69129 -0.69294 0.00166 268 -0.63428 -0.62827 -0.00600 270 -0.62936 -0.62063 -0.00873 272 -0.67090 -0.67225 0.00134 274 -0.76795 -0.76655 -0.00140 276 -0.86484 -0.86549 0.00065 278 -0.91578 -0.92042 0.00465 280 -0.89805 -0.90116 0.00311 282 -0.81998 -0.81852 -0.00147 284 -0.71507 -0.71595 0.00089 286 -0.64249 -0.63958 -0.00291 288 -0.62710 -0.61677 -0.01033 290 -0.65459 -0.65433 -0.00026 292 -0.74106 -0.74071 -0.00036 294 -0.84360 -0.84303 -0.00057 296 -0.90904 -0.91308 0.00405 298 -0.88734 -0.89243 0.00508 300 -0.82815 -0.82786 -0.00029 302 -0.73245 -0.73298 0.00052 304 -0.64957 -0.65223 0.00266 306 -0.62155 -0.61689 -0.00465 308 -0.63753 -0.63837 0.00084 310 -0.70784 -0.70990 0.00206 312 -0.80637 -0.80519 -0.00117 314 -0.87752 -0.88145 0.00394 316 -0.89335 -0.89918 0.00583 318 -0.84756 -0.84859 0.00103 320 -0.75777 -0.75701 -0.00076 322 -0.66551 -0.66904 0.00352 324 -0.62398 -0.62053 -0.00346 326 -0.62915 -0.62773 -0.00142 328 -0.68516 -0.68841 0.00325 330 -0.78270 -0.78133 -0.00137 332 -0.86414 -0.86667 0.00252 334 -0.81218 -0.80510 -0.00708 336 -0.79337 -0.78602 -0.00735 338 -0.74313 -0.73837 -0.00477 340 -0.68235 -0.68487 0.00252 342 -0.64271 -0.64884 0.00613 344 -0.63826 -0.64450 0.00624 346 -0.66942 -0.67347 0.00405 348 -0.72770 -0.72454 -0.00316 350 -0.78324 -0.77603 -0.00721 352 -0.81098 -0.80386 -0.00712 354 -0.80148 -0.79416 -0.00732 356 -0.75781 -0.75183 -0.00598 358 -0.69673 -0.69741 0.00068 360 -0.64942 -0.65523 0.00581 362 -0.63605 -0.64230 0.00626 364 -0.65836 -0.66351 0.00514 366 -0.71204 -0.71076 -0.00128 368 -0.77129 -0.76451 -0.00678 370 -0.80738 -0.80017 -0.00722 372 -0.70487 -0.70122 -0.00365 374 -0.69495 -0.69338 -0.00157 376 -0.67951 -0.68127 0.00176 378 -0.66556 -0.67030 0.00474 380 -0.65922 -0.66527 0.00605 382 -0.66309 -0.66834 0.00525 384 -0.67560 -0.67820 0.00260 386 -0.69135 -0.69056 -0.00080 388 -0.70321 -0.69991 -0.00331 390 -0.70588 -0.70202 -0.00385 392 -0.69818 -0.69593 -0.00225 394 -0.68352 -0.68441 0.00089 396 -0.66852 -0.67264 0.00412 398 -0.65988 -0.66579 0.00591 400 -0.66118 -0.66683 0.00565 402 -0.67190 -0.67530 0.00340 404 -0.68751 -0.68754 0.00003 406 -0.70097 -0.69813 -0.00284 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.37286E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.37286E-02 0.10538E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85093 -0.85097 0.00004 4 -0.85078 -0.85085 0.00007 6 -0.85072 -0.85080 0.00008 8 -0.85084 -0.85090 0.00006 10 -0.85096 -0.85099 0.00004 12 -0.85088 -0.85093 0.00005 14 -0.85073 -0.85082 0.00008 16 -0.85075 -0.85083 0.00008 18 -0.85090 -0.85095 0.00005 20 -0.85095 -0.85099 0.00004 22 -0.85082 -0.85088 0.00006 24 -0.85071 -0.85080 0.00008 26 -0.85080 -0.85087 0.00007 28 -0.85094 -0.85098 0.00004 30 -0.85092 -0.85096 0.00005 32 -0.85076 -0.85084 0.00008 34 -0.85072 -0.85081 0.00008 36 -0.85086 -0.85092 0.00006 38 -0.88357 -0.88305 -0.00052 40 -0.88153 -0.88134 -0.00018 42 -0.87864 -0.87891 0.00028 44 -0.87945 -0.87960 0.00015 46 -0.88269 -0.88232 -0.00037 48 -0.88324 -0.88278 -0.00047 50 -0.88023 -0.88025 0.00003 52 -0.87842 -0.87873 0.00031 54 -0.88065 -0.88061 -0.00004 56 -0.88343 -0.88293 -0.00050 58 -0.88234 -0.88202 -0.00032 60 -0.87912 -0.87932 0.00020 62 -0.87885 -0.87909 0.00024 64 -0.88195 -0.88169 -0.00025 66 -0.88354 -0.88302 -0.00052 68 -0.88109 -0.88098 -0.00011 70 -0.87849 -0.87879 0.00030 72 -0.87982 -0.87991 0.00009 74 -0.88300 -0.88257 -0.00043 76 -0.91626 -0.91561 -0.00065 78 -0.90462 -0.90521 0.00059 80 -0.89983 -0.90083 0.00100 82 -0.90925 -0.90938 0.00013 84 -0.91825 -0.91737 -0.00088 86 -0.91239 -0.91218 -0.00021 88 -0.90111 -0.90201 0.00090 90 -0.90210 -0.90291 0.00082 92 -0.91383 -0.91346 -0.00037 94 -0.91784 -0.91700 -0.00083 96 -0.90766 -0.90795 0.00029 98 -0.89957 -0.90059 0.00103 100 -0.90610 -0.90655 0.00045 102 -0.91717 -0.91641 -0.00075 104 -0.91513 -0.91462 -0.00052 106 -0.90328 -0.90399 0.00071 108 -0.90035 -0.90131 0.00096 110 -0.91085 -0.91081 -0.00004 112 -0.92932 -0.92876 -0.00056 114 -0.91679 -0.91677 -0.00002 116 -0.89962 -0.89973 0.00011 118 -0.90436 -0.90454 0.00018 120 -0.92391 -0.92360 -0.00030 122 -0.92729 -0.92683 -0.00046 124 -0.90896 -0.90912 0.00016 126 -0.89836 -0.89844 0.00007 128 -0.91152 -0.91164 0.00012 130 -0.92840 -0.92789 -0.00052 132 -0.92174 -0.92153 -0.00021 134 -0.90244 -0.90260 0.00016 136 -0.90085 -0.90099 0.00014 138 -0.91934 -0.91923 -0.00011 140 -0.92909 -0.92854 -0.00055 142 -0.91416 -0.91421 0.00006 144 -0.89879 -0.89887 0.00009 146 -0.90655 -0.90673 0.00018 148 -0.92577 -0.92539 -0.00039 150 -0.90447 -0.90509 0.00061 152 -0.88586 -0.88560 -0.00026 154 -0.87835 -0.87739 -0.00096 156 -0.89321 -0.89342 0.00021 158 -0.90770 -0.90838 0.00068 160 -0.89823 -0.89866 0.00043 162 -0.88035 -0.87960 -0.00075 164 -0.88189 -0.88129 -0.00060 166 -0.90055 -0.90106 0.00051 168 -0.90703 -0.90770 0.00067 170 -0.89066 -0.89073 0.00007 172 -0.87794 -0.87694 -0.00101 174 -0.88819 -0.88810 -0.00009 176 -0.90595 -0.90659 0.00065 178 -0.90266 -0.90322 0.00057 180 -0.88374 -0.88331 -0.00044 182 -0.87916 -0.87829 -0.00088 184 -0.89576 -0.89608 0.00033 186 -0.87376 -0.87388 0.00012 188 -0.86558 -0.86570 0.00011 190 -0.85402 -0.85406 0.00004 192 -0.85728 -0.85735 0.00007 194 -0.87024 -0.87036 0.00012 196 -0.87244 -0.87256 0.00012 198 -0.86039 -0.86047 0.00009 200 -0.85315 -0.85318 0.00003 202 -0.86209 -0.86219 0.00010 204 -0.87316 -0.87329 0.00012 206 -0.86883 -0.86895 0.00012 208 -0.85597 -0.85602 0.00006 210 -0.85487 -0.85492 0.00005 212 -0.86726 -0.86738 0.00012 214 -0.87361 -0.87373 0.00012 216 -0.86384 -0.86395 0.00011 218 -0.85344 -0.85348 0.00003 220 -0.85876 -0.85884 0.00008 222 -0.87146 -0.87158 0.00012 224 -0.84870 -0.84787 -0.00082 226 -0.84218 -0.84245 0.00027 228 -0.83943 -0.84017 0.00073 230 -0.84480 -0.84463 -0.00017 232 -0.84979 -0.84879 -0.00100 234 -0.84655 -0.84609 -0.00047 236 -0.84017 -0.84078 0.00061 238 -0.84074 -0.84125 0.00051 240 -0.84735 -0.84675 -0.00060 242 -0.84957 -0.84860 -0.00097 244 -0.84390 -0.84388 -0.00002 246 -0.83928 -0.84004 0.00076 248 -0.84302 -0.84315 0.00013 250 -0.84920 -0.84829 -0.00091 252 -0.84808 -0.84736 -0.00072 254 -0.84142 -0.84181 0.00040 256 -0.83973 -0.84042 0.00068 258 -0.84569 -0.84537 -0.00032 260 -0.84209 -0.84246 0.00038 262 -0.84114 -0.84128 0.00014 264 -0.83978 -0.83959 -0.00019 266 -0.84016 -0.84006 -0.00010 268 -0.84168 -0.84195 0.00027 270 -0.84193 -0.84227 0.00034 272 -0.84053 -0.84052 -0.00001 274 -0.83968 -0.83946 -0.00022 276 -0.84073 -0.84077 0.00004 278 -0.84202 -0.84238 0.00036 280 -0.84152 -0.84175 0.00023 282 -0.84001 -0.83987 -0.00014 284 -0.83988 -0.83971 -0.00017 286 -0.84133 -0.84152 0.00019 288 -0.84207 -0.84244 0.00037 290 -0.84094 -0.84102 0.00009 292 -0.83971 -0.83950 -0.00021 294 -0.84034 -0.84028 -0.00006 296 -0.84182 -0.84213 0.00031 298 -0.84567 -0.84654 0.00087 300 -0.84623 -0.84580 -0.00043 302 -0.84646 -0.84549 -0.00097 304 -0.84600 -0.84610 0.00009 306 -0.84558 -0.84666 0.00109 308 -0.84585 -0.84629 0.00044 310 -0.84640 -0.84557 -0.00083 312 -0.84635 -0.84563 -0.00072 314 -0.84579 -0.84639 0.00060 316 -0.84560 -0.84664 0.00104 318 -0.84608 -0.84599 -0.00009 320 -0.84647 -0.84547 -0.00101 322 -0.84616 -0.84589 -0.00026 324 -0.84563 -0.84660 0.00097 326 -0.84572 -0.84647 0.00074 328 -0.84629 -0.84571 -0.00058 330 -0.84644 -0.84552 -0.00092 332 -0.84593 -0.84620 0.00027 334 -0.85103 -0.85133 0.00030 336 -0.85125 -0.85119 -0.00006 338 -0.85156 -0.85099 -0.00057 340 -0.85148 -0.85105 -0.00043 342 -0.85112 -0.85127 0.00014 344 -0.85107 -0.85130 0.00024 346 -0.85139 -0.85110 -0.00029 348 -0.85159 -0.85098 -0.00061 350 -0.85134 -0.85113 -0.00022 352 -0.85105 -0.85132 0.00027 354 -0.85116 -0.85124 0.00008 356 -0.85151 -0.85103 -0.00049 358 -0.85154 -0.85101 -0.00054 360 -0.85121 -0.85122 0.00001 362 -0.85103 -0.85132 0.00029 364 -0.85130 -0.85116 -0.00014 366 -0.85158 -0.85098 -0.00060 368 -0.85144 -0.85107 -0.00036 370 -0.85109 -0.85129 0.00020 372 -0.85304 -0.85323 0.00019 374 -0.85306 -0.85322 0.00016 376 -0.85307 -0.85321 0.00014 378 -0.85305 -0.85322 0.00017 380 -0.85304 -0.85323 0.00019 382 -0.85305 -0.85322 0.00018 384 -0.85307 -0.85321 0.00015 386 -0.85306 -0.85321 0.00015 388 -0.85304 -0.85323 0.00018 390 -0.85304 -0.85323 0.00019 392 -0.85305 -0.85322 0.00017 394 -0.85307 -0.85321 0.00014 396 -0.85306 -0.85322 0.00016 398 -0.85304 -0.85323 0.00019 400 -0.85304 -0.85323 0.00019 402 -0.85306 -0.85322 0.00015 404 -0.85307 -0.85321 0.00015 406 -0.85305 -0.85322 0.00017 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.48000E-03 ATOM 3 LARGEST SIGMA AT R(781)= 2.120 and MAX DIFF: 0.48000E-03 0.11013E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.73586E+00 0.00000E+00 -0.73586E+00 0.00000E+00 0 0 1 -0.35406E-16 0.45386E-17 -0.35406E-16 0.45386E-17 0 0 2 0.26420E-01 -0.75782E-18 0.26420E-01 -0.75782E-18 0 0 3 -0.30736E-16 0.58124E-18 -0.30736E-16 0.58124E-18 0 0 4 -0.19990E-01 0.58079E-18 -0.19990E-01 0.58079E-18 0 0 5 -0.27126E-16 0.38121E-17 -0.27126E-16 0.38121E-17 0 0 6 -0.11175E-01 0.44409E-17 -0.11175E-01 0.44409E-17 0 0 7 -0.13164E-16 -0.12089E-17 -0.13164E-16 -0.12089E-17 0 0 8 0.24773E-02 -0.12713E-16 0.24773E-02 -0.12713E-16 0 0 9 -0.68795E-17 -0.10690E-16 -0.68795E-17 -0.10690E-16 0 0 10 -0.23457E-02 0.18761E-17 -0.23457E-02 0.18761E-17 0 0 11 -0.55505E-17 0.13785E-16 -0.55505E-17 0.13785E-16 0 0 12 0.24050E-02 -0.37830E-17 0.24050E-02 -0.37830E-17 0 0 13 0.18708E-16 -0.81670E-18 0.18708E-16 -0.81670E-18 0 0 14 -0.13227E-02 -0.22792E-17 -0.13227E-02 -0.22792E-17 0 0 15 0.23546E-17 -0.70743E-17 0.23546E-17 -0.70743E-17 0 0 16 0.44518E-03 0.46773E-17 0.44518E-03 0.46773E-17 0 0 17 -0.30980E-17 -0.14637E-17 -0.30980E-17 -0.14637E-17 0 0 18 -0.50588E-03 0.14957E-17 -0.50588E-03 0.14957E-17 0 0 19 -0.39759E-18 0.14980E-17 -0.39759E-18 0.14980E-17 0 0 20 0.31048E-03 -0.87867E-20 0.31048E-03 -0.87867E-20 0 0 21 0.15532E-16 -0.71288E-20 0.15532E-16 -0.71288E-20 0 0 22 -0.67177E-03 -0.41376E-17 -0.67177E-03 -0.41376E-17 0 0 23 -0.52632E-17 0.62068E-17 -0.52632E-17 0.62068E-17 0 0 24 0.29678E-03 0.43484E-17 0.29678E-03 0.43484E-17 0 0 25 0.64104E-17 0.26100E-17 0.64104E-17 0.26100E-17 0 0 26 -0.23677E-03 -0.37383E-18 -0.23677E-03 -0.37383E-18 0 0 27 0.49083E-17 0.38235E-17 0.49083E-17 0.38235E-17 0 0 28 0.52289E-05 -0.33415E-17 0.52289E-05 -0.33415E-17 0 0 29 0.29017E-17 -0.28048E-17 0.29017E-17 -0.28048E-17 0 0 30 -0.11736E-03 0.24086E-18 -0.11736E-03 0.24086E-18 0 0 31 -0.12482E-17 0.35992E-17 -0.12482E-17 0.35992E-17 0 0 32 0.16221E-04 0.98062E-17 0.16221E-04 0.98062E-17 0 0 33 0.59849E-17 -0.73138E-17 0.59849E-17 -0.73138E-17 0 0 34 -0.17727E-05 0.55903E-20 -0.17727E-05 0.55903E-20 0 0 35 -0.16577E-16 -0.99220E-17 -0.16577E-16 -0.99220E-17 0 0 36 -0.71824E-04 -0.37419E-17 -0.71824E-04 -0.37419E-17 0 0 37 0.13836E-17 -0.36812E-17 0.13836E-17 -0.36812E-17 0 0 38 0.66686E-05 0.16944E-16 0.66686E-05 0.16944E-16 0 0 39 0.31673E-17 -0.96514E-17 0.31673E-17 -0.96514E-17 0 0 40 -0.62230E-05 -0.27910E-17 -0.62230E-05 -0.27910E-17 0 0 41 0.61273E-17 -0.11106E-17 0.61273E-17 -0.11106E-17 0 0 42 -0.13070E-05 -0.12829E-16 -0.13070E-05 -0.12829E-16 0 0 43 0.33796E-17 0.15513E-17 0.33796E-17 0.15513E-17 0 0 44 -0.18518E-04 0.61828E-18 -0.18518E-04 0.61828E-18 0 0 45 0.44112E-17 0.13156E-17 0.44112E-17 0.13156E-17 0 0 46 -0.33544E-05 -0.70879E-17 -0.33544E-05 -0.70879E-17 0 0 47 -0.80101E-17 -0.37402E-17 -0.80101E-17 -0.37402E-17 0 0 48 0.12252E-04 0.00000E+00 0.12252E-04 0.00000E+00 0 0 49 0.24363E-17 -0.70340E-17 0.24363E-17 -0.70340E-17 0 0 50 -0.16511E-04 -0.20968E-16 -0.16511E-04 -0.20968E-16 0 0 51 0.19034E-17 0.99097E-18 0.19034E-17 0.99097E-18 0 0 52 0.94162E-05 0.51039E-17 0.94162E-05 0.51039E-17 0 0 53 0.40695E-17 0.11521E-16 0.40695E-17 0.11521E-16 0 0 54 -0.13598E-04 0.18093E-16 -0.13598E-04 0.18093E-16 0 0 55 0.15109E-17 -0.18255E-17 0.15109E-17 -0.18255E-17 0 0 56 0.18431E-04 -0.37056E-16 0.18431E-04 -0.37056E-16 0 0 57 -0.77351E-17 0.10789E-17 -0.77351E-17 0.10789E-17 0 0 58 -0.20467E-04 -0.22358E-17 -0.20467E-04 -0.22358E-17 0 0 59 0.96442E-18 -0.31742E-18 0.96442E-18 -0.31742E-18 0 0 60 0.17808E-04 0.37830E-17 0.17808E-04 0.37830E-17 0 0 61 0.26330E-17 0.45203E-17 0.26330E-17 0.45203E-17 0 0 62 -0.17138E-04 0.34461E-16 -0.17138E-04 0.34461E-16 0 0 63 -0.41860E-17 -0.54855E-18 -0.41860E-17 -0.54855E-18 0 0 64 0.18253E-04 0.18488E-16 0.18253E-04 0.18488E-16 0 0 65 0.70270E-17 -0.25280E-17 0.70270E-17 -0.25280E-17 0 0 66 -0.18467E-04 -0.35003E-16 -0.18467E-04 -0.35003E-16 0 0 67 0.13610E-17 -0.39385E-18 0.13610E-17 -0.39385E-18 0 0 68 0.16951E-04 0.11407E-16 0.16951E-04 0.11407E-16 0 0 69 0.25473E-17 0.20868E-17 0.25473E-17 0.20868E-17 0 0 70 -0.15362E-04 0.24122E-16 -0.15362E-04 0.24122E-16 0 0 71 0.17144E-18 0.17933E-17 0.17144E-18 0.17933E-17 0 0 72 0.14862E-04 0.25422E-16 0.14862E-04 0.25422E-16 0 0 73 0.24093E-17 -0.63782E-17 0.24093E-17 -0.63782E-17 0 0 74 -0.14364E-04 -0.23881E-16 -0.14364E-04 -0.23881E-16 0 0 75 0.13254E-17 -0.37581E-17 0.13254E-17 -0.37581E-17 0 0 76 0.13435E-04 -0.21680E-16 0.13435E-04 -0.21680E-16 0 0 77 0.13658E-17 0.11287E-17 0.13658E-17 0.11287E-17 0 0 78 -0.12277E-04 0.11653E-16 -0.12277E-04 0.11653E-16 0 0 79 0.20307E-17 -0.60490E-17 0.20307E-17 -0.60490E-17 0 0 80 0.11629E-04 0.67093E-17 0.11629E-04 0.67093E-17 0 0 81 0.59174E-17 -0.51716E-17 0.59174E-17 -0.51716E-17 0 0 82 -0.11174E-04 -0.99462E-17 -0.11174E-04 -0.99462E-17 0 0 83 -0.86600E-17 0.10588E-17 -0.86600E-17 0.10588E-17 0 0 84 0.10715E-04 0.37830E-17 0.10715E-04 0.37830E-17 0 0 85 0.46365E-17 0.13558E-18 0.46365E-17 0.13558E-18 0 0 86 -0.10139E-04 0.11640E-16 -0.10139E-04 0.11640E-16 0 0 87 0.13764E-17 -0.48229E-17 0.13764E-17 -0.48229E-17 0 0 88 0.97770E-05 0.66253E-17 0.97770E-05 0.66253E-17 0 0 89 -0.42105E-17 -0.92995E-17 -0.42105E-17 -0.92995E-17 0 0 90 -0.95684E-05 -0.26316E-16 -0.95684E-05 -0.26316E-16 0 0 91 -0.28780E-17 -0.31334E-17 -0.28780E-17 -0.31334E-17 0 0 92 0.94427E-05 0.35789E-17 0.94427E-05 0.35789E-17 0 0 93 0.10812E-18 -0.17575E-17 0.10812E-18 -0.17575E-17 0 0 94 -0.92731E-05 0.19228E-16 -0.92731E-05 0.19228E-16 0 0 95 0.43226E-17 -0.17831E-17 0.43226E-17 -0.17831E-17 0 0 96 0.92122E-05 0.00000E+00 0.92122E-05 0.00000E+00 0 0 97 0.43612E-17 0.24209E-17 0.43612E-17 0.24209E-17 0 0 98 -0.92731E-05 -0.18645E-16 -0.92731E-05 -0.18645E-16 0 0 99 0.10812E-18 0.17575E-17 0.10812E-18 0.17575E-17 0 0100 0.94427E-05 -0.66562E-17 0.94427E-05 -0.66562E-17 0 0101 -0.27719E-17 0.21860E-17 -0.27719E-17 0.21860E-17 0 0102 -0.95684E-05 0.25165E-16 -0.95684E-05 0.25165E-16 0 0103 -0.39836E-17 0.94216E-17 -0.39836E-17 0.94216E-17 0 0104 0.97770E-05 -0.66275E-17 0.97770E-05 -0.66275E-17 0 0105 0.13764E-17 0.48229E-17 0.13764E-17 0.48229E-17 0 0106 -0.10139E-04 -0.10295E-16 -0.10139E-04 -0.10295E-16 0 0107 0.41589E-17 -0.26116E-18 0.41589E-17 -0.26116E-18 0 0108 0.10715E-04 -0.37830E-17 0.10715E-04 -0.37830E-17 0 0109 -0.89279E-17 -0.99451E-18 -0.89279E-17 -0.99451E-18 0 0110 -0.11174E-04 0.10920E-16 -0.11174E-04 0.10920E-16 0 0111 0.59174E-17 0.51716E-17 0.59174E-17 0.51716E-17 0 0112 0.11629E-04 -0.68464E-17 0.11629E-04 -0.68464E-17 0 0113 0.23076E-17 0.63764E-17 0.23076E-17 0.63764E-17 0 0114 -0.12277E-04 -0.12084E-16 -0.12277E-04 -0.12084E-16 0 0115 0.20001E-17 -0.17813E-17 0.20001E-17 -0.17813E-17 0 0116 0.13435E-04 0.22391E-16 0.13435E-04 0.22391E-16 0 0117 0.13254E-17 0.37581E-17 0.13254E-17 0.37581E-17 0 0118 -0.14364E-04 0.23515E-16 -0.14364E-04 0.23515E-16 0 0119 0.23963E-17 0.64500E-17 0.23963E-17 0.64500E-17 0 0120 0.14862E-04 -0.25401E-16 0.14862E-04 -0.25401E-16 0 0121 0.14819E-18 -0.70825E-18 0.14819E-18 -0.70825E-18 0 0122 -0.15362E-04 -0.22743E-16 -0.15362E-04 -0.22743E-16 0 0123 0.25473E-17 -0.20868E-17 0.25473E-17 -0.20868E-17 0 0124 0.16951E-04 -0.13005E-16 0.16951E-04 -0.13005E-16 0 0125 0.12593E-17 0.23286E-18 0.12593E-17 0.23286E-18 0 0126 -0.18467E-04 0.33959E-16 -0.18467E-04 0.33959E-16 0 0127 0.68812E-17 0.28989E-17 0.68812E-17 0.28989E-17 0 0128 0.18253E-04 -0.20417E-16 0.18253E-04 -0.20417E-16 0 0129 -0.41860E-17 0.54855E-18 -0.41860E-17 0.54855E-18 0 0130 -0.17138E-04 -0.35110E-16 -0.17138E-04 -0.35110E-16 0 0131 0.26525E-17 -0.30383E-17 0.26525E-17 -0.30383E-17 0 0132 0.17808E-04 -0.35774E-17 0.17808E-04 -0.35774E-17 0 0133 0.18479E-17 -0.70001E-18 0.18479E-17 -0.70001E-18 0 0134 -0.20467E-04 0.19766E-17 -0.20467E-04 0.19766E-17 0 0135 -0.77351E-17 -0.10789E-17 -0.77351E-17 -0.10789E-17 0 0136 0.18431E-04 0.37506E-16 0.18431E-04 0.37506E-16 0 0137 0.18560E-17 0.16774E-17 0.18560E-17 0.16774E-17 0 0138 -0.13598E-04 -0.18750E-16 -0.13598E-04 -0.18750E-16 0 0139 0.35330E-17 -0.11712E-16 0.35330E-17 -0.11712E-16 0 0140 0.94162E-05 -0.72766E-17 0.94162E-05 -0.72766E-17 0 0141 0.19034E-17 -0.99097E-18 0.19034E-17 -0.99097E-18 0 0142 -0.16511E-04 0.21860E-16 -0.16511E-04 0.21860E-16 0 0143 0.20325E-17 0.68128E-17 0.20325E-17 0.68128E-17 0 0144 0.12252E-04 0.00000E+00 0.12252E-04 0.00000E+00 0 0145 -0.81930E-17 0.37958E-17 -0.81930E-17 0.37958E-17 0 0146 -0.33544E-05 0.79800E-17 -0.33544E-05 0.79800E-17 0 0147 0.44112E-17 -0.13156E-17 0.44112E-17 -0.13156E-17 0 0148 -0.18518E-04 0.11565E-17 -0.18518E-04 0.11565E-17 0 0149 0.43385E-17 -0.92481E-18 0.43385E-17 -0.92481E-18 0 0150 -0.13070E-05 0.12829E-16 -0.13070E-05 0.12829E-16 0 0151 0.69014E-17 0.73713E-18 0.69014E-17 0.73713E-18 0 0152 -0.62230E-05 0.25833E-17 -0.62230E-05 0.25833E-17 0 0153 0.31673E-17 0.96514E-17 0.31673E-17 0.96514E-17 0 0154 0.66686E-05 -0.17368E-16 0.66686E-05 -0.17368E-16 0 0155 0.91472E-18 0.33144E-17 0.91472E-18 0.33144E-17 0 0156 -0.71824E-04 0.37830E-17 -0.71824E-04 0.37830E-17 0 0157 -0.16607E-16 0.91949E-17 -0.16607E-16 0.91949E-17 0 0158 -0.17727E-05 0.49632E-18 -0.17727E-05 0.49632E-18 0 0159 0.59849E-17 0.73138E-17 0.59849E-17 0.73138E-17 0 0160 0.16221E-04 -0.95551E-17 0.16221E-04 -0.95551E-17 0 0161 -0.87468E-18 -0.49964E-17 -0.87468E-18 -0.49964E-17 0 0162 -0.11736E-03 0.19532E-18 -0.11736E-03 0.19532E-18 0 0163 0.30999E-17 0.44435E-17 0.30999E-17 0.44435E-17 0 0164 0.52289E-05 0.35532E-17 0.52289E-05 0.35532E-17 0 0165 0.49083E-17 -0.38235E-17 0.49083E-17 -0.38235E-17 0 0166 -0.23677E-03 -0.13876E-18 -0.23677E-03 -0.13876E-18 0 0167 0.63032E-17 -0.20353E-17 0.63032E-17 -0.20353E-17 0 0168 0.29678E-03 -0.43689E-17 0.29678E-03 -0.43689E-17 0 0169 -0.47325E-17 -0.69342E-17 -0.47325E-17 -0.69342E-17 0 0170 -0.67177E-03 0.60541E-17 -0.67177E-03 0.60541E-17 0 0171 0.15532E-16 0.71288E-20 0.15532E-16 0.71288E-20 0 0172 0.31048E-03 0.51899E-19 0.31048E-03 0.51899E-19 0 0173 0.41108E-19 -0.10821E-17 0.41108E-19 -0.10821E-17 0 0174 -0.50588E-03 -0.11147E-17 -0.50588E-03 -0.11147E-17 0 0175 -0.37805E-17 0.12672E-17 -0.37805E-17 0.12672E-17 0 0176 0.44518E-03 -0.51742E-17 0.44518E-03 -0.51742E-17 0 0177 0.23546E-17 0.70743E-17 0.23546E-17 0.70743E-17 0 0178 -0.13227E-02 0.38700E-17 -0.13227E-02 0.38700E-17 0 0179 0.17887E-16 0.75699E-18 0.17887E-16 0.75699E-18 0 0180 0.24050E-02 0.35363E-17 0.24050E-02 0.35363E-17 0 0181 -0.41672E-17 -0.12716E-16 -0.41672E-17 -0.12716E-16 0 0182 -0.23457E-02 -0.12047E-18 -0.23457E-02 -0.12047E-18 0 0183 -0.68795E-17 0.10690E-16 -0.68795E-17 0.10690E-16 0 0184 0.24773E-02 0.11477E-16 0.24773E-02 0.11477E-16 0 0185 -0.13891E-16 0.12226E-17 -0.13891E-16 0.12226E-17 0 0186 -0.11175E-01 -0.19737E-17 -0.11175E-01 -0.19737E-17 0 0187 -0.25477E-16 -0.41647E-17 -0.25477E-16 -0.41647E-17 0 0188 -0.19990E-01 0.95001E-17 -0.19990E-01 0.95001E-17 0 0189 -0.30736E-16 -0.58124E-18 -0.30736E-16 -0.58124E-18 0 0190 0.26420E-01 -0.12351E-16 0.26420E-01 -0.12351E-16 0 0191 -0.30355E-16 -0.46066E-17 -0.30355E-16 -0.46066E-17 v-mean, v0,u0 (4.704193746638733E-002,-1.371789026685635E-017) (3.220057442354533E-003,-1.371789026685635E-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 : -3097.055671 13163.200719 SPHERE CHARGE L= 2 : 0.000031 0.000053 SPHERE CHARGE L= 4 : -0.000002 -0.000005 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= -3097.055649 SPHERE= 2 Fe L= 0 : -526.683250 1877.217143 SPHERE CHARGE L= 2 : 0.000160 -0.000012 SPHERE CHARGE L= 3 : 0.007962 0.005519 SPHERE CHARGE L= 4 : 0.000350 0.000179 SPHERE CHARGE L= 4 : 0.000113 -0.000136 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000004 0.000002 SPHERE CHARGE L= 6 : 0.000117 0.000132 SPHERE CHARGE TOTAL= -526.674544 SPHERE= 3 Fe L= 0 : -526.683250 1877.217143 SPHERE CHARGE L= 2 : 0.000160 -0.000012 SPHERE CHARGE L= 3 : 0.007962 0.005519 SPHERE CHARGE L= 4 : 0.000350 0.000179 SPHERE CHARGE L= 4 : 0.000113 -0.000136 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000004 0.000002 SPHERE CHARGE L= 6 : 0.000117 0.000132 SPHERE CHARGE TOTAL= -526.674544 SPHERE= 4 As L= 0 : -939.357472 3389.091110 SPHERE CHARGE L= 1 : 0.000516 0.000148 SPHERE CHARGE L= 2 : 0.000002 0.000001 SPHERE CHARGE L= 3 : 0.000215 -0.000151 SPHERE CHARGE L= 4 : 0.000121 0.000123 SPHERE CHARGE L= 4 : 0.000055 0.000047 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000042 0.000057 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000007 SPHERE CHARGE TOTAL= -939.356516 SPHERE= 5 As L= 0 : -939.357472 3389.091110 SPHERE CHARGE L= 1 : 0.000516 0.000148 SPHERE CHARGE L= 2 : 0.000002 0.000001 SPHERE CHARGE L= 3 : 0.000215 -0.000151 SPHERE CHARGE L= 4 : 0.000121 0.000123 SPHERE CHARGE L= 4 : 0.000055 0.000047 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000042 0.000057 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000007 SPHERE CHARGE TOTAL= -939.356516 PLANE WAVE CONTRIBUTION TOTAL= -0.692276 2. CONSTANT TERMS (H) SPHERE 1 Ba = -35.345467 SPHERE 2 Fe = -17.040577 SPHERE 3 As = -39.325461 -------------------------------------------------------------------------------- TOTAL VALUE = -6121.521551 (H) :DEN : DENSITY INTEGRALS = -12243.043102 :DEN : DENSITY INTEGRALS = -12243.043102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79219 -0.79219 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53622 -0.79219 -0.74403 v5,v5c,v5x -1.53622 -0.79219 -0.74403 :VZERY:v0,v0c,v0x -1.87447 -1.09933 -0.77514 v5,v5c,v5x -1.87447 -1.09933 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 5.6 100. 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: 0.1 1. PERCENT TIME XCPOT SPHERES : 2.2 39. PERCENT TIME XCPOT INTERST : 2.7 49. PERCENT TIME TOTAL ENERGY : 0.2 3. PERCENT TIME REAN0, REAN3 : 0.18 0.01 TIME REANALYSE : 0.3 5. PERCENT