-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 510 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 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.250 0.750 0.500 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Ge 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 0.262 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.738 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Mg 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 0.832 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.168 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 96 2.00000000000000 allocation of cfft,cfft1,ust,fft: 33 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 SPHERE MM = 0.215930556 0.000000000 L= 2 M= 0 SPHERE MM = 0.002165659 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.479814801 L= 4 M= 0 SPHERE MM = 0.400628378 0.000000000 L= 4 M= 4 SPHERE MM = -0.061728269 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.150921919 L= 6 M= 0 SPHERE MM = -0.003754591 0.000000000 L= 6 M= 4 SPHERE MM = 0.743539454 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.479814801 L= 4 M=-4 SPHERE MM = -0.061728269 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.150921919 L= 6 M=-4 SPHERE MM = 0.743539454 0.000000000 ATOM= 2 Ge Z=32.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.529485272 0.000000000 L= 1 M= 0 SPHERE MM = -0.042859179 0.000000000 L= 2 M= 0 SPHERE MM = -0.017222557 0.000000000 L= 3 M= 0 SPHERE MM = 0.156084281 0.000000000 L= 4 M= 0 SPHERE MM = 0.070802615 0.000000000 L= 4 M= 4 SPHERE MM = -0.003148601 0.000000000 L= 5 M= 0 SPHERE MM = 0.065284851 0.000000000 L= 5 M= 4 SPHERE MM = -0.084931054 0.000000000 L= 6 M= 0 SPHERE MM = -0.031838487 0.000000000 L= 6 M= 4 SPHERE MM = -0.061846301 0.000000000 L= 4 M=-4 SPHERE MM = -0.003148601 0.000000000 L= 5 M=-4 SPHERE MM = -0.084931054 0.000000000 L= 6 M=-4 SPHERE MM = -0.061846301 0.000000000 ATOM= 3 Mg Z=12.00 LM= 10 POSITION= 0.250 0.250 0.262 L= 0 M= 0 SPHERE MM = 0.316401600 0.000000000 L= 1 M= 0 SPHERE MM = 0.052408060 0.000000000 L= 2 M= 0 SPHERE MM = -0.073293138 0.000000000 L= 3 M= 0 SPHERE MM = -0.362734096 0.000000000 L= 4 M= 0 SPHERE MM = -0.183335892 0.000000000 L= 4 M= 4 SPHERE MM = 0.280326684 0.000000000 L= 5 M= 0 SPHERE MM = -0.149566691 0.000000000 L= 5 M= 4 SPHERE MM = -0.111383477 0.000000000 L= 6 M= 0 SPHERE MM = -0.195439359 0.000000000 L= 6 M= 4 SPHERE MM = -0.110558512 0.000000000 L= 4 M=-4 SPHERE MM = 0.280326684 0.000000000 L= 5 M=-4 SPHERE MM = -0.111383477 0.000000000 L= 6 M=-4 SPHERE MM = -0.110558512 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.754409862 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.014110259 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.471385513 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.430462710 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.075442849 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.143772661 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.004574600 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.734654694 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.471385513 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.075442849 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.143772661 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.734654694 0.000000000 ATOM= 2 Ge Z=32.00 LM= 10 POSITION= 0.250 0.250 0.262 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.842516118 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.044267110 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.018775910 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.160151773 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.069439544 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.002184762 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.064676320 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.083113857 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.031346620 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.061717153 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.002184762 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.083113857 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.061717153 0.000000000 ATOM= 3 Mg Z=12.00 LM= 10 POSITION= 0.250 0.250 0.832 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.348426966 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.052884852 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.074957064 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.363020198 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.182380114 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.279316982 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.151633965 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.109360112 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.192439902 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.114709833 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.279316982 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.109360112 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.114709833 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.970340417 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.011944600 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.008429288 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.029834332 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.013714580 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.007149259 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000820009 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.008884761 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.008429288 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.013714580 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.007149259 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.008884761 0.000000000 ATOM= 2 Ge Z=32.00 LM= 10 POSITION= 0.250 0.250 0.262 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.372001390 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.001407931 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001553353 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.004067492 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001363071 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000963840 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000608530 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001817197 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000491866 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000129148 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000963840 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001817197 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000129148 0.000000000 ATOM= 3 Mg Z=12.00 LM= 10 POSITION= 0.250 0.250 0.832 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.664828566 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000476792 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001663926 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000286102 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000955778 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001009701 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.002067274 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.002023365 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.002999457 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.004151321 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001009701 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.002023365 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.004151321 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 =29.99857 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.25455 *10**21 V / m**2 V20 TOT/SRF= 0.22045 0.02257 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 -0.12728 0.00000 0.00000 -0.12728 0.00000 0.00000 0.00000 -0.12728 0.00000 0.00000 -0.12728 0.00000 0.00000 0.00000 0.25455 0.00000 0.00000 0.25455 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: 72.5999984741211 9.460145235998480E-005 nuc: 1 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17716 *10**21 V / m**2 V20 TOT/SRF= -1.88548 -0.01069 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 1.08858 0.00000 0.00000 1.08858 0.00000 0.00000 0.00000 1.08858 0.00000 0.00000 1.08858 0.00000 0.00000 0.00000 -2.17716 0.00000 0.00000 -2.17716 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: 24.2999992370605 6.568320763669392E-005 nuc: 1 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12319 *10**21 V / m**2 V20 TOT/SRF= -0.97271 -0.02401 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 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 -1.12319 0.00000 0.00000 -1.12319 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 -0.72272 -0.71895 -0.00377 4 -0.71533 -0.71354 -0.00179 6 -0.70376 -0.70530 0.00155 8 -0.69314 -0.69798 0.00483 10 -0.68825 -0.69466 0.00640 12 -0.69124 -0.69668 0.00544 14 -0.70080 -0.70324 0.00244 16 -0.71265 -0.71160 -0.00104 18 -0.72149 -0.71804 -0.00345 20 -0.72347 -0.71951 -0.00396 22 -0.71774 -0.71529 -0.00245 24 -0.70678 -0.70742 0.00065 26 -0.69542 -0.69953 0.00411 28 -0.68876 -0.69500 0.00624 30 -0.68977 -0.69568 0.00591 32 -0.69799 -0.70130 0.00331 34 -0.70977 -0.70955 -0.00022 36 -0.71982 -0.71681 -0.00301 38 -0.80613 -0.79997 -0.00616 40 -0.79245 -0.78605 -0.00639 42 -0.75710 -0.75269 -0.00441 44 -0.71637 -0.71783 0.00147 46 -0.69009 -0.69608 0.00599 48 -0.68711 -0.69356 0.00645 50 -0.70783 -0.71079 0.00296 52 -0.74660 -0.74340 -0.00319 54 -0.78517 -0.77889 -0.00628 56 -0.80525 -0.79906 -0.00619 58 -0.79832 -0.79195 -0.00637 60 -0.76724 -0.76190 -0.00534 62 -0.72588 -0.72574 -0.00014 64 -0.69457 -0.69983 0.00526 66 -0.68562 -0.69229 0.00668 68 -0.70052 -0.70476 0.00424 70 -0.73607 -0.73434 -0.00173 72 -0.77669 -0.77074 -0.00595 74 -0.80262 -0.79635 -0.00628 76 -0.85616 -0.86100 0.00483 78 -0.81497 -0.81502 0.00005 80 -0.75269 -0.75248 -0.00021 82 -0.70417 -0.70492 0.00075 84 -0.68846 -0.68607 -0.00239 86 -0.69740 -0.69737 -0.00003 88 -0.73784 -0.73830 0.00047 90 -0.80020 -0.79950 -0.00070 92 -0.84925 -0.85301 0.00376 94 -0.86040 -0.86594 0.00555 96 -0.82833 -0.82950 0.00117 98 -0.76846 -0.76769 -0.00077 100 -0.71322 -0.71433 0.00111 102 -0.68982 -0.68795 -0.00188 104 -0.69271 -0.69171 -0.00100 106 -0.72452 -0.72551 0.00098 108 -0.78451 -0.78354 -0.00097 110 -0.83988 -0.84235 0.00247 112 -0.86232 -0.86545 0.00314 114 -0.84107 -0.84303 0.00195 116 -0.78726 -0.78753 0.00027 118 -0.72626 -0.72619 -0.00007 120 -0.68970 -0.68550 -0.00419 122 -0.68596 -0.68063 -0.00533 124 -0.71392 -0.71326 -0.00066 126 -0.77137 -0.77158 0.00021 128 -0.82992 -0.83133 0.00142 130 -0.86093 -0.86399 0.00306 132 -0.85013 -0.85257 0.00244 134 -0.80262 -0.80313 0.00050 136 -0.74029 -0.74047 0.00018 138 -0.69553 -0.69267 -0.00286 140 -0.68416 -0.67817 -0.00599 142 -0.70361 -0.70200 -0.00162 144 -0.75552 -0.75574 0.00022 146 -0.81698 -0.81789 0.00090 148 -0.85682 -0.85964 0.00282 150 -0.80495 -0.79966 -0.00529 152 -0.79226 -0.79161 -0.00065 154 -0.76045 -0.76057 0.00012 156 -0.71134 -0.71251 0.00116 158 -0.67821 -0.68399 0.00578 160 -0.69944 -0.70191 0.00247 162 -0.74922 -0.74907 -0.00015 164 -0.78633 -0.78641 0.00008 166 -0.80317 -0.79896 -0.00420 168 -0.80598 -0.79996 -0.00602 170 -0.79696 -0.79526 -0.00170 172 -0.77044 -0.77082 0.00038 174 -0.72413 -0.72437 0.00024 176 -0.68206 -0.68716 0.00510 178 -0.68938 -0.69327 0.00389 180 -0.73697 -0.73679 -0.00018 182 -0.77907 -0.77948 0.00041 184 -0.80054 -0.79760 -0.00294 186 -0.72300 -0.72492 0.00192 188 -0.74274 -0.74273 -0.00001 190 -0.76783 -0.76805 0.00022 192 -0.76109 -0.76090 -0.00018 194 -0.73170 -0.73258 0.00087 196 -0.72629 -0.72778 0.00149 198 -0.75442 -0.75409 -0.00033 200 -0.76960 -0.76997 0.00037 202 -0.75065 -0.75035 -0.00030 204 -0.72449 -0.72621 0.00172 206 -0.73511 -0.73565 0.00054 208 -0.76383 -0.76378 -0.00005 210 -0.76609 -0.76618 0.00009 212 -0.73883 -0.73907 0.00024 214 -0.72337 -0.72524 0.00187 216 -0.74672 -0.74653 -0.00019 218 -0.76901 -0.76932 0.00032 220 -0.75793 -0.75764 -0.00028 222 -0.72873 -0.72993 0.00120 224 -0.68532 -0.68987 0.00454 226 -0.73059 -0.73056 -0.00003 228 -0.77493 -0.77536 0.00043 230 -0.79888 -0.79657 -0.00231 232 -0.80623 -0.80002 -0.00622 234 -0.80197 -0.79839 -0.00358 236 -0.78287 -0.78316 0.00029 238 -0.74320 -0.74299 -0.00021 240 -0.69412 -0.69731 0.00319 242 -0.67967 -0.68519 0.00552 244 -0.71768 -0.71833 0.00064 246 -0.76561 -0.76587 0.00026 248 -0.79476 -0.79362 -0.00114 250 -0.80555 -0.79984 -0.00571 252 -0.80415 -0.79938 -0.00478 254 -0.78946 -0.78922 -0.00024 256 -0.75498 -0.75495 -0.00003 258 -0.70522 -0.70700 0.00178 260 -0.68394 -0.67787 -0.00608 262 -0.69929 -0.69708 -0.00221 264 -0.74779 -0.74801 0.00022 266 -0.80996 -0.81064 0.00069 268 -0.85379 -0.85644 0.00265 270 -0.85921 -0.86217 0.00296 272 -0.82365 -0.82480 0.00115 274 -0.76340 -0.76362 0.00021 276 -0.70849 -0.70740 -0.00110 278 -0.68483 -0.67910 -0.00573 280 -0.69234 -0.68881 -0.00353 282 -0.73310 -0.73318 0.00009 284 -0.79504 -0.79540 0.00037 286 -0.84588 -0.84809 0.00221 288 -0.86197 -0.86509 0.00312 290 -0.83574 -0.83743 0.00169 292 -0.77935 -0.77957 0.00022 294 -0.71985 -0.71953 -0.00032 296 -0.68758 -0.68277 -0.00481 298 -0.69106 -0.68959 -0.00147 300 -0.71860 -0.71971 0.00111 302 -0.77649 -0.77557 -0.00093 304 -0.83436 -0.83617 0.00181 306 -0.86147 -0.86720 0.00573 308 -0.84486 -0.84798 0.00313 310 -0.79244 -0.79154 -0.00090 312 -0.73096 -0.73172 0.00076 314 -0.69481 -0.69430 -0.00051 316 -0.68896 -0.68677 -0.00219 318 -0.70841 -0.70940 0.00099 320 -0.76050 -0.75998 -0.00052 322 -0.82185 -0.82243 0.00058 324 -0.85863 -0.86387 0.00524 326 -0.85303 -0.85736 0.00433 328 -0.80773 -0.80735 -0.00038 330 -0.74511 -0.74524 0.00013 332 -0.70051 -0.70091 0.00040 334 -0.68543 -0.69213 0.00670 336 -0.69736 -0.70215 0.00479 338 -0.73091 -0.72997 -0.00095 340 -0.77207 -0.76638 -0.00568 342 -0.80067 -0.79435 -0.00632 344 -0.80415 -0.79792 -0.00623 346 -0.78107 -0.77492 -0.00615 348 -0.74131 -0.73883 -0.00249 350 -0.70401 -0.70764 0.00363 352 -0.68618 -0.69277 0.00659 354 -0.69215 -0.69781 0.00566 356 -0.72102 -0.72169 0.00067 358 -0.76224 -0.75732 -0.00491 360 -0.79557 -0.78918 -0.00639 362 -0.80591 -0.79974 -0.00617 364 -0.78897 -0.78261 -0.00636 366 -0.75187 -0.74804 -0.00384 368 -0.71196 -0.71420 0.00223 370 -0.68841 -0.69467 0.00625 372 -0.68921 -0.69530 0.00609 374 -0.69667 -0.70039 0.00372 376 -0.70828 -0.70849 0.00021 378 -0.71883 -0.71608 -0.00274 380 -0.72366 -0.71965 -0.00401 382 -0.72071 -0.71746 -0.00324 384 -0.71123 -0.71059 -0.00064 386 -0.69937 -0.70225 0.00288 388 -0.69045 -0.69614 0.00569 390 -0.68845 -0.69479 0.00634 392 -0.69424 -0.69872 0.00448 394 -0.70526 -0.70636 0.00110 396 -0.71658 -0.71444 -0.00213 398 -0.72316 -0.71927 -0.00388 400 -0.72216 -0.71854 -0.00362 402 -0.71402 -0.71259 -0.00143 404 -0.70227 -0.70426 0.00200 406 -0.69214 -0.69729 0.00515 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.31238E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.460 and MAX DIFF: 0.31238E-02 0.67026E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.82920 -0.82942 0.00022 4 -0.82922 -0.82942 0.00021 6 -0.82923 -0.82943 0.00020 8 -0.82921 -0.82942 0.00021 10 -0.82919 -0.82942 0.00023 12 -0.82920 -0.82942 0.00022 14 -0.82923 -0.82943 0.00020 16 -0.82922 -0.82943 0.00020 18 -0.82920 -0.82942 0.00022 20 -0.82919 -0.82942 0.00023 22 -0.82921 -0.82942 0.00021 24 -0.82923 -0.82943 0.00020 26 -0.82922 -0.82942 0.00021 28 -0.82919 -0.82942 0.00023 30 -0.82920 -0.82942 0.00022 32 -0.82922 -0.82942 0.00020 34 -0.82923 -0.82943 0.00020 36 -0.82921 -0.82942 0.00022 38 -0.81189 -0.81194 0.00005 40 -0.81225 -0.81209 -0.00016 42 -0.81276 -0.81231 -0.00046 44 -0.81262 -0.81225 -0.00037 46 -0.81205 -0.81201 -0.00004 48 -0.81195 -0.81197 0.00002 50 -0.81248 -0.81219 -0.00029 52 -0.81280 -0.81232 -0.00048 54 -0.81241 -0.81216 -0.00025 56 -0.81192 -0.81195 0.00004 58 -0.81211 -0.81203 -0.00007 60 -0.81268 -0.81227 -0.00041 62 -0.81273 -0.81229 -0.00043 64 -0.81218 -0.81206 -0.00011 66 -0.81190 -0.81195 0.00005 68 -0.81233 -0.81213 -0.00020 70 -0.81279 -0.81232 -0.00047 72 -0.81255 -0.81222 -0.00033 74 -0.81199 -0.81199 -0.00001 76 -0.79242 -0.79299 0.00057 78 -0.79507 -0.79489 -0.00018 80 -0.79619 -0.79569 -0.00050 82 -0.79401 -0.79413 0.00012 84 -0.79197 -0.79267 0.00070 86 -0.79329 -0.79361 0.00032 88 -0.79589 -0.79547 -0.00042 90 -0.79566 -0.79531 -0.00035 92 -0.79297 -0.79338 0.00041 94 -0.79206 -0.79273 0.00067 96 -0.79437 -0.79439 0.00001 98 -0.79625 -0.79573 -0.00052 100 -0.79473 -0.79464 -0.00009 102 -0.79221 -0.79284 0.00063 104 -0.79267 -0.79317 0.00050 106 -0.79538 -0.79511 -0.00027 108 -0.79607 -0.79560 -0.00047 110 -0.79364 -0.79387 0.00022 112 -0.78128 -0.78155 0.00027 114 -0.78516 -0.78523 0.00007 116 -0.79055 -0.79046 -0.00009 118 -0.78904 -0.78898 -0.00006 120 -0.78296 -0.78313 0.00017 122 -0.78191 -0.78214 0.00023 124 -0.78760 -0.78758 -0.00002 126 -0.79096 -0.79086 -0.00010 128 -0.78680 -0.78680 0.00001 130 -0.78157 -0.78182 0.00025 132 -0.78363 -0.78377 0.00014 134 -0.78965 -0.78958 -0.00007 136 -0.79016 -0.79008 -0.00008 138 -0.78437 -0.78447 0.00010 140 -0.78135 -0.78162 0.00026 142 -0.78598 -0.78601 0.00004 144 -0.79082 -0.79072 -0.00010 146 -0.78835 -0.78831 -0.00004 148 -0.78238 -0.78259 0.00020 150 -0.78794 -0.78741 -0.00053 152 -0.79507 -0.79512 0.00006 154 -0.79799 -0.79837 0.00039 156 -0.79224 -0.79203 -0.00021 158 -0.78670 -0.78611 -0.00060 160 -0.79033 -0.78996 -0.00037 162 -0.79721 -0.79750 0.00029 164 -0.79661 -0.79683 0.00022 166 -0.78944 -0.78900 -0.00043 168 -0.78696 -0.78638 -0.00058 170 -0.79322 -0.79309 -0.00013 172 -0.79815 -0.79855 0.00041 174 -0.79417 -0.79414 -0.00003 176 -0.78738 -0.78681 -0.00056 178 -0.78864 -0.78815 -0.00049 180 -0.79589 -0.79603 0.00014 182 -0.79767 -0.79802 0.00035 184 -0.79127 -0.79097 -0.00030 186 -0.81027 -0.81031 0.00004 188 -0.81140 -0.81162 0.00022 190 -0.81342 -0.81348 0.00007 192 -0.81280 -0.81296 0.00016 194 -0.81073 -0.81088 0.00014 196 -0.81044 -0.81052 0.00008 198 -0.81224 -0.81246 0.00021 200 -0.81359 -0.81362 0.00003 202 -0.81196 -0.81218 0.00023 204 -0.81035 -0.81041 0.00006 206 -0.81093 -0.81110 0.00017 208 -0.81304 -0.81317 0.00013 210 -0.81325 -0.81335 0.00010 212 -0.81115 -0.81135 0.00020 214 -0.81029 -0.81034 0.00004 216 -0.81167 -0.81190 0.00023 218 -0.81353 -0.81358 0.00005 220 -0.81253 -0.81272 0.00019 222 -0.81057 -0.81068 0.00011 224 -0.84474 -0.84500 0.00025 226 -0.83639 -0.83630 -0.00009 228 -0.83335 -0.83263 -0.00072 230 -0.83957 -0.83979 0.00022 232 -0.84629 -0.84647 0.00018 234 -0.84183 -0.84213 0.00030 236 -0.83414 -0.83362 -0.00052 238 -0.83476 -0.83437 -0.00038 240 -0.84290 -0.84320 0.00030 242 -0.84597 -0.84616 0.00020 244 -0.83845 -0.83859 0.00014 246 -0.83319 -0.83243 -0.00076 248 -0.83738 -0.83741 0.00003 250 -0.84545 -0.84567 0.00022 252 -0.84389 -0.84417 0.00028 254 -0.83551 -0.83528 -0.00024 256 -0.83367 -0.83303 -0.00064 258 -0.84071 -0.84098 0.00027 260 -0.87232 -0.87213 -0.00018 262 -0.86319 -0.86321 0.00002 264 -0.85060 -0.85053 -0.00007 266 -0.85408 -0.85411 0.00002 268 -0.86838 -0.86830 -0.00008 270 -0.87084 -0.87070 -0.00014 272 -0.85746 -0.85752 0.00006 274 -0.84967 -0.84956 -0.00011 276 -0.85934 -0.85939 0.00006 278 -0.87165 -0.87149 -0.00016 280 -0.86680 -0.86676 -0.00004 282 -0.85267 -0.85267 -0.00001 284 -0.85150 -0.85146 -0.00004 286 -0.86505 -0.86504 -0.00001 288 -0.87215 -0.87197 -0.00018 290 -0.86127 -0.86131 0.00004 292 -0.84998 -0.84989 -0.00009 294 -0.85569 -0.85574 0.00004 296 -0.86974 -0.86963 -0.00011 298 -0.86638 -0.86591 -0.00046 300 -0.85612 -0.85655 0.00043 302 -0.85178 -0.85260 0.00082 304 -0.86024 -0.86030 0.00006 306 -0.86810 -0.86750 -0.00060 308 -0.86300 -0.86282 -0.00018 310 -0.85295 -0.85366 0.00072 312 -0.85384 -0.85448 0.00064 314 -0.86427 -0.86398 -0.00029 316 -0.86774 -0.86717 -0.00057 318 -0.85883 -0.85901 0.00019 320 -0.85154 -0.85238 0.00085 322 -0.85744 -0.85775 0.00031 324 -0.86716 -0.86664 -0.00053 326 -0.86540 -0.86502 -0.00038 328 -0.85491 -0.85545 0.00054 330 -0.85225 -0.85303 0.00078 332 -0.86165 -0.86159 -0.00006 334 -0.83784 -0.83721 -0.00062 336 -0.83576 -0.83553 -0.00022 338 -0.83278 -0.83314 0.00036 340 -0.83362 -0.83382 0.00019 342 -0.83694 -0.83649 -0.00045 344 -0.83750 -0.83694 -0.00056 346 -0.83442 -0.83446 0.00004 348 -0.83256 -0.83296 0.00040 350 -0.83486 -0.83481 -0.00005 352 -0.83769 -0.83709 -0.00059 354 -0.83658 -0.83620 -0.00038 356 -0.83328 -0.83354 0.00026 358 -0.83300 -0.83332 0.00032 360 -0.83618 -0.83588 -0.00031 362 -0.83780 -0.83718 -0.00062 364 -0.83531 -0.83517 -0.00014 366 -0.83263 -0.83302 0.00039 368 -0.83401 -0.83412 0.00012 370 -0.83725 -0.83674 -0.00051 372 -0.80588 -0.80593 0.00005 374 -0.80571 -0.80581 0.00010 376 -0.80564 -0.80575 0.00012 378 -0.80578 -0.80586 0.00008 380 -0.80591 -0.80595 0.00004 382 -0.80582 -0.80589 0.00007 384 -0.80566 -0.80577 0.00011 386 -0.80567 -0.80578 0.00011 388 -0.80584 -0.80591 0.00006 390 -0.80590 -0.80595 0.00004 392 -0.80575 -0.80584 0.00009 394 -0.80563 -0.80575 0.00012 396 -0.80573 -0.80582 0.00009 398 -0.80589 -0.80594 0.00005 400 -0.80586 -0.80592 0.00006 402 -0.80569 -0.80579 0.00010 404 -0.80565 -0.80576 0.00011 406 -0.80580 -0.80587 0.00007 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.32316E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.180 and MAX DIFF: 0.32316E-03 0.84646E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.61571 -0.61467 -0.00104 4 -0.61578 -0.61471 -0.00106 6 -0.61580 -0.61473 -0.00108 8 -0.61575 -0.61469 -0.00105 10 -0.61570 -0.61466 -0.00103 12 -0.61573 -0.61468 -0.00105 14 -0.61580 -0.61472 -0.00107 16 -0.61579 -0.61472 -0.00107 18 -0.61572 -0.61468 -0.00104 20 -0.61570 -0.61466 -0.00103 22 -0.61576 -0.61470 -0.00106 24 -0.61581 -0.61473 -0.00108 26 -0.61577 -0.61471 -0.00106 28 -0.61570 -0.61467 -0.00103 30 -0.61571 -0.61467 -0.00104 32 -0.61578 -0.61472 -0.00107 34 -0.61580 -0.61473 -0.00108 36 -0.61574 -0.61469 -0.00105 38 -0.63046 -0.63173 0.00127 40 -0.63166 -0.63257 0.00092 42 -0.63340 -0.63377 0.00037 44 -0.63290 -0.63343 0.00053 46 -0.63097 -0.63209 0.00112 48 -0.63065 -0.63187 0.00121 50 -0.63243 -0.63311 0.00068 52 -0.63354 -0.63386 0.00033 54 -0.63218 -0.63293 0.00076 56 -0.63055 -0.63179 0.00124 58 -0.63118 -0.63224 0.00106 60 -0.63310 -0.63357 0.00047 62 -0.63327 -0.63368 0.00041 64 -0.63141 -0.63240 0.00099 66 -0.63049 -0.63175 0.00126 68 -0.63192 -0.63275 0.00084 70 -0.63349 -0.63383 0.00034 72 -0.63268 -0.63328 0.00060 74 -0.63080 -0.63197 0.00117 76 -0.64622 -0.64736 0.00113 78 -0.65655 -0.65600 -0.00055 80 -0.66104 -0.65964 -0.00140 82 -0.65233 -0.65253 0.00020 84 -0.64456 -0.64590 0.00133 86 -0.64955 -0.65021 0.00066 88 -0.65983 -0.65866 -0.00117 90 -0.65890 -0.65791 -0.00099 92 -0.64830 -0.64914 0.00085 94 -0.64490 -0.64620 0.00130 96 -0.65378 -0.65372 -0.00005 98 -0.66129 -0.65984 -0.00145 100 -0.65520 -0.65489 -0.00031 102 -0.64546 -0.64669 0.00123 104 -0.64718 -0.64818 0.00101 106 -0.65780 -0.65701 -0.00079 108 -0.66055 -0.65924 -0.00131 110 -0.65091 -0.65135 0.00044 112 -0.63799 -0.63779 -0.00021 114 -0.65548 -0.65507 -0.00041 116 -0.68076 -0.67962 -0.00114 118 -0.67374 -0.67269 -0.00105 120 -0.64531 -0.64521 -0.00010 122 -0.64068 -0.64057 -0.00011 124 -0.66695 -0.66609 -0.00086 126 -0.68263 -0.68149 -0.00114 128 -0.66318 -0.66246 -0.00072 130 -0.63919 -0.63904 -0.00015 132 -0.64836 -0.64820 -0.00016 134 -0.67658 -0.67548 -0.00110 136 -0.67894 -0.67781 -0.00113 138 -0.65179 -0.65152 -0.00027 140 -0.63829 -0.63810 -0.00019 142 -0.65932 -0.65875 -0.00057 144 -0.68200 -0.68086 -0.00114 146 -0.67050 -0.66953 -0.00097 148 -0.64273 -0.64265 -0.00009 150 -0.61111 -0.61090 -0.00021 152 -0.66006 -0.66043 0.00037 154 -0.67893 -0.68130 0.00237 156 -0.64091 -0.64056 -0.00035 158 -0.60320 -0.60253 -0.00068 160 -0.62754 -0.62724 -0.00030 162 -0.67397 -0.67568 0.00171 164 -0.67012 -0.67139 0.00126 166 -0.62135 -0.62113 -0.00022 168 -0.60477 -0.60425 -0.00052 170 -0.64762 -0.64739 -0.00023 172 -0.67994 -0.68245 0.00252 174 -0.65406 -0.65408 0.00002 176 -0.60741 -0.60707 -0.00034 178 -0.61580 -0.61563 -0.00017 180 -0.66545 -0.66625 0.00080 182 -0.67693 -0.67902 0.00209 184 -0.63414 -0.63378 -0.00037 186 -0.55187 -0.55283 0.00096 188 -0.59154 -0.59056 -0.00098 190 -0.64292 -0.64420 0.00128 192 -0.62943 -0.62906 -0.00037 194 -0.56842 -0.56905 0.00063 196 -0.55773 -0.55890 0.00117 198 -0.61586 -0.61463 -0.00122 200 -0.64643 -0.64827 0.00184 202 -0.60808 -0.60671 -0.00138 204 -0.55442 -0.55556 0.00114 206 -0.57548 -0.57557 0.00009 208 -0.63494 -0.63515 0.00021 210 -0.63946 -0.64024 0.00078 212 -0.58330 -0.58281 -0.00049 214 -0.55250 -0.55352 0.00102 216 -0.59990 -0.59861 -0.00129 218 -0.64525 -0.64690 0.00164 220 -0.62302 -0.62216 -0.00087 222 -0.56242 -0.56344 0.00102 224 -0.52206 -0.52279 0.00073 226 -0.56983 -0.56829 -0.00153 228 -0.58780 -0.58746 -0.00034 230 -0.55147 -0.55004 -0.00143 232 -0.51375 -0.51510 0.00135 234 -0.53848 -0.53780 -0.00067 236 -0.58309 -0.58231 -0.00078 238 -0.57942 -0.57836 -0.00107 240 -0.53237 -0.53219 -0.00018 242 -0.51543 -0.51669 0.00125 244 -0.55792 -0.55632 -0.00161 246 -0.58876 -0.58852 -0.00024 248 -0.56410 -0.56246 -0.00164 250 -0.51822 -0.51927 0.00105 252 -0.52683 -0.52714 0.00031 254 -0.57497 -0.57364 -0.00133 256 -0.58590 -0.58537 -0.00053 258 -0.54492 -0.54381 -0.00111 260 -0.50809 -0.50921 0.00112 262 -0.52525 -0.52340 -0.00186 264 -0.54387 -0.54355 -0.00032 266 -0.53905 -0.53786 -0.00119 268 -0.51606 -0.51531 -0.00075 270 -0.51120 -0.51150 0.00030 272 -0.53418 -0.53244 -0.00174 274 -0.54513 -0.54508 -0.00005 276 -0.53137 -0.52946 -0.00191 278 -0.50951 -0.51024 0.00073 280 -0.51900 -0.51776 -0.00124 282 -0.54102 -0.54015 -0.00087 284 -0.54264 -0.54207 -0.00057 286 -0.52210 -0.52048 -0.00161 288 -0.50845 -0.50947 0.00102 290 -0.52837 -0.52642 -0.00195 292 -0.54471 -0.54457 -0.00014 294 -0.53676 -0.53527 -0.00149 296 -0.51342 -0.51320 -0.00022 298 -0.55119 -0.55186 0.00066 300 -0.55375 -0.55773 0.00397 302 -0.55502 -0.56020 0.00519 304 -0.55265 -0.55537 0.00272 306 -0.55082 -0.55086 0.00004 308 -0.55197 -0.55379 0.00182 310 -0.55467 -0.55954 0.00487 312 -0.55440 -0.55903 0.00462 314 -0.55167 -0.55307 0.00140 316 -0.55090 -0.55107 0.00017 318 -0.55302 -0.55618 0.00316 320 -0.55509 -0.56034 0.00525 322 -0.55339 -0.55698 0.00358 324 -0.55102 -0.55140 0.00038 326 -0.55141 -0.55242 0.00101 328 -0.55410 -0.55842 0.00432 330 -0.55487 -0.55993 0.00506 332 -0.55230 -0.55457 0.00227 334 -0.63639 -0.63119 -0.00520 336 -0.63610 -0.63159 -0.00452 338 -0.63571 -0.63214 -0.00356 340 -0.63582 -0.63199 -0.00383 342 -0.63627 -0.63136 -0.00490 344 -0.63634 -0.63126 -0.00509 346 -0.63592 -0.63184 -0.00409 348 -0.63568 -0.63219 -0.00349 350 -0.63598 -0.63175 -0.00423 352 -0.63637 -0.63122 -0.00515 354 -0.63622 -0.63143 -0.00479 356 -0.63577 -0.63205 -0.00372 358 -0.63574 -0.63210 -0.00363 360 -0.63616 -0.63150 -0.00466 362 -0.63639 -0.63120 -0.00519 364 -0.63604 -0.63167 -0.00437 366 -0.63569 -0.63217 -0.00352 368 -0.63587 -0.63191 -0.00395 370 -0.63631 -0.63130 -0.00501 372 -0.70376 -0.70774 0.00399 374 -0.70373 -0.70775 0.00402 376 -0.70372 -0.70776 0.00403 378 -0.70374 -0.70775 0.00401 380 -0.70376 -0.70774 0.00398 382 -0.70375 -0.70775 0.00400 384 -0.70373 -0.70776 0.00403 386 -0.70373 -0.70775 0.00403 388 -0.70375 -0.70775 0.00399 390 -0.70376 -0.70774 0.00398 392 -0.70374 -0.70775 0.00401 394 -0.70372 -0.70776 0.00403 396 -0.70374 -0.70775 0.00401 398 -0.70376 -0.70774 0.00398 400 -0.70376 -0.70775 0.00399 402 -0.70373 -0.70775 0.00402 404 -0.70372 -0.70776 0.00403 406 -0.70375 -0.70775 0.00400 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.18826E-02 ATOM 3 LARGEST SIGMA AT R(765)= 2.031 and MAX DIFF: 0.45928E-02 0.98987E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.70622E+00 0.00000E+00 -0.70622E+00 0.00000E+00 0 0 1 0.53524E-01 -0.12870E-16 0.53524E-01 -0.12870E-16 0 0 2 0.22090E-01 -0.82033E-17 0.22090E-01 -0.82033E-17 0 0 3 0.20993E-02 -0.10089E-16 0.20993E-02 -0.10089E-16 0 0 4 0.41181E-02 0.24672E-17 0.41181E-02 0.24672E-17 0 0 5 -0.32646E-02 0.47376E-17 -0.32646E-02 0.47376E-17 0 0 6 0.31988E-03 0.11991E-16 0.31988E-03 0.11991E-16 0 0 7 -0.64732E-03 -0.74426E-17 -0.64732E-03 -0.74426E-17 0 0 8 0.22033E-03 -0.12341E-16 0.22033E-03 -0.12341E-16 0 0 9 -0.31915E-03 -0.59654E-17 -0.31915E-03 -0.59654E-17 0 0 10 0.29617E-03 -0.14443E-17 0.29617E-03 -0.14443E-17 0 0 11 -0.94371E-04 -0.67360E-17 -0.94371E-04 -0.67360E-17 0 0 12 0.91790E-04 0.43535E-17 0.91790E-04 0.43535E-17 0 0 13 0.18047E-04 0.64076E-18 0.18047E-04 0.64076E-18 0 0 14 -0.12509E-06 0.50211E-17 -0.12509E-06 0.50211E-17 0 0 15 0.23615E-04 -0.20405E-16 0.23615E-04 -0.20405E-16 0 0 16 -0.15329E-04 0.64799E-17 -0.15329E-04 0.64799E-17 0 0 17 0.13872E-04 0.83459E-17 0.13872E-04 0.83459E-17 0 0 18 -0.71511E-05 -0.57567E-18 -0.71511E-05 -0.57567E-18 0 0 19 0.62670E-05 -0.37007E-17 0.62670E-05 -0.37007E-17 0 0 20 -0.82289E-05 0.45231E-17 -0.82289E-05 0.45231E-17 0 0 21 0.66709E-05 -0.67130E-18 0.66709E-05 -0.67130E-18 0 0 22 -0.91890E-05 0.92107E-17 -0.91890E-05 0.92107E-17 0 0 23 0.79258E-05 0.48404E-17 0.79258E-05 0.48404E-17 0 0 24 -0.91163E-05 0.00000E+00 -0.91163E-05 0.00000E+00 0 0 25 0.81056E-05 -0.49343E-18 0.81056E-05 -0.49343E-18 0 0 26 -0.84501E-05 -0.16859E-17 -0.84501E-05 -0.16859E-17 0 0 27 0.76762E-05 0.44799E-18 0.76762E-05 0.44799E-18 0 0 28 -0.75993E-05 -0.32895E-17 -0.75993E-05 -0.32895E-17 0 0 29 0.70893E-05 -0.13684E-16 0.70893E-05 -0.13684E-16 0 0 30 -0.68509E-05 -0.22898E-16 -0.68509E-05 -0.22898E-16 0 0 31 0.64407E-05 -0.36699E-16 0.64407E-05 -0.36699E-16 0 0 32 -0.60825E-05 -0.11467E-16 -0.60825E-05 -0.11467E-16 0 0 33 0.56923E-05 0.24905E-16 0.56923E-05 0.24905E-16 0 0 34 -0.53090E-05 0.10840E-16 -0.53090E-05 0.10840E-16 0 0 35 0.49503E-05 0.16865E-16 0.49503E-05 0.16865E-16 0 0 36 -0.45940E-05 0.25417E-16 -0.45940E-05 0.25417E-16 0 0 37 0.42747E-05 -0.29601E-17 0.42747E-05 -0.29601E-17 0 0 38 -0.39657E-05 -0.75088E-17 -0.39657E-05 -0.75088E-17 0 0 39 0.36952E-05 -0.37255E-17 0.36952E-05 -0.37255E-17 0 0 40 -0.34447E-05 -0.10933E-17 -0.34447E-05 -0.10933E-17 0 0 41 0.32290E-05 -0.28388E-17 0.32290E-05 -0.28388E-17 0 0 42 -0.30381E-05 -0.10331E-16 -0.30381E-05 -0.10331E-16 0 0 43 0.28790E-05 -0.59212E-17 0.28790E-05 -0.59212E-17 0 0 44 -0.27475E-05 -0.19902E-16 -0.27475E-05 -0.19902E-16 0 0 45 0.26463E-05 -0.26371E-16 0.26463E-05 -0.26371E-16 0 0 46 -0.25737E-05 -0.70067E-16 -0.25737E-05 -0.70067E-16 0 0 47 0.25303E-05 -0.83977E-16 0.25303E-05 -0.83977E-16 0 0 48 -0.25158E-05 0.00000E+00 -0.25158E-05 0.00000E+00 0 0 49 0.25303E-05 0.88859E-16 0.25303E-05 0.88859E-16 0 0 50 -0.25737E-05 0.71116E-16 -0.25737E-05 0.71116E-16 0 0 51 0.26463E-05 0.26363E-16 0.26463E-05 0.26363E-16 0 0 52 -0.27475E-05 0.21876E-16 -0.27475E-05 0.21876E-16 0 0 53 0.28790E-05 0.83561E-17 0.28790E-05 0.83561E-17 0 0 54 -0.30381E-05 0.10326E-16 -0.30381E-05 0.10326E-16 0 0 55 0.32290E-05 0.67025E-17 0.32290E-05 0.67025E-17 0 0 56 -0.34447E-05 0.23592E-17 -0.34447E-05 0.23592E-17 0 0 57 0.36952E-05 0.29780E-17 0.36952E-05 0.29780E-17 0 0 58 -0.39657E-05 0.73552E-17 -0.39657E-05 0.73552E-17 0 0 59 0.42747E-05 0.34179E-17 0.42747E-05 0.34179E-17 0 0 60 -0.45940E-05 -0.25407E-16 -0.45940E-05 -0.25407E-16 0 0 61 0.49503E-05 -0.19066E-16 0.49503E-05 -0.19066E-16 0 0 62 -0.53090E-05 -0.10769E-16 -0.53090E-05 -0.10769E-16 0 0 63 0.56923E-05 -0.22008E-16 0.56923E-05 -0.22008E-16 0 0 64 -0.60825E-05 0.11949E-16 -0.60825E-05 0.11949E-16 0 0 65 0.64407E-05 0.40912E-16 0.64407E-05 0.40912E-16 0 0 66 -0.68509E-05 0.22924E-16 -0.68509E-05 0.22924E-16 0 0 67 0.70893E-05 0.15050E-16 0.70893E-05 0.15050E-16 0 0 68 -0.75993E-05 0.45231E-17 -0.75993E-05 0.45231E-17 0 0 69 0.76762E-05 0.31556E-18 0.76762E-05 0.31556E-18 0 0 70 -0.84501E-05 0.26316E-17 -0.84501E-05 0.26316E-17 0 0 71 0.81056E-05 0.48404E-17 0.81056E-05 0.48404E-17 0 0 72 -0.91163E-05 0.00000E+00 -0.91163E-05 0.00000E+00 0 0 73 0.79258E-05 -0.57567E-17 0.79258E-05 -0.57567E-17 0 0 74 -0.91890E-05 -0.69492E-17 -0.91890E-05 -0.69492E-17 0 0 75 0.66709E-05 -0.45442E-19 0.66709E-05 -0.45442E-19 0 0 76 -0.82289E-05 -0.46054E-17 -0.82289E-05 -0.46054E-17 0 0 77 0.62670E-05 0.57244E-17 0.62670E-05 0.57244E-17 0 0 78 -0.71511E-05 0.58081E-18 -0.71511E-05 0.58081E-18 0 0 79 0.13872E-04 -0.26933E-17 0.13872E-04 -0.26933E-17 0 0 80 -0.15329E-04 -0.65123E-17 -0.15329E-04 -0.65123E-17 0 0 81 0.23615E-04 0.21286E-16 0.23615E-04 0.21286E-16 0 0 82 -0.12509E-06 -0.49086E-17 -0.12509E-06 -0.49086E-17 0 0 83 0.18047E-04 -0.15871E-17 0.18047E-04 -0.15871E-17 0 0 84 0.91790E-04 -0.43638E-17 0.91790E-04 -0.43638E-17 0 0 85 -0.94371E-04 0.55953E-17 -0.94371E-04 0.55953E-17 0 0 86 0.29617E-03 0.17430E-17 0.29617E-03 0.17430E-17 0 0 87 -0.31915E-03 0.64002E-17 -0.31915E-03 0.64002E-17 0 0 88 0.22033E-03 0.12270E-16 0.22033E-03 0.12270E-16 0 0 89 -0.64732E-03 0.60841E-17 -0.64732E-03 0.60841E-17 0 0 90 0.31988E-03 -0.12017E-16 0.31988E-03 -0.12017E-16 0 0 91 -0.32646E-02 -0.34540E-17 -0.32646E-02 -0.34540E-17 0 0 92 0.41181E-02 -0.39475E-17 0.41181E-02 -0.39475E-17 0 0 93 0.20993E-02 0.12364E-16 0.20993E-02 0.12364E-16 0 0 94 0.22090E-01 0.32895E-18 0.22090E-01 0.32895E-18 0 0 95 0.53524E-01 -0.16871E-16 0.53524E-01 -0.16871E-16 v-mean, v0,u0 (1.291317506511705E-002,-5.784607755446690E-018) (2.023555668663590E-003,-5.784607755446690E-018) (311.910485393468,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -526.526985 1878.994176 SPHERE CHARGE L= 2 : -0.000035 -0.000143 SPHERE CHARGE L= 3 : 0.003489 0.002184 SPHERE CHARGE L= 4 : 0.000422 0.000270 SPHERE CHARGE L= 4 : -0.000015 -0.000151 SPHERE CHARGE L= 5 : 0.000005 -0.000008 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000137 0.000198 SPHERE CHARGE TOTAL= -526.522981 SPHERE= 2 Fe L= 0 : -526.526985 1878.994176 SPHERE CHARGE L= 2 : -0.000035 -0.000143 SPHERE CHARGE L= 3 : 0.003489 0.002184 SPHERE CHARGE L= 4 : 0.000422 0.000270 SPHERE CHARGE L= 4 : -0.000015 -0.000151 SPHERE CHARGE L= 5 : 0.000005 -0.000008 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000137 0.000198 SPHERE CHARGE TOTAL= -526.522981 SPHERE= 3 Ge L= 0 : -876.516174 3136.104286 SPHERE CHARGE L= 1 : 0.000314 -0.000071 SPHERE CHARGE L= 2 : -0.000005 -0.000035 SPHERE CHARGE L= 3 : 0.000227 -0.000129 SPHERE CHARGE L= 4 : 0.000032 0.000031 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000013 0.000020 SPHERE CHARGE L= 5 : 0.000041 0.000060 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000007 0.000011 SPHERE CHARGE TOTAL= -876.515544 SPHERE= 4 Ge L= 0 : -876.516174 3136.104286 SPHERE CHARGE L= 1 : 0.000314 -0.000071 SPHERE CHARGE L= 2 : -0.000005 -0.000035 SPHERE CHARGE L= 3 : 0.000227 -0.000129 SPHERE CHARGE L= 4 : 0.000032 0.000031 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000013 0.000020 SPHERE CHARGE L= 5 : 0.000041 0.000060 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000007 0.000011 SPHERE CHARGE TOTAL= -876.515544 SPHERE= 5 Mg L= 0 : -91.667558 261.222879 SPHERE CHARGE L= 1 : 0.000158 -0.000811 SPHERE CHARGE L= 2 : 0.000031 -0.000369 SPHERE CHARGE L= 3 : 0.000712 -0.000886 SPHERE CHARGE L= 4 : 0.000045 -0.000037 SPHERE CHARGE L= 4 : 0.000229 -0.000106 SPHERE CHARGE L= 5 : 0.000005 0.000001 SPHERE CHARGE L= 5 : -0.000002 -0.000011 SPHERE CHARGE L= 6 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -91.666377 SPHERE= 6 Mg L= 0 : -91.667558 261.222879 SPHERE CHARGE L= 1 : 0.000158 -0.000811 SPHERE CHARGE L= 2 : 0.000031 -0.000369 SPHERE CHARGE L= 3 : 0.000712 -0.000886 SPHERE CHARGE L= 4 : 0.000045 -0.000037 SPHERE CHARGE L= 4 : 0.000229 -0.000106 SPHERE CHARGE L= 5 : 0.000005 0.000001 SPHERE CHARGE L= 5 : -0.000002 -0.000011 SPHERE CHARGE L= 6 : -0.000001 -0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -91.666377 PLANE WAVE CONTRIBUTION TOTAL= -0.315584 2. CONSTANT TERMS (H) SPHERE 1 Fe = -13.584003 SPHERE 2 Ge = -31.437495 SPHERE 3 Mg = -7.980889 -------------------------------------------------------------------------------- TOTAL VALUE = -3042.727776 (H) :DEN : DENSITY INTEGRALS = -6085.455552 :DEN : DENSITY INTEGRALS = -6085.455552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52155 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52155 -0.54928 v5,v5c,v5x -1.21376 -0.45898 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00111 0.69821 -0.69711 v5,v5c,v5x 0.00111 0.69821 -0.69711 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.8 60. PERCENT TIME XCPOT INTERST : 0.9 30. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.1 3. PERCENT