-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 245 NOT EQUIV ATOM U 1 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 Ru1 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: 0.000 0.500 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 0.250 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Si1 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 0.627 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 0.373 -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 60 144 2.00000000000000 allocation of cfft,cfft1,ust,fft: 49 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 U 1 Z=92.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 1.014091018 0.000000000 L= 2 M= 0 SPHERE MM = -0.006823326 0.000000000 L= 4 M= 0 SPHERE MM = 0.667349383 0.000000000 L= 4 M= 4 SPHERE MM = -0.095970227 0.000000000 L= 6 M= 0 SPHERE MM = 0.315486596 0.000000000 L= 6 M= 4 SPHERE MM = -0.794720553 0.000000000 L= 4 M=-4 SPHERE MM = -0.095970227 0.000000000 L= 6 M=-4 SPHERE MM = -0.794720553 0.000000000 ATOM= 2 Ru1 Z=44.00 LM= 8 POSITION= 0.000 0.500 0.250 L= 0 M= 0 SPHERE MM = 0.444013586 0.000000000 L= 2 M= 0 SPHERE MM = 0.019718823 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.426149432 L= 4 M= 0 SPHERE MM = 0.461277497 0.000000000 L= 4 M= 4 SPHERE MM = 0.501184160 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 -0.271454474 L= 6 M= 0 SPHERE MM = -0.225813630 0.000000000 L= 6 M= 4 SPHERE MM = 0.546150762 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.426149432 L= 4 M=-4 SPHERE MM = 0.501184160 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 0.271454474 L= 6 M=-4 SPHERE MM = 0.546150762 0.000000000 ATOM= 3 Si1 Z=14.00 LM= 10 POSITION= 0.500 0.000 0.250 L= 0 M= 0 SPHERE MM = 0.524706947 0.000000000 L= 1 M= 0 SPHERE MM = -0.066735008 0.000000000 L= 2 M= 0 SPHERE MM = 0.016845743 0.000000000 L= 3 M= 0 SPHERE MM = 0.307280241 0.000000000 L= 4 M= 0 SPHERE MM = -0.004811606 0.000000000 L= 4 M= 4 SPHERE MM = -0.105940487 0.000000000 L= 5 M= 0 SPHERE MM = 0.039504467 0.000000000 L= 5 M= 4 SPHERE MM = -0.147669405 0.000000000 L= 6 M= 0 SPHERE MM = -0.151495660 0.000000000 L= 6 M= 4 SPHERE MM = -0.107623218 0.000000000 L= 4 M=-4 SPHERE MM = -0.105940487 0.000000000 L= 5 M=-4 SPHERE MM = -0.147669405 0.000000000 L= 6 M=-4 SPHERE MM = -0.107623218 0.000000000 ATOM= 1 U 1 Z=92.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.440636259 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.039036420 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.605813658 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.105226265 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.197155508 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.570922158 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.105226265 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.570922158 0.000000000 ATOM= 2 Ru1 Z=44.00 LM= 8 POSITION= 0.000 0.500 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.231691564 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.030804203 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.410959571 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.383511570 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.351671114 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.258869574 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.219581014 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.526248967 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.410959571 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.351671114 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.258869574 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.526248967 0.000000000 ATOM= 3 Si1 Z=14.00 LM= 10 POSITION= 0.000 0.000 0.627 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.687039591 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.068211299 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016732692 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.300516320 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.006280271 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.101307992 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.040192675 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.144137166 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.151056097 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.107515981 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.101307992 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.144137166 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.107515981 0.000000000 ATOM= 1 U 1 Z=92.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.454727277 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.032213093 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.061535724 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.009256037 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.118331088 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.223798395 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.009256037 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.223798395 0.000000000 ATOM= 2 Ru1 Z=44.00 LM= 8 POSITION= 0.000 0.500 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.675705149 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.011085380 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.015189861 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.077765928 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.149513046 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.012584900 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.006232616 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.019901795 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.015189861 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.149513046 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.012584900 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.019901795 0.000000000 ATOM= 3 Si1 Z=14.00 LM= 10 POSITION= 0.000 0.000 0.627 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.211746538 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.001476291 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000113051 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.006763921 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001468666 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.004632495 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000688208 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.003532239 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000439562 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000107237 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.004632495 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.003532239 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000107237 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 =29.97665 amass, r0: 238.000000000000 1.405328711166245E-004 nuc: 28 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42665E+00 :EFG001: EFG = -38.55820 *10**21 V / m**2 V20 TOT/SRF= -33.39238 -0.02765 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 19.27910 0.00000 0.00000 19.27910 0.00000 0.00000 0.00000 19.27910 0.00000 0.00000 19.27910 0.00000 0.00000 0.00000 -38.55820 0.00000 0.00000 -38.55820 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: 101.099998474121 1.056418463773119E-004 nuc: 6 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71505E+00 :EFG002: EFG = 4.33385 *10**21 V / m**2 V20 TOT/SRF= 3.75322 -0.05828 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.16692 0.00000 0.00000 -2.16692 0.00000 0.00000 0.00000 -2.16692 0.00000 0.00000 -2.16692 0.00000 0.00000 0.00000 4.33385 0.00000 0.00000 4.33385 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: 28.1000003814697 6.894260808591943E-005 nuc: 1 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57131E+00 :EFG003: EFG = 1.20202 *10**21 V / m**2 V20 TOT/SRF= 1.04098 0.02422 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 -0.60101 0.00000 0.00000 -0.60101 0.00000 0.00000 0.00000 -0.60101 0.00000 0.00000 -0.60101 0.00000 0.00000 0.00000 1.20202 0.00000 0.00000 1.20202 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 -0.70593 -0.70619 0.00026 4 -0.70568 -0.70601 0.00033 6 -0.70558 -0.70594 0.00036 8 -0.70578 -0.70608 0.00030 10 -0.70597 -0.70622 0.00024 12 -0.70585 -0.70613 0.00028 14 -0.70561 -0.70596 0.00035 16 -0.70563 -0.70597 0.00034 18 -0.70588 -0.70615 0.00027 20 -0.70596 -0.70621 0.00025 22 -0.70575 -0.70606 0.00031 24 -0.70557 -0.70593 0.00036 26 -0.70572 -0.70603 0.00032 28 -0.70595 -0.70620 0.00025 30 -0.70591 -0.70617 0.00026 32 -0.70566 -0.70599 0.00033 34 -0.70559 -0.70594 0.00035 36 -0.70582 -0.70611 0.00029 38 -0.74326 -0.74246 -0.00080 40 -0.74058 -0.74012 -0.00046 42 -0.73672 -0.73679 0.00007 44 -0.73782 -0.73773 -0.00009 46 -0.74211 -0.74146 -0.00066 48 -0.74283 -0.74209 -0.00074 50 -0.73886 -0.73863 -0.00023 52 -0.73643 -0.73654 0.00012 54 -0.73943 -0.73912 -0.00031 56 -0.74307 -0.74229 -0.00077 58 -0.74165 -0.74105 -0.00060 60 -0.73738 -0.73736 -0.00002 62 -0.73701 -0.73704 0.00003 64 -0.74114 -0.74060 -0.00053 66 -0.74321 -0.74242 -0.00079 68 -0.74001 -0.73962 -0.00039 70 -0.73653 -0.73663 0.00010 72 -0.73832 -0.73816 -0.00016 74 -0.74251 -0.74180 -0.00071 76 -0.76710 -0.76745 0.00035 78 -0.75482 -0.75497 0.00015 80 -0.74943 -0.74972 0.00029 82 -0.75983 -0.75998 0.00015 84 -0.76910 -0.76956 0.00046 86 -0.76313 -0.76333 0.00021 88 -0.75089 -0.75113 0.00024 90 -0.75201 -0.75221 0.00021 92 -0.76462 -0.76487 0.00025 94 -0.76869 -0.76912 0.00043 96 -0.75812 -0.75826 0.00014 98 -0.74913 -0.74943 0.00030 100 -0.75644 -0.75657 0.00014 102 -0.76802 -0.76841 0.00040 104 -0.76595 -0.76626 0.00030 106 -0.75333 -0.75351 0.00018 108 -0.75002 -0.75029 0.00027 110 -0.76152 -0.76169 0.00017 112 -0.76391 -0.76415 0.00024 114 -0.75293 -0.75271 -0.00022 116 -0.73659 -0.73645 -0.00014 118 -0.74129 -0.74104 -0.00026 120 -0.75924 -0.75923 -0.00001 122 -0.76217 -0.76231 0.00014 124 -0.74571 -0.74541 -0.00030 126 -0.73532 -0.73522 -0.00010 128 -0.74811 -0.74782 -0.00029 130 -0.76313 -0.76332 0.00019 132 -0.75734 -0.75726 -0.00009 134 -0.73941 -0.73919 -0.00022 136 -0.73783 -0.73765 -0.00018 138 -0.75522 -0.75506 -0.00016 140 -0.76371 -0.76394 0.00023 142 -0.75054 -0.75027 -0.00026 144 -0.73575 -0.73563 -0.00011 146 -0.74341 -0.74313 -0.00028 148 -0.76086 -0.76093 0.00007 150 -0.73553 -0.73524 -0.00030 152 -0.72179 -0.72187 0.00008 154 -0.71593 -0.71624 0.00031 156 -0.72734 -0.72723 -0.00011 158 -0.73782 -0.73750 -0.00032 160 -0.73104 -0.73083 -0.00021 162 -0.71751 -0.71776 0.00025 164 -0.71872 -0.71892 0.00020 166 -0.73273 -0.73248 -0.00025 168 -0.73735 -0.73703 -0.00032 170 -0.72544 -0.72539 -0.00005 172 -0.71560 -0.71593 0.00033 174 -0.72357 -0.72359 0.00001 176 -0.73658 -0.73627 -0.00031 178 -0.73424 -0.73396 -0.00028 180 -0.72016 -0.72030 0.00014 182 -0.71657 -0.71686 0.00029 184 -0.72923 -0.72906 -0.00016 186 -0.72243 -0.72306 0.00063 188 -0.71723 -0.71730 0.00007 190 -0.70929 -0.70912 -0.00018 192 -0.71157 -0.71143 -0.00015 194 -0.72025 -0.72059 0.00033 196 -0.72163 -0.72214 0.00051 198 -0.71373 -0.71363 -0.00010 200 -0.70868 -0.70850 -0.00018 202 -0.71489 -0.71484 -0.00005 204 -0.72207 -0.72265 0.00057 206 -0.71935 -0.71959 0.00024 208 -0.71066 -0.71050 -0.00016 210 -0.70989 -0.70972 -0.00017 212 -0.71834 -0.71849 0.00015 214 -0.72234 -0.72296 0.00062 216 -0.71608 -0.71608 0.00000 218 -0.70888 -0.70871 -0.00018 220 -0.71261 -0.71248 -0.00013 222 -0.72102 -0.72144 0.00043 224 -0.73553 -0.73524 -0.00030 226 -0.72179 -0.72187 0.00008 228 -0.71593 -0.71624 0.00031 230 -0.72734 -0.72723 -0.00011 232 -0.73782 -0.73750 -0.00032 234 -0.73104 -0.73083 -0.00021 236 -0.71751 -0.71776 0.00025 238 -0.71872 -0.71892 0.00020 240 -0.73273 -0.73248 -0.00025 242 -0.73735 -0.73703 -0.00032 244 -0.72544 -0.72539 -0.00005 246 -0.71560 -0.71593 0.00033 248 -0.72357 -0.72359 0.00001 250 -0.73658 -0.73627 -0.00031 252 -0.73424 -0.73396 -0.00028 254 -0.72016 -0.72030 0.00014 256 -0.71657 -0.71686 0.00029 258 -0.72923 -0.72906 -0.00016 260 -0.76391 -0.76415 0.00024 262 -0.75293 -0.75271 -0.00022 264 -0.73659 -0.73645 -0.00014 266 -0.74129 -0.74104 -0.00026 268 -0.75924 -0.75923 -0.00001 270 -0.76217 -0.76231 0.00014 272 -0.74571 -0.74541 -0.00030 274 -0.73532 -0.73522 -0.00010 276 -0.74811 -0.74782 -0.00029 278 -0.76313 -0.76332 0.00019 280 -0.75734 -0.75726 -0.00009 282 -0.73941 -0.73919 -0.00022 284 -0.73783 -0.73765 -0.00018 286 -0.75522 -0.75506 -0.00016 288 -0.76371 -0.76394 0.00023 290 -0.75054 -0.75027 -0.00026 292 -0.73575 -0.73563 -0.00011 294 -0.74341 -0.74313 -0.00028 296 -0.76086 -0.76093 0.00007 298 -0.76710 -0.76745 0.00035 300 -0.75482 -0.75497 0.00015 302 -0.74943 -0.74972 0.00029 304 -0.75983 -0.75998 0.00015 306 -0.76910 -0.76956 0.00046 308 -0.76313 -0.76333 0.00021 310 -0.75089 -0.75113 0.00024 312 -0.75201 -0.75221 0.00021 314 -0.76462 -0.76487 0.00025 316 -0.76869 -0.76912 0.00043 318 -0.75812 -0.75826 0.00014 320 -0.74913 -0.74943 0.00030 322 -0.75644 -0.75657 0.00014 324 -0.76802 -0.76841 0.00040 326 -0.76595 -0.76626 0.00030 328 -0.75333 -0.75351 0.00018 330 -0.75002 -0.75029 0.00027 332 -0.76152 -0.76169 0.00017 334 -0.74326 -0.74246 -0.00080 336 -0.74058 -0.74012 -0.00046 338 -0.73672 -0.73679 0.00007 340 -0.73782 -0.73773 -0.00009 342 -0.74211 -0.74146 -0.00066 344 -0.74283 -0.74209 -0.00074 346 -0.73886 -0.73863 -0.00023 348 -0.73643 -0.73654 0.00012 350 -0.73943 -0.73912 -0.00031 352 -0.74307 -0.74229 -0.00077 354 -0.74165 -0.74105 -0.00060 356 -0.73738 -0.73736 -0.00002 358 -0.73701 -0.73704 0.00003 360 -0.74114 -0.74060 -0.00053 362 -0.74321 -0.74242 -0.00079 364 -0.74001 -0.73962 -0.00039 366 -0.73653 -0.73663 0.00010 368 -0.73832 -0.73816 -0.00016 370 -0.74251 -0.74180 -0.00071 372 -0.70593 -0.70619 0.00026 374 -0.70568 -0.70601 0.00033 376 -0.70558 -0.70594 0.00036 378 -0.70578 -0.70608 0.00030 380 -0.70597 -0.70622 0.00024 382 -0.70585 -0.70613 0.00028 384 -0.70561 -0.70596 0.00035 386 -0.70563 -0.70597 0.00034 388 -0.70588 -0.70615 0.00027 390 -0.70596 -0.70621 0.00025 392 -0.70575 -0.70606 0.00031 394 -0.70557 -0.70593 0.00036 396 -0.70572 -0.70603 0.00032 398 -0.70595 -0.70620 0.00025 400 -0.70591 -0.70617 0.00026 402 -0.70566 -0.70599 0.00033 404 -0.70559 -0.70594 0.00035 406 -0.70582 -0.70611 0.00029 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.29372E-03 ATOM 1 LARGEST SIGMA AT R(777)= 2.373 and MAX DIFF: 0.29938E-03 0.79527E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.79197 -0.79088 -0.00109 4 -0.78894 -0.78819 -0.00075 6 -0.78465 -0.78429 -0.00036 8 -0.78120 -0.78103 -0.00017 10 -0.77976 -0.77962 -0.00014 12 -0.78063 -0.78047 -0.00016 14 -0.78364 -0.78335 -0.00029 16 -0.78790 -0.78725 -0.00064 18 -0.79145 -0.79042 -0.00103 20 -0.79229 -0.79116 -0.00113 22 -0.78990 -0.78905 -0.00085 24 -0.78572 -0.78527 -0.00044 26 -0.78190 -0.78170 -0.00020 28 -0.77990 -0.77976 -0.00014 30 -0.78019 -0.78005 -0.00015 32 -0.78272 -0.78248 -0.00024 34 -0.78681 -0.78627 -0.00054 36 -0.79075 -0.78980 -0.00095 38 -0.84997 -0.84710 -0.00287 40 -0.83866 -0.83689 -0.00177 42 -0.81328 -0.81450 0.00122 44 -0.79230 -0.79514 0.00284 46 -0.78423 -0.78592 0.00169 48 -0.78363 -0.78503 0.00140 50 -0.78917 -0.79187 0.00271 52 -0.80696 -0.80889 0.00192 54 -0.83295 -0.83182 -0.00113 56 -0.84922 -0.84642 -0.00280 58 -0.84342 -0.84116 -0.00226 60 -0.81993 -0.82036 0.00042 62 -0.79633 -0.79910 0.00277 64 -0.78527 -0.78732 0.00205 66 -0.78336 -0.78460 0.00125 68 -0.78686 -0.78928 0.00242 70 -0.80125 -0.80370 0.00246 72 -0.82660 -0.82622 -0.00039 74 -0.84700 -0.84440 -0.00260 76 -0.91730 -0.91707 -0.00023 78 -0.87247 -0.87012 -0.00235 80 -0.81489 -0.81700 0.00211 82 -0.78875 -0.78970 0.00095 84 -0.78732 -0.78394 -0.00338 86 -0.78744 -0.78695 -0.00048 88 -0.80451 -0.80736 0.00285 90 -0.85730 -0.85560 -0.00170 92 -0.90962 -0.90854 -0.00109 94 -0.92202 -0.92243 0.00041 96 -0.88671 -0.88431 -0.00239 98 -0.82762 -0.82848 0.00086 100 -0.79167 -0.79384 0.00217 102 -0.78718 -0.78434 -0.00284 104 -0.78709 -0.78527 -0.00183 106 -0.79679 -0.79966 0.00287 108 -0.84204 -0.84151 -0.00053 110 -0.89928 -0.89738 -0.00190 112 -0.95742 -0.96496 0.00754 114 -0.92713 -0.92761 0.00048 116 -0.85395 -0.85085 -0.00310 118 -0.79252 -0.79534 0.00282 120 -0.78163 -0.77821 -0.00341 122 -0.78238 -0.77734 -0.00504 124 -0.78575 -0.78806 0.00231 126 -0.83475 -0.83325 -0.00150 128 -0.91134 -0.90953 -0.00181 130 -0.95545 -0.96242 0.00697 132 -0.94005 -0.94309 0.00305 134 -0.87384 -0.87005 -0.00379 136 -0.80313 -0.80525 0.00211 138 -0.78130 -0.77998 -0.00132 140 -0.78292 -0.77700 -0.00592 142 -0.78232 -0.78310 0.00077 144 -0.81745 -0.81792 0.00047 146 -0.89330 -0.88996 -0.00334 148 -0.94959 -0.95496 0.00536 150 -0.92123 -0.92096 -0.00027 152 -0.87492 -0.87132 -0.00359 154 -0.81648 -0.81725 0.00078 156 -0.78782 -0.79252 0.00470 158 -0.78883 -0.78905 0.00023 160 -0.78697 -0.79058 0.00361 162 -0.80521 -0.80800 0.00279 164 -0.85968 -0.85623 -0.00345 166 -0.91312 -0.91186 -0.00126 168 -0.92626 -0.92668 0.00043 170 -0.88937 -0.88621 -0.00316 172 -0.82976 -0.82860 -0.00116 174 -0.79081 -0.79584 0.00503 176 -0.78823 -0.78918 0.00095 178 -0.78740 -0.78959 0.00219 180 -0.79655 -0.80090 0.00435 182 -0.84439 -0.84176 -0.00262 184 -0.90232 -0.90002 -0.00230 186 -0.84952 -0.84748 -0.00204 188 -0.83836 -0.83799 -0.00037 190 -0.82441 -0.82450 0.00009 192 -0.82801 -0.82830 0.00029 194 -0.84464 -0.84340 -0.00124 196 -0.84768 -0.84596 -0.00173 198 -0.83172 -0.83193 0.00021 200 -0.82350 -0.82347 -0.00002 202 -0.83385 -0.83393 0.00007 204 -0.84869 -0.84680 -0.00190 206 -0.84271 -0.84176 -0.00095 208 -0.82652 -0.82677 0.00025 210 -0.82532 -0.82549 0.00018 212 -0.84059 -0.83994 -0.00065 214 -0.84931 -0.84731 -0.00200 216 -0.83609 -0.83597 -0.00012 218 -0.82380 -0.82382 0.00002 220 -0.82976 -0.83004 0.00028 222 -0.84632 -0.84481 -0.00150 224 -0.78781 -0.78933 0.00152 226 -0.79331 -0.79813 0.00482 228 -0.83695 -0.83498 -0.00196 230 -0.89608 -0.89331 -0.00277 232 -0.92753 -0.92815 0.00061 234 -0.90803 -0.90624 -0.00179 236 -0.85199 -0.84887 -0.00312 238 -0.80053 -0.80418 0.00365 240 -0.78708 -0.78999 0.00291 242 -0.78859 -0.78909 0.00050 244 -0.78900 -0.79398 0.00498 246 -0.82291 -0.82268 -0.00023 248 -0.88229 -0.87885 -0.00344 250 -0.92415 -0.92427 0.00012 252 -0.91754 -0.91680 -0.00074 254 -0.86735 -0.86375 -0.00360 256 -0.81055 -0.81235 0.00180 258 -0.78718 -0.79141 0.00423 260 -0.78299 -0.77696 -0.00603 262 -0.78158 -0.78134 -0.00024 264 -0.80986 -0.81124 0.00138 266 -0.88369 -0.87998 -0.00371 268 -0.94526 -0.94953 0.00427 270 -0.95300 -0.95928 0.00628 272 -0.90255 -0.89986 -0.00269 274 -0.82579 -0.82528 -0.00052 276 -0.78367 -0.78532 0.00164 278 -0.78270 -0.77712 -0.00559 280 -0.78136 -0.77896 -0.00240 282 -0.79734 -0.79995 0.00261 284 -0.86388 -0.86030 -0.00358 286 -0.93398 -0.93574 0.00176 288 -0.95693 -0.96432 0.00739 290 -0.91956 -0.91883 -0.00073 292 -0.84419 -0.84180 -0.00238 294 -0.78867 -0.79139 0.00271 296 -0.78200 -0.77769 -0.00431 298 -0.78711 -0.78473 -0.00239 300 -0.79392 -0.79652 0.00260 302 -0.83467 -0.83483 0.00016 304 -0.89324 -0.89104 -0.00220 306 -0.92321 -0.92380 0.00059 308 -0.90476 -0.90325 -0.00152 310 -0.84962 -0.84846 -0.00117 312 -0.80031 -0.80326 0.00296 314 -0.78718 -0.78600 -0.00118 316 -0.78726 -0.78409 -0.00318 318 -0.78997 -0.79158 0.00161 320 -0.82100 -0.82252 0.00153 322 -0.87975 -0.87730 -0.00245 324 -0.92004 -0.92017 0.00013 326 -0.91382 -0.91317 -0.00065 328 -0.86495 -0.86285 -0.00210 330 -0.80938 -0.81194 0.00256 332 -0.78793 -0.78818 0.00024 334 -0.78332 -0.78455 0.00123 336 -0.78599 -0.78822 0.00224 338 -0.79868 -0.80132 0.00264 340 -0.82329 -0.82330 0.00002 342 -0.84537 -0.84292 -0.00245 344 -0.84829 -0.84557 -0.00272 346 -0.82984 -0.82907 -0.00077 348 -0.80402 -0.80623 0.00222 350 -0.78792 -0.79050 0.00258 352 -0.78346 -0.78476 0.00131 354 -0.78469 -0.78655 0.00186 356 -0.79420 -0.79703 0.00284 358 -0.81658 -0.81741 0.00083 360 -0.84117 -0.83914 -0.00203 362 -0.84978 -0.84693 -0.00285 364 -0.83591 -0.83444 -0.00147 366 -0.81006 -0.81165 0.00159 368 -0.79062 -0.79342 0.00280 370 -0.78389 -0.78542 0.00153 372 -0.78003 -0.77989 -0.00014 374 -0.78229 -0.78208 -0.00022 376 -0.78626 -0.78577 -0.00049 378 -0.79035 -0.78944 -0.00090 380 -0.79237 -0.79123 -0.00114 382 -0.79112 -0.79013 -0.00099 384 -0.78736 -0.78677 -0.00059 386 -0.78317 -0.78291 -0.00026 388 -0.78039 -0.78024 -0.00015 390 -0.77981 -0.77967 -0.00014 392 -0.78153 -0.78135 -0.00018 394 -0.78518 -0.78478 -0.00040 396 -0.78944 -0.78863 -0.00080 398 -0.79216 -0.79104 -0.00112 400 -0.79173 -0.79067 -0.00106 402 -0.78843 -0.78773 -0.00070 404 -0.78414 -0.78381 -0.00032 406 -0.78089 -0.78073 -0.00016 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.25636E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.360 and MAX DIFF: 0.25636E-02 0.75391E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.90912 -0.91023 0.00111 4 -0.90911 -0.91019 0.00108 6 -0.90910 -0.91016 0.00106 8 -0.90911 -0.91020 0.00109 10 -0.90912 -0.91024 0.00112 12 -0.90912 -0.91022 0.00110 14 -0.90910 -0.91017 0.00107 16 -0.90910 -0.91017 0.00107 18 -0.90912 -0.91022 0.00111 20 -0.90912 -0.91024 0.00112 22 -0.90911 -0.91020 0.00109 24 -0.90910 -0.91016 0.00106 26 -0.90911 -0.91019 0.00108 28 -0.90912 -0.91024 0.00112 30 -0.90912 -0.91023 0.00111 32 -0.90911 -0.91018 0.00107 34 -0.90910 -0.91017 0.00106 36 -0.90911 -0.91021 0.00110 38 -0.85876 -0.85784 -0.00092 40 -0.85843 -0.85727 -0.00116 42 -0.85795 -0.85646 -0.00149 44 -0.85808 -0.85669 -0.00139 46 -0.85862 -0.85759 -0.00102 48 -0.85870 -0.85775 -0.00096 50 -0.85821 -0.85691 -0.00131 52 -0.85791 -0.85640 -0.00151 54 -0.85828 -0.85703 -0.00126 56 -0.85873 -0.85780 -0.00094 58 -0.85856 -0.85750 -0.00106 60 -0.85803 -0.85660 -0.00143 62 -0.85798 -0.85652 -0.00146 64 -0.85850 -0.85739 -0.00111 66 -0.85875 -0.85783 -0.00092 68 -0.85836 -0.85715 -0.00121 70 -0.85792 -0.85642 -0.00150 72 -0.85815 -0.85679 -0.00135 74 -0.85867 -0.85768 -0.00099 76 -0.81043 -0.81127 0.00084 78 -0.80803 -0.80884 0.00081 80 -0.80699 -0.80782 0.00083 82 -0.80901 -0.80982 0.00081 84 -0.81082 -0.81168 0.00086 86 -0.80965 -0.81047 0.00082 88 -0.80728 -0.80810 0.00082 90 -0.80749 -0.80831 0.00082 92 -0.80994 -0.81077 0.00083 94 -0.81074 -0.81160 0.00085 96 -0.80867 -0.80948 0.00081 98 -0.80694 -0.80776 0.00083 100 -0.80835 -0.80915 0.00081 102 -0.81061 -0.81146 0.00085 104 -0.81020 -0.81104 0.00083 106 -0.80774 -0.80856 0.00081 108 -0.80711 -0.80793 0.00082 110 -0.80933 -0.81015 0.00081 112 -0.79928 -0.79903 -0.00024 114 -0.79725 -0.79697 -0.00028 116 -0.79436 -0.79403 -0.00032 118 -0.79517 -0.79486 -0.00031 120 -0.79841 -0.79815 -0.00026 122 -0.79895 -0.79870 -0.00025 124 -0.79595 -0.79565 -0.00030 126 -0.79414 -0.79381 -0.00033 128 -0.79638 -0.79609 -0.00029 130 -0.79913 -0.79889 -0.00025 132 -0.79805 -0.79779 -0.00027 134 -0.79484 -0.79453 -0.00032 136 -0.79457 -0.79425 -0.00032 138 -0.79767 -0.79739 -0.00027 140 -0.79924 -0.79900 -0.00025 142 -0.79681 -0.79653 -0.00029 144 -0.79421 -0.79389 -0.00033 146 -0.79554 -0.79524 -0.00030 148 -0.79871 -0.79845 -0.00025 150 -0.82194 -0.82206 0.00013 152 -0.81447 -0.81428 -0.00019 154 -0.81139 -0.81100 -0.00039 156 -0.81744 -0.81740 -0.00004 158 -0.82321 -0.82338 0.00017 160 -0.81946 -0.81950 0.00004 162 -0.81221 -0.81188 -0.00033 164 -0.81285 -0.81256 -0.00029 166 -0.82038 -0.82046 0.00007 168 -0.82295 -0.82311 0.00016 170 -0.81642 -0.81633 -0.00009 172 -0.81122 -0.81082 -0.00040 174 -0.81542 -0.81528 -0.00014 176 -0.82252 -0.82267 0.00015 178 -0.82122 -0.82132 0.00010 180 -0.81360 -0.81337 -0.00024 182 -0.81172 -0.81136 -0.00036 184 -0.81847 -0.81847 0.00000 186 -0.88025 -0.87981 -0.00045 188 -0.86478 -0.86480 0.00001 190 -0.84266 -0.84346 0.00080 192 -0.84886 -0.84948 0.00062 194 -0.87364 -0.87335 -0.00029 196 -0.87779 -0.87739 -0.00039 198 -0.85482 -0.85522 0.00040 200 -0.84100 -0.84184 0.00084 202 -0.85810 -0.85837 0.00027 204 -0.87914 -0.87872 -0.00042 206 -0.87097 -0.87076 -0.00021 208 -0.84636 -0.84706 0.00070 210 -0.84427 -0.84503 0.00076 212 -0.86798 -0.86788 -0.00010 214 -0.87997 -0.87953 -0.00044 216 -0.86146 -0.86160 0.00014 218 -0.84156 -0.84239 0.00083 220 -0.85171 -0.85223 0.00052 222 -0.87593 -0.87558 -0.00035 224 -0.93368 -0.93399 0.00031 226 -0.89262 -0.89174 -0.00088 228 -0.87362 -0.87394 0.00032 230 -0.90972 -0.90869 -0.00103 232 -0.94014 -0.94113 0.00099 234 -0.92070 -0.92005 -0.00064 236 -0.87884 -0.87873 -0.00011 238 -0.88278 -0.88240 -0.00039 240 -0.92561 -0.92526 -0.00035 242 -0.93882 -0.93966 0.00084 244 -0.90394 -0.90286 -0.00108 246 -0.87253 -0.87296 0.00042 248 -0.89818 -0.89716 -0.00103 250 -0.93665 -0.93726 0.00061 252 -0.92997 -0.92995 -0.00002 254 -0.88743 -0.88678 -0.00066 256 -0.87575 -0.87589 0.00014 258 -0.91535 -0.91448 -0.00088 260 -0.95994 -0.96220 0.00225 262 -0.93432 -0.93366 -0.00066 264 -0.89293 -0.89310 0.00017 266 -0.90536 -0.90454 -0.00082 268 -0.94920 -0.94993 0.00072 270 -0.95597 -0.95760 0.00163 272 -0.91661 -0.91546 -0.00116 274 -0.88946 -0.89002 0.00056 276 -0.92258 -0.92145 -0.00113 278 -0.95816 -0.96013 0.00197 280 -0.94478 -0.94500 0.00022 282 -0.90044 -0.89994 -0.00050 284 -0.89624 -0.89609 -0.00016 286 -0.93978 -0.93952 -0.00025 288 -0.95950 -0.96168 0.00218 290 -0.92854 -0.92758 -0.00096 292 -0.89063 -0.89105 0.00042 294 -0.91081 -0.90977 -0.00105 296 -0.95296 -0.95417 0.00121 298 -0.91921 -0.91766 -0.00155 300 -0.89153 -0.89157 0.00004 302 -0.87873 -0.88057 0.00184 304 -0.90304 -0.90203 -0.00101 306 -0.92358 -0.92207 -0.00152 308 -0.91044 -0.90905 -0.00139 310 -0.88225 -0.88353 0.00128 312 -0.88490 -0.88579 0.00089 314 -0.91376 -0.91227 -0.00149 316 -0.92269 -0.92116 -0.00153 318 -0.89915 -0.89843 -0.00071 320 -0.87800 -0.87996 0.00197 322 -0.89527 -0.89491 -0.00036 324 -0.92122 -0.91967 -0.00154 326 -0.91670 -0.91516 -0.00154 328 -0.88803 -0.88850 0.00046 330 -0.88017 -0.88177 0.00161 332 -0.90684 -0.90560 -0.00123 334 -0.85766 -0.85661 -0.00105 336 -0.85207 -0.85219 0.00012 338 -0.84386 -0.84591 0.00205 340 -0.84621 -0.84769 0.00147 342 -0.85528 -0.85471 -0.00057 344 -0.85677 -0.85590 -0.00087 346 -0.84843 -0.84938 0.00095 348 -0.84322 -0.84544 0.00222 350 -0.84964 -0.85030 0.00067 352 -0.85726 -0.85629 -0.00097 354 -0.85431 -0.85395 -0.00036 356 -0.84527 -0.84697 0.00170 358 -0.84448 -0.84638 0.00190 360 -0.85324 -0.85310 -0.00013 362 -0.85756 -0.85653 -0.00103 364 -0.85086 -0.85125 0.00039 366 -0.84344 -0.84560 0.00216 368 -0.84728 -0.84849 0.00122 370 -0.85611 -0.85537 -0.00074 372 -0.81112 -0.81056 -0.00056 374 -0.81068 -0.81024 -0.00044 376 -0.81049 -0.81011 -0.00038 378 -0.81085 -0.81037 -0.00049 380 -0.81120 -0.81061 -0.00059 382 -0.81097 -0.81045 -0.00052 384 -0.81054 -0.81014 -0.00040 386 -0.81058 -0.81017 -0.00041 388 -0.81103 -0.81049 -0.00054 390 -0.81118 -0.81060 -0.00058 392 -0.81079 -0.81032 -0.00047 394 -0.81048 -0.81010 -0.00038 396 -0.81073 -0.81028 -0.00045 398 -0.81116 -0.81058 -0.00057 400 -0.81108 -0.81053 -0.00055 402 -0.81062 -0.81020 -0.00042 404 -0.81051 -0.81012 -0.00039 406 -0.81092 -0.81041 -0.00050 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.84994E-03 ATOM 3 LARGEST SIGMA AT R(781)= 2.090 and MAX DIFF: 0.84994E-03 0.22512E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84444E+00 0.00000E+00 -0.84444E+00 0.00000E+00 0 0 1 -0.61679E-18 0.76756E-18 -0.61679E-18 0.76756E-18 0 0 2 0.20979E-01 0.14529E-17 0.20979E-01 0.14529E-17 0 0 3 -0.10942E-16 -0.33512E-17 -0.10942E-16 -0.33512E-17 0 0 4 -0.15644E-01 -0.29513E-17 -0.15644E-01 -0.29513E-17 0 0 5 0.11832E-16 -0.25494E-17 0.11832E-16 -0.25494E-17 0 0 6 -0.29022E-02 -0.39629E-17 -0.29022E-02 -0.39629E-17 0 0 7 0.62515E-17 0.66266E-17 0.62515E-17 0.66266E-17 0 0 8 0.40461E-02 -0.31710E-17 0.40461E-02 -0.31710E-17 0 0 9 0.16187E-16 0.21514E-17 0.16187E-16 0.21514E-17 0 0 10 0.95066E-04 0.36236E-17 0.95066E-04 0.36236E-17 0 0 11 0.47377E-17 -0.31664E-17 0.47377E-17 -0.31664E-17 0 0 12 -0.41355E-03 -0.20264E-16 -0.41355E-03 -0.20264E-16 0 0 13 -0.19934E-17 -0.75057E-17 -0.19934E-17 -0.75057E-17 0 0 14 0.32238E-04 -0.14307E-16 0.32238E-04 -0.14307E-16 0 0 15 -0.41425E-17 0.32503E-17 -0.41425E-17 0.32503E-17 0 0 16 0.10392E-03 -0.82172E-17 0.10392E-03 -0.82172E-17 0 0 17 0.73007E-17 -0.60937E-17 0.73007E-17 -0.60937E-17 0 0 18 -0.89925E-04 0.99269E-17 -0.89925E-04 0.99269E-17 0 0 19 -0.28837E-17 -0.21400E-17 -0.28837E-17 -0.21400E-17 0 0 20 0.65805E-05 0.37982E-17 0.65805E-05 0.37982E-17 0 0 21 0.14451E-17 0.10798E-16 0.14451E-17 0.10798E-16 0 0 22 0.29117E-04 0.27125E-17 0.29117E-04 0.27125E-17 0 0 23 0.16492E-17 0.46270E-17 0.16492E-17 0.46270E-17 0 0 24 -0.36570E-04 -0.16420E-17 -0.36570E-04 -0.16420E-17 0 0 25 0.11548E-16 -0.73889E-18 0.11548E-16 -0.73889E-18 0 0 26 0.40776E-05 -0.16797E-17 0.40776E-05 -0.16797E-17 0 0 27 0.32198E-17 0.10816E-16 0.32198E-17 0.10816E-16 0 0 28 0.14453E-04 -0.93752E-17 0.14453E-04 -0.93752E-17 0 0 29 -0.80726E-17 -0.54881E-17 -0.80726E-17 -0.54881E-17 0 0 30 -0.12890E-04 0.50123E-17 -0.12890E-04 0.50123E-17 0 0 31 -0.88658E-17 -0.37974E-17 -0.88658E-17 -0.37974E-17 0 0 32 -0.29447E-06 -0.34366E-17 -0.29447E-06 -0.34366E-17 0 0 33 -0.91371E-17 0.65041E-17 -0.91371E-17 0.65041E-17 0 0 34 0.67082E-05 -0.29117E-17 0.67082E-05 -0.29117E-17 0 0 35 -0.28805E-19 0.79028E-18 -0.28805E-19 0.79028E-18 0 0 36 -0.42626E-05 -0.28071E-16 -0.42626E-05 -0.28071E-16 0 0 37 0.16448E-17 -0.16585E-17 0.16448E-17 -0.16585E-17 0 0 38 -0.98955E-06 0.12555E-16 -0.98955E-06 0.12555E-16 0 0 39 -0.36982E-17 -0.14131E-16 -0.36982E-17 -0.14131E-16 0 0 40 0.27620E-05 -0.67605E-18 0.27620E-05 -0.67605E-18 0 0 41 -0.34091E-17 0.41119E-18 -0.34091E-17 0.41119E-18 0 0 42 -0.11953E-05 -0.79788E-17 -0.11953E-05 -0.79788E-17 0 0 43 -0.38364E-17 -0.17182E-18 -0.38364E-17 -0.17182E-18 0 0 44 -0.68653E-06 -0.59740E-17 -0.68653E-06 -0.59740E-17 0 0 45 0.10816E-16 -0.32198E-17 0.10816E-16 -0.32198E-17 0 0 46 0.10075E-05 0.36682E-17 0.10075E-05 0.36682E-17 0 0 47 -0.57234E-18 0.14931E-17 -0.57234E-18 0.14931E-17 0 0 48 -0.26973E-06 0.46096E-17 -0.26973E-06 0.46096E-17 0 0 49 0.35503E-18 0.71156E-17 0.35503E-18 0.71156E-17 0 0 50 -0.33826E-06 0.12313E-18 -0.33826E-06 0.12313E-18 0 0 51 -0.23880E-17 -0.10150E-16 -0.23880E-17 -0.10150E-16 0 0 52 0.33655E-06 0.16514E-16 0.33655E-06 0.16514E-16 0 0 53 -0.93643E-17 0.73220E-17 -0.93643E-17 0.73220E-17 0 0 54 -0.36682E-07 0.99200E-17 -0.36682E-07 0.99200E-17 0 0 55 -0.38926E-17 -0.16165E-17 -0.38926E-17 -0.16165E-17 0 0 56 -0.14310E-06 0.31716E-17 -0.14310E-06 0.31716E-17 0 0 57 0.35111E-17 -0.10584E-16 0.35111E-17 -0.10584E-16 0 0 58 0.10349E-06 -0.10505E-16 0.10349E-06 -0.10505E-16 0 0 59 -0.42638E-18 -0.12216E-17 -0.42638E-18 -0.12216E-17 0 0 60 0.79249E-08 -0.23295E-17 0.79249E-08 -0.23295E-17 0 0 61 -0.34739E-17 -0.31587E-18 -0.34739E-17 -0.31587E-18 0 0 62 -0.54608E-07 0.57516E-17 -0.54608E-07 0.57516E-17 0 0 63 -0.21514E-17 0.16187E-16 -0.21514E-17 0.16187E-16 0 0 64 0.27427E-07 -0.18093E-17 0.27427E-07 -0.18093E-17 0 0 65 -0.68545E-17 -0.21133E-17 -0.68545E-17 -0.21133E-17 0 0 66 0.10910E-07 -0.56787E-17 0.10910E-07 -0.56787E-17 0 0 67 0.54414E-17 -0.32136E-17 0.54414E-17 -0.32136E-17 0 0 68 -0.17866E-07 0.72291E-19 -0.17866E-07 0.72291E-19 0 0 69 -0.17763E-17 -0.16702E-16 -0.17763E-17 -0.16702E-16 0 0 70 0.98542E-09 0.11782E-16 0.98542E-09 0.11782E-16 0 0 71 0.23231E-17 -0.33036E-17 0.23231E-17 -0.33036E-17 0 0 72 0.96754E-08 0.00000E+00 0.96754E-08 0.00000E+00 0 0 73 0.25905E-17 0.33992E-17 0.25905E-17 0.33992E-17 0 0 74 0.98542E-09 -0.11212E-16 0.98542E-09 -0.11212E-16 0 0 75 -0.18409E-17 0.16537E-16 -0.18409E-17 0.16537E-16 0 0 76 -0.17866E-07 0.64103E-19 -0.17866E-07 0.64103E-19 0 0 77 0.50340E-17 0.13981E-17 0.50340E-17 0.13981E-17 0 0 78 0.10910E-07 0.54672E-17 0.10910E-07 0.54672E-17 0 0 79 -0.64681E-17 0.35563E-17 -0.64681E-17 0.35563E-17 0 0 80 0.27427E-07 0.31614E-17 0.27427E-07 0.31614E-17 0 0 81 -0.21514E-17 -0.16187E-16 -0.21514E-17 -0.16187E-16 0 0 82 -0.54608E-07 -0.71222E-17 -0.54608E-07 -0.71222E-17 0 0 83 -0.37146E-17 0.15116E-17 -0.37146E-17 0.15116E-17 0 0 84 0.79249E-08 0.22624E-17 0.79249E-08 0.22624E-17 0 0 85 -0.14935E-17 0.73785E-19 -0.14935E-17 0.73785E-19 0 0 86 0.10349E-06 0.99239E-17 0.10349E-06 0.99239E-17 0 0 87 0.34760E-17 0.10370E-16 0.34760E-17 0.10370E-16 0 0 88 -0.14310E-06 -0.33137E-17 -0.14310E-06 -0.33137E-17 0 0 89 -0.32721E-17 0.21530E-17 -0.32721E-17 0.21530E-17 0 0 90 -0.36682E-07 -0.99269E-17 -0.36682E-07 -0.99269E-17 0 0 91 -0.97262E-17 -0.75093E-17 -0.97262E-17 -0.75093E-17 0 0 92 0.33655E-06 -0.17173E-16 0.33655E-06 -0.17173E-16 0 0 93 -0.22863E-17 0.10091E-16 -0.22863E-17 0.10091E-16 0 0 94 -0.33826E-06 0.97177E-18 -0.33826E-06 0.97177E-18 0 0 95 0.56372E-18 -0.73135E-17 0.56372E-18 -0.73135E-17 0 0 96 -0.26973E-06 -0.45752E-17 -0.26973E-06 -0.45752E-17 0 0 97 0.72547E-19 -0.13592E-17 0.72547E-19 -0.13592E-17 0 0 98 0.10075E-05 -0.35232E-17 0.10075E-05 -0.35232E-17 0 0 99 0.10816E-16 0.32198E-17 0.10816E-16 0.32198E-17 0 0100 -0.68653E-06 0.59760E-17 -0.68653E-06 0.59760E-17 0 0101 -0.40625E-17 0.63910E-18 -0.40625E-17 0.63910E-18 0 0102 -0.11953E-05 0.78632E-17 -0.11953E-05 0.78632E-17 0 0103 -0.31810E-17 -0.58631E-18 -0.31810E-17 -0.58631E-18 0 0104 0.27620E-05 -0.80492E-18 0.27620E-05 -0.80492E-18 0 0105 -0.37896E-17 0.14014E-16 -0.37896E-17 0.14014E-16 0 0106 -0.98955E-06 -0.11684E-16 -0.98955E-06 -0.11684E-16 0 0107 0.11937E-17 0.11300E-17 0.11937E-17 0.11300E-17 0 0108 -0.42626E-05 0.28071E-16 -0.42626E-05 0.28071E-16 0 0109 0.32895E-18 0.34266E-18 0.32895E-18 0.34266E-18 0 0110 0.67082E-05 0.37830E-17 0.67082E-05 0.37830E-17 0 0111 -0.94138E-17 -0.65106E-17 -0.94138E-17 -0.65106E-17 0 0112 -0.29447E-06 0.28328E-17 -0.29447E-06 0.28328E-17 0 0113 -0.77952E-17 0.41394E-17 -0.77952E-17 0.41394E-17 0 0114 -0.12890E-04 -0.53472E-17 -0.12890E-04 -0.53472E-17 0 0115 -0.73453E-17 0.37756E-17 -0.73453E-17 0.37756E-17 0 0116 0.14453E-04 0.80614E-17 0.14453E-04 0.80614E-17 0 0117 0.32198E-17 -0.10816E-16 0.32198E-17 -0.10816E-16 0 0118 0.40776E-05 0.13655E-17 0.40776E-05 0.13655E-17 0 0119 0.11830E-16 0.10390E-17 0.11830E-16 0.10390E-17 0 0120 -0.36570E-04 0.14572E-17 -0.36570E-04 0.14572E-17 0 0121 0.12755E-17 -0.33825E-17 0.12755E-17 -0.33825E-17 0 0122 0.29117E-04 -0.32658E-17 0.29117E-04 -0.32658E-17 0 0123 0.12660E-17 -0.10762E-16 0.12660E-17 -0.10762E-16 0 0124 0.65805E-05 -0.26061E-17 0.65805E-05 -0.26061E-17 0 0125 -0.34420E-17 0.14434E-17 -0.34420E-17 0.14434E-17 0 0126 -0.89925E-04 -0.99200E-17 -0.89925E-04 -0.99200E-17 0 0127 0.72918E-17 0.66604E-17 0.72918E-17 0.66604E-17 0 0128 0.10392E-03 0.80099E-17 0.10392E-03 0.80099E-17 0 0129 -0.44072E-17 -0.32865E-17 -0.44072E-17 -0.32865E-17 0 0130 0.32238E-04 0.14189E-16 0.32238E-04 0.14189E-16 0 0131 -0.30626E-17 0.73073E-17 -0.30626E-17 0.73073E-17 0 0132 -0.41355E-03 0.20478E-16 -0.41355E-03 0.20478E-16 0 0133 0.67607E-17 0.21653E-17 0.67607E-17 0.21653E-17 0 0134 0.95066E-04 -0.48195E-17 0.95066E-04 -0.48195E-17 0 0135 0.16187E-16 -0.21514E-17 0.16187E-16 -0.21514E-17 0 0136 0.40461E-02 0.19189E-17 0.40461E-02 0.19189E-17 0 0137 0.49542E-17 -0.44415E-17 0.49542E-17 -0.44415E-17 0 0138 -0.29022E-02 0.51768E-17 -0.29022E-02 0.51768E-17 0 0139 0.93390E-17 0.56530E-17 0.93390E-17 0.56530E-17 0 0140 -0.15644E-01 0.79672E-17 -0.15644E-01 0.79672E-17 0 0141 -0.11141E-16 0.33661E-17 -0.11141E-16 0.33661E-17 0 0142 0.20979E-01 -0.10587E-16 0.20979E-01 -0.10587E-16 0 0143 0.30966E-17 0.18219E-17 0.30966E-17 0.18219E-17 v-mean, v0,u0 (5.568520708949127E-002,-2.175881502608177E-017) (8.424014226469691E-003,-2.175881502608177E-017) (296.360898660586,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 U 1 L= 0 :-10299.890730 50829.920116 SPHERE CHARGE L= 2 : -0.000180 -0.000523 SPHERE CHARGE L= 4 : -0.000034 -0.000568 SPHERE CHARGE L= 4 : -0.000006 -0.000048 SPHERE CHARGE L= 6 : 0.000007 -0.000019 SPHERE CHARGE L= 6 : 0.000053 -0.000145 SPHERE CHARGE TOTAL= -10299.890889 SPHERE= 2 Ru1 L= 0 : -1811.101786 7053.714513 SPHERE CHARGE L= 2 : 0.000100 0.000063 SPHERE CHARGE L= 3 : 0.003399 0.003322 SPHERE CHARGE L= 4 : 0.000380 0.000154 SPHERE CHARGE L= 4 : 0.000482 -0.001746 SPHERE CHARGE L= 5 : 0.000123 0.000175 SPHERE CHARGE L= 6 : 0.000010 0.000015 SPHERE CHARGE L= 6 : 0.000107 0.000159 SPHERE CHARGE TOTAL= -1811.097184 SPHERE= 3 Ru1 L= 0 : -1811.101786 7053.714513 SPHERE CHARGE L= 2 : 0.000100 0.000063 SPHERE CHARGE L= 3 : 0.003399 0.003322 SPHERE CHARGE L= 4 : 0.000380 0.000154 SPHERE CHARGE L= 4 : 0.000482 -0.001746 SPHERE CHARGE L= 5 : 0.000123 0.000175 SPHERE CHARGE L= 6 : 0.000010 0.000015 SPHERE CHARGE L= 6 : 0.000107 0.000159 SPHERE CHARGE TOTAL= -1811.097184 SPHERE= 4 Si1 L= 0 : -126.550944 390.831589 SPHERE CHARGE L= 1 : 0.000051 -0.001721 SPHERE CHARGE L= 2 : -0.000017 -0.000070 SPHERE CHARGE L= 3 : 0.001256 -0.001224 SPHERE CHARGE L= 4 : -0.000002 -0.000006 SPHERE CHARGE L= 4 : 0.000149 0.000057 SPHERE CHARGE L= 5 : 0.000004 0.000001 SPHERE CHARGE L= 5 : 0.000145 0.000172 SPHERE CHARGE L= 6 : 0.000017 0.000023 SPHERE CHARGE L= 6 : 0.000017 0.000017 SPHERE CHARGE TOTAL= -126.549325 SPHERE= 5 Si1 L= 0 : -126.550944 390.831589 SPHERE CHARGE L= 1 : 0.000051 -0.001721 SPHERE CHARGE L= 2 : -0.000017 -0.000070 SPHERE CHARGE L= 3 : 0.001256 -0.001224 SPHERE CHARGE L= 4 : -0.000002 -0.000006 SPHERE CHARGE L= 4 : 0.000149 0.000057 SPHERE CHARGE L= 5 : 0.000004 0.000001 SPHERE CHARGE L= 5 : 0.000145 0.000172 SPHERE CHARGE L= 6 : 0.000017 0.000023 SPHERE CHARGE L= 6 : 0.000017 0.000017 SPHERE CHARGE TOTAL= -126.549325 PLANE WAVE CONTRIBUTION TOTAL= -1.248274 2. CONSTANT TERMS (H) SPHERE 1 U 1 = -75.958453 SPHERE 2 Ru1 = -45.076518 SPHERE 3 Si1 = -16.458737 -------------------------------------------------------------------------------- TOTAL VALUE = -14313.925889 (H) :DEN : DENSITY INTEGRALS = -28627.851778 :DEN : DENSITY INTEGRALS = -28627.851778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55246 -0.55246 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62102 -1.62102 :VZERO:v0,v0c,v0x -1.38447 -0.55246 -0.83200 v5,v5c,v5x -1.38447 -0.55246 -0.83200 :VZERY:v0,v0c,v0x -2.53988 -1.62102 -0.91887 v5,v5c,v5x -2.53988 -1.62102 -0.91887 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.5 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 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 : 1.7 50. PERCENT TIME XCPOT INTERST : 1.4 39. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.09 0.00 TIME REANALYSE : 0.1 4. PERCENT