-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 74 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 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 SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 0 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 48 48 48 Factor: 2.00 :FFT local FFT-parameters: 48 48 48 :FFT allocation of cfft,cfft1,ust,fft: 10 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.287087003 0.000000000 L= 2 M= 0 SPHERE MM = 0.000095391 0.000000000 L= 4 M= 0 SPHERE MM = 0.384291765 0.000000000 L= 4 M= 4 SPHERE MM = 0.229692650 0.000000000 L= 6 M= 0 SPHERE MM = -0.281863547 0.000000000 L= 6 M= 4 SPHERE MM = 0.527496628 0.000000000 L= 4 M=-4 SPHERE MM = 0.229692650 0.000000000 L= 6 M=-4 SPHERE MM = 0.527496628 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.630237195 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000030478 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.314811789 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.188165058 -0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.276710067 -0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.517839001 -0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.188165058 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.517839001 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.917324198 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000064913 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.069479976 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.041527592 -0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005153480 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.009657627 -0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.041527592 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.009657627 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 =27.82516 amass, r0: 55.799999237060547 8.6655672646015442E-005 nuc: 41 TEST of density continuity (clm,rhopw) for atom 1 1 0.28702E+01 0.28679E+01 2 -0.73620E-05 -0.73599E-05 3 -0.42835E-01 -0.42991E-01 4 -0.36206E-01 -0.36337E-01 5 0.95349E-02 0.97932E-02 6 -0.25235E-01 -0.25919E-01 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.00789 *10**21 V / m**2 V20 TOT/SRF= 0.00684 0.00003 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 -0.00395 0.00000 0.00000 -0.00395 0.00000 0.00000 0.00000 -0.00395 0.00000 0.00000 -0.00395 0.00000 0.00000 0.00000 0.00789 0.00000 0.00000 0.00789 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 XC-potentials inside spheres (XCPOT1) Gauss-Legendre grid of 14 x 28 INDEX V-XC FIT DIFFERENCE 1 -0.76654 -0.76674 0.00020 2 -0.77341 -0.77366 0.00025 4 -0.78283 -0.78339 0.00056 6 -0.77137 -0.77159 0.00022 8 -0.76654 -0.76674 0.00020 10 -0.78046 -0.78092 0.00046 12 -0.77894 -0.77933 0.00040 14 -0.76541 -0.76562 0.00021 16 -0.77462 -0.77476 0.00014 18 -0.79260 -0.79266 0.00005 20 -0.77987 -0.77961 -0.00026 22 -0.76660 -0.76679 0.00020 24 -0.78545 -0.78556 0.00012 26 -0.79046 -0.79026 -0.00021 28 -0.76966 -0.76978 0.00011 30 -0.77733 -0.77723 -0.00010 32 -0.81366 -0.81347 -0.00019 34 -0.79824 -0.79762 -0.00063 36 -0.76672 -0.76690 0.00018 38 -0.79641 -0.79601 -0.00041 40 -0.81511 -0.81479 -0.00032 42 -0.77903 -0.77912 0.00009 44 -0.77950 -0.77922 -0.00028 46 -0.82973 -0.83016 0.00043 48 -0.81233 -0.81206 -0.00027 50 -0.76681 -0.76699 0.00017 52 -0.80497 -0.80438 -0.00059 54 -0.83376 -0.83447 0.00071 56 -0.78635 -0.78661 0.00026 58 -0.77950 -0.77922 -0.00028 60 -0.82973 -0.83016 0.00043 62 -0.81233 -0.81206 -0.00027 64 -0.76681 -0.76699 0.00017 66 -0.80497 -0.80438 -0.00059 68 -0.83376 -0.83447 0.00071 70 -0.78635 -0.78661 0.00026 72 -0.77733 -0.77723 -0.00010 74 -0.81366 -0.81347 -0.00019 76 -0.79824 -0.79762 -0.00063 78 -0.76672 -0.76690 0.00018 80 -0.79641 -0.79601 -0.00041 82 -0.81511 -0.81479 -0.00032 84 -0.77903 -0.77912 0.00009 86 -0.77462 -0.77476 0.00014 88 -0.79260 -0.79266 0.00005 90 -0.77987 -0.77961 -0.00026 92 -0.76660 -0.76679 0.00020 94 -0.78545 -0.78556 0.00012 96 -0.79046 -0.79026 -0.00021 98 -0.76966 -0.76978 0.00011 100 -0.77341 -0.77366 0.00025 102 -0.78283 -0.78339 0.00056 104 -0.77137 -0.77159 0.00022 106 -0.76654 -0.76674 0.00020 108 -0.78046 -0.78092 0.00046 110 -0.77894 -0.77933 0.00040 112 -0.76541 -0.76562 0.00021 114 -0.77462 -0.77476 0.00014 116 -0.79260 -0.79266 0.00005 118 -0.77987 -0.77961 -0.00026 120 -0.76660 -0.76679 0.00020 122 -0.78545 -0.78556 0.00012 124 -0.79046 -0.79026 -0.00021 126 -0.76966 -0.76978 0.00011 128 -0.77733 -0.77723 -0.00010 130 -0.81366 -0.81347 -0.00019 132 -0.79824 -0.79762 -0.00063 134 -0.76672 -0.76690 0.00018 136 -0.79641 -0.79601 -0.00041 138 -0.81511 -0.81479 -0.00032 140 -0.77903 -0.77912 0.00009 142 -0.77950 -0.77922 -0.00028 144 -0.82973 -0.83016 0.00043 146 -0.81233 -0.81206 -0.00027 148 -0.76681 -0.76699 0.00017 150 -0.80497 -0.80438 -0.00059 152 -0.83376 -0.83447 0.00071 154 -0.78635 -0.78661 0.00026 156 -0.77950 -0.77922 -0.00028 158 -0.82973 -0.83016 0.00043 160 -0.81233 -0.81206 -0.00027 162 -0.76681 -0.76699 0.00017 164 -0.80497 -0.80438 -0.00059 166 -0.83376 -0.83447 0.00071 168 -0.78635 -0.78661 0.00026 170 -0.77733 -0.77723 -0.00010 172 -0.81366 -0.81347 -0.00019 174 -0.79824 -0.79762 -0.00063 176 -0.76672 -0.76690 0.00018 178 -0.79641 -0.79601 -0.00041 180 -0.81511 -0.81479 -0.00032 182 -0.77903 -0.77912 0.00009 184 -0.77462 -0.77476 0.00014 186 -0.79260 -0.79266 0.00005 188 -0.77987 -0.77961 -0.00026 190 -0.76660 -0.76679 0.00020 192 -0.78545 -0.78556 0.00012 194 -0.79046 -0.79026 -0.00021 196 -0.76966 -0.76978 0.00011 198 -0.77341 -0.77366 0.00025 200 -0.78283 -0.78339 0.00056 202 -0.77137 -0.77159 0.00022 204 -0.76654 -0.76674 0.00020 206 -0.78046 -0.78092 0.00046 208 -0.77894 -0.77933 0.00040 210 -0.76541 -0.76562 0.00021 212 -0.77462 -0.77476 0.00014 214 -0.79260 -0.79266 0.00005 216 -0.77987 -0.77961 -0.00026 218 -0.76660 -0.76679 0.00020 220 -0.78545 -0.78556 0.00012 222 -0.79046 -0.79026 -0.00021 224 -0.76966 -0.76978 0.00011 226 -0.77733 -0.77723 -0.00010 228 -0.81366 -0.81347 -0.00019 230 -0.79824 -0.79762 -0.00063 232 -0.76672 -0.76690 0.00018 234 -0.79641 -0.79601 -0.00041 236 -0.81511 -0.81479 -0.00032 238 -0.77903 -0.77912 0.00009 240 -0.77950 -0.77922 -0.00028 242 -0.82973 -0.83016 0.00043 244 -0.81233 -0.81206 -0.00027 246 -0.76681 -0.76699 0.00017 248 -0.80497 -0.80438 -0.00059 250 -0.83376 -0.83447 0.00071 252 -0.78635 -0.78661 0.00026 254 -0.77950 -0.77922 -0.00028 256 -0.82973 -0.83016 0.00043 258 -0.81233 -0.81206 -0.00027 260 -0.76681 -0.76699 0.00017 262 -0.80497 -0.80438 -0.00059 264 -0.83376 -0.83447 0.00071 266 -0.78635 -0.78661 0.00026 268 -0.77733 -0.77723 -0.00010 270 -0.81366 -0.81347 -0.00019 272 -0.79824 -0.79762 -0.00063 274 -0.76672 -0.76690 0.00018 276 -0.79641 -0.79601 -0.00041 278 -0.81511 -0.81479 -0.00032 280 -0.77903 -0.77912 0.00009 282 -0.77462 -0.77476 0.00014 284 -0.79260 -0.79266 0.00005 286 -0.77987 -0.77961 -0.00026 288 -0.76660 -0.76679 0.00020 290 -0.78545 -0.78556 0.00012 292 -0.79046 -0.79026 -0.00021 294 -0.76966 -0.76978 0.00011 296 -0.77341 -0.77366 0.00025 298 -0.78283 -0.78339 0.00056 300 -0.77137 -0.77159 0.00022 302 -0.76654 -0.76674 0.00020 304 -0.78046 -0.78092 0.00046 306 -0.77894 -0.77933 0.00040 308 -0.76541 -0.76562 0.00021 310 -0.77462 -0.77476 0.00014 312 -0.79260 -0.79266 0.00005 314 -0.77987 -0.77961 -0.00026 316 -0.76660 -0.76679 0.00020 318 -0.78545 -0.78556 0.00012 320 -0.79046 -0.79026 -0.00021 322 -0.76966 -0.76978 0.00011 324 -0.77733 -0.77723 -0.00010 326 -0.81366 -0.81347 -0.00019 328 -0.79824 -0.79762 -0.00063 330 -0.76672 -0.76690 0.00018 332 -0.79641 -0.79601 -0.00041 334 -0.81511 -0.81479 -0.00032 336 -0.77903 -0.77912 0.00009 338 -0.77950 -0.77922 -0.00028 340 -0.82973 -0.83016 0.00043 342 -0.81233 -0.81206 -0.00027 344 -0.76681 -0.76699 0.00017 346 -0.80497 -0.80438 -0.00059 348 -0.83376 -0.83447 0.00071 350 -0.78635 -0.78661 0.00026 352 -0.77950 -0.77922 -0.00028 354 -0.82973 -0.83016 0.00043 356 -0.81233 -0.81206 -0.00027 358 -0.76681 -0.76699 0.00017 360 -0.80497 -0.80438 -0.00059 362 -0.83376 -0.83447 0.00071 364 -0.78635 -0.78661 0.00026 366 -0.77733 -0.77723 -0.00010 368 -0.81366 -0.81347 -0.00019 370 -0.79824 -0.79762 -0.00063 372 -0.76672 -0.76690 0.00018 374 -0.79641 -0.79601 -0.00041 376 -0.81511 -0.81479 -0.00032 378 -0.77903 -0.77912 0.00009 380 -0.77462 -0.77476 0.00014 382 -0.79260 -0.79266 0.00005 384 -0.77987 -0.77961 -0.00026 386 -0.76660 -0.76679 0.00020 388 -0.78545 -0.78556 0.00012 390 -0.79046 -0.79026 -0.00021 392 -0.76966 -0.76978 0.00011 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.34875E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.330 and MAX DIFF: 0.34875E-03 0.70886E-03 INDEX V-XC FIT DIFFERENCE 1 -0.76537 -0.76560 0.00024 2 -0.77519 -0.77533 0.00014 4 -0.78858 -0.78903 0.00044 6 -0.77231 -0.77245 0.00014 8 -0.76537 -0.76560 0.00024 10 -0.78521 -0.78553 0.00032 12 -0.78307 -0.78333 0.00026 14 -0.76378 -0.76406 0.00028 16 -0.77607 -0.77613 0.00005 18 -0.79595 -0.79606 0.00011 20 -0.78023 -0.77998 -0.00026 22 -0.76541 -0.76564 0.00023 24 -0.78888 -0.78896 0.00008 26 -0.79232 -0.79216 -0.00016 28 -0.76927 -0.76938 0.00010 30 -0.77806 -0.77793 -0.00013 32 -0.81193 -0.81187 -0.00007 34 -0.79740 -0.79688 -0.00052 36 -0.76550 -0.76572 0.00022 38 -0.79697 -0.79666 -0.00030 40 -0.81223 -0.81200 -0.00023 42 -0.78132 -0.78133 0.00001 44 -0.77964 -0.77937 -0.00027 46 -0.82424 -0.82454 0.00031 48 -0.81059 -0.81044 -0.00015 50 -0.76557 -0.76578 0.00021 52 -0.80332 -0.80284 -0.00048 54 -0.82742 -0.82791 0.00049 56 -0.79070 -0.79092 0.00022 58 -0.77964 -0.77937 -0.00027 60 -0.82424 -0.82454 0.00031 62 -0.81059 -0.81044 -0.00015 64 -0.76557 -0.76578 0.00021 66 -0.80332 -0.80284 -0.00048 68 -0.82742 -0.82791 0.00049 70 -0.79070 -0.79092 0.00022 72 -0.77806 -0.77793 -0.00013 74 -0.81193 -0.81187 -0.00007 76 -0.79740 -0.79688 -0.00052 78 -0.76550 -0.76572 0.00022 80 -0.79697 -0.79666 -0.00030 82 -0.81223 -0.81200 -0.00023 84 -0.78132 -0.78133 0.00001 86 -0.77607 -0.77613 0.00005 88 -0.79595 -0.79606 0.00011 90 -0.78023 -0.77998 -0.00026 92 -0.76541 -0.76564 0.00023 94 -0.78888 -0.78896 0.00008 96 -0.79232 -0.79216 -0.00016 98 -0.76927 -0.76938 0.00010 100 -0.77519 -0.77533 0.00014 102 -0.78858 -0.78903 0.00044 104 -0.77231 -0.77245 0.00014 106 -0.76537 -0.76560 0.00024 108 -0.78521 -0.78553 0.00032 110 -0.78307 -0.78333 0.00026 112 -0.76378 -0.76406 0.00028 114 -0.77607 -0.77613 0.00005 116 -0.79595 -0.79606 0.00011 118 -0.78023 -0.77998 -0.00026 120 -0.76541 -0.76564 0.00023 122 -0.78888 -0.78896 0.00008 124 -0.79232 -0.79216 -0.00016 126 -0.76927 -0.76938 0.00010 128 -0.77806 -0.77793 -0.00013 130 -0.81193 -0.81187 -0.00007 132 -0.79740 -0.79688 -0.00052 134 -0.76550 -0.76572 0.00022 136 -0.79697 -0.79666 -0.00030 138 -0.81223 -0.81200 -0.00023 140 -0.78132 -0.78133 0.00001 142 -0.77964 -0.77937 -0.00027 144 -0.82424 -0.82454 0.00031 146 -0.81059 -0.81044 -0.00015 148 -0.76557 -0.76578 0.00021 150 -0.80332 -0.80284 -0.00048 152 -0.82742 -0.82791 0.00049 154 -0.79070 -0.79092 0.00022 156 -0.77964 -0.77937 -0.00027 158 -0.82424 -0.82454 0.00031 160 -0.81059 -0.81044 -0.00015 162 -0.76557 -0.76578 0.00021 164 -0.80332 -0.80284 -0.00048 166 -0.82742 -0.82791 0.00049 168 -0.79070 -0.79092 0.00022 170 -0.77806 -0.77793 -0.00013 172 -0.81193 -0.81187 -0.00007 174 -0.79740 -0.79688 -0.00052 176 -0.76550 -0.76572 0.00022 178 -0.79697 -0.79666 -0.00030 180 -0.81223 -0.81200 -0.00023 182 -0.78132 -0.78133 0.00001 184 -0.77607 -0.77613 0.00005 186 -0.79595 -0.79606 0.00011 188 -0.78023 -0.77998 -0.00026 190 -0.76541 -0.76564 0.00023 192 -0.78888 -0.78896 0.00008 194 -0.79232 -0.79216 -0.00016 196 -0.76927 -0.76938 0.00010 198 -0.77519 -0.77533 0.00014 200 -0.78858 -0.78903 0.00044 202 -0.77231 -0.77245 0.00014 204 -0.76537 -0.76560 0.00024 206 -0.78521 -0.78553 0.00032 208 -0.78307 -0.78333 0.00026 210 -0.76378 -0.76406 0.00028 212 -0.77607 -0.77613 0.00005 214 -0.79595 -0.79606 0.00011 216 -0.78023 -0.77998 -0.00026 218 -0.76541 -0.76564 0.00023 220 -0.78888 -0.78896 0.00008 222 -0.79232 -0.79216 -0.00016 224 -0.76927 -0.76938 0.00010 226 -0.77806 -0.77793 -0.00013 228 -0.81193 -0.81187 -0.00007 230 -0.79740 -0.79688 -0.00052 232 -0.76550 -0.76572 0.00022 234 -0.79697 -0.79666 -0.00030 236 -0.81223 -0.81200 -0.00023 238 -0.78132 -0.78133 0.00001 240 -0.77964 -0.77937 -0.00027 242 -0.82424 -0.82454 0.00031 244 -0.81059 -0.81044 -0.00015 246 -0.76557 -0.76578 0.00021 248 -0.80332 -0.80284 -0.00048 250 -0.82742 -0.82791 0.00049 252 -0.79070 -0.79092 0.00022 254 -0.77964 -0.77937 -0.00027 256 -0.82424 -0.82454 0.00031 258 -0.81059 -0.81044 -0.00015 260 -0.76557 -0.76578 0.00021 262 -0.80332 -0.80284 -0.00048 264 -0.82742 -0.82791 0.00049 266 -0.79070 -0.79092 0.00022 268 -0.77806 -0.77793 -0.00013 270 -0.81193 -0.81187 -0.00007 272 -0.79740 -0.79688 -0.00052 274 -0.76550 -0.76572 0.00022 276 -0.79697 -0.79666 -0.00030 278 -0.81223 -0.81200 -0.00023 280 -0.78132 -0.78133 0.00001 282 -0.77607 -0.77613 0.00005 284 -0.79595 -0.79606 0.00011 286 -0.78023 -0.77998 -0.00026 288 -0.76541 -0.76564 0.00023 290 -0.78888 -0.78896 0.00008 292 -0.79232 -0.79216 -0.00016 294 -0.76927 -0.76938 0.00010 296 -0.77519 -0.77533 0.00014 298 -0.78858 -0.78903 0.00044 300 -0.77231 -0.77245 0.00014 302 -0.76537 -0.76560 0.00024 304 -0.78521 -0.78553 0.00032 306 -0.78307 -0.78333 0.00026 308 -0.76378 -0.76406 0.00028 310 -0.77607 -0.77613 0.00005 312 -0.79595 -0.79606 0.00011 314 -0.78023 -0.77998 -0.00026 316 -0.76541 -0.76564 0.00023 318 -0.78888 -0.78896 0.00008 320 -0.79232 -0.79216 -0.00016 322 -0.76927 -0.76938 0.00010 324 -0.77806 -0.77793 -0.00013 326 -0.81193 -0.81187 -0.00007 328 -0.79740 -0.79688 -0.00052 330 -0.76550 -0.76572 0.00022 332 -0.79697 -0.79666 -0.00030 334 -0.81223 -0.81200 -0.00023 336 -0.78132 -0.78133 0.00001 338 -0.77964 -0.77937 -0.00027 340 -0.82424 -0.82454 0.00031 342 -0.81059 -0.81044 -0.00015 344 -0.76557 -0.76578 0.00021 346 -0.80332 -0.80284 -0.00048 348 -0.82742 -0.82791 0.00049 350 -0.79070 -0.79092 0.00022 352 -0.77964 -0.77937 -0.00027 354 -0.82424 -0.82454 0.00031 356 -0.81059 -0.81044 -0.00015 358 -0.76557 -0.76578 0.00021 360 -0.80332 -0.80284 -0.00048 362 -0.82742 -0.82791 0.00049 364 -0.79070 -0.79092 0.00022 366 -0.77806 -0.77793 -0.00013 368 -0.81193 -0.81187 -0.00007 370 -0.79740 -0.79688 -0.00052 372 -0.76550 -0.76572 0.00022 374 -0.79697 -0.79666 -0.00030 376 -0.81223 -0.81200 -0.00023 378 -0.78132 -0.78133 0.00001 380 -0.77607 -0.77613 0.00005 382 -0.79595 -0.79606 0.00011 384 -0.78023 -0.77998 -0.00026 386 -0.76541 -0.76564 0.00023 388 -0.78888 -0.78896 0.00008 390 -0.79232 -0.79216 -0.00016 392 -0.76927 -0.76938 0.00010 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.27007E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.330 and MAX DIFF: 0.27007E-03 0.51755E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.78913E+00 0.00000E+00 -0.77960E+00 0.00000E+00 0 0 1 0.14991E-18 0.96374E-18 -0.47943E-17 0.67783E-17 0 0 2 0.11204E-01 -0.31804E-17 0.10612E-01 -0.13727E-17 0 0 3 0.00000E+00 0.00000E+00 0.11630E-16 -0.91303E-33 0 0 4 0.10473E-04 -0.87560E-18 0.20022E-03 -0.82322E-17 0 0 5 -0.17649E-17 -0.10779E-17 0.11053E-16 0.43001E-18 0 0 6 -0.26542E-05 0.12549E-21 0.10150E-04 -0.32896E-16 0 0 7 -0.27653E-17 0.83847E-18 -0.13157E-17 -0.30502E-17 0 0 8 -0.15748E-06 0.21082E-17 0.87353E-06 -0.16520E-17 0 0 9 0.00000E+00 0.00000E+00 -0.11630E-16 0.91303E-33 0 0 10 0.74770E-10 -0.29340E-17 0.98607E-07 0.44576E-17 0 0 11 -0.51979E-17 -0.22960E-17 -0.34427E-17 -0.39681E-17 0 0 12 0.13455E-08 0.00000E+00 0.13154E-07 0.00000E+00 0 0 13 -0.46688E-17 0.25700E-17 0.26265E-17 0.19917E-17 0 0 14 0.22001E-09 0.24630E-17 0.19168E-08 0.40403E-17 0 0 15 0.00000E+00 0.00000E+00 -0.11630E-16 0.91303E-33 0 0 16 0.32245E-10 -0.21035E-17 0.28660E-09 0.12967E-17 0 0 17 -0.22053E-17 -0.97673E-18 -0.71926E-17 0.32210E-17 0 0 18 0.68363E-11 -0.12549E-21 0.41720E-10 0.32896E-16 0 0 19 -0.83783E-18 0.46856E-18 0.15199E-17 0.33631E-17 0 0 20 0.18347E-11 -0.11526E-18 0.55658E-11 0.36143E-17 0 0 21 0.00000E+00 0.00000E+00 0.11630E-16 -0.91303E-33 0 0 22 0.48694E-12 0.11779E-17 0.59936E-12 0.15021E-17 0 0 23 0.12167E-17 0.13666E-17 0.14690E-17 0.20719E-17 0 0 24 0.20829E-12 0.00000E+00 0.63817E-13 0.00000E+00 0 0 25 0.16919E-17 -0.70674E-18 0.20161E-17 -0.11244E-17 0 0 26 0.48694E-12 -0.28922E-18 0.59936E-12 -0.60171E-18 0 0 27 0.00000E+00 0.00000E+00 0.11630E-16 -0.91303E-33 0 0 28 0.18347E-11 0.23044E-18 0.55658E-11 -0.30843E-17 0 0 29 -0.83132E-18 -0.39969E-19 0.16737E-17 -0.31628E-17 0 0 30 0.68363E-11 -0.12549E-21 0.41720E-10 -0.32895E-16 0 0 31 -0.26744E-17 0.14745E-17 -0.70855E-17 -0.27322E-17 0 0 32 0.32245E-10 0.17899E-17 0.28660E-09 -0.19090E-17 0 0 33 0.00000E+00 0.00000E+00 -0.11630E-16 0.91303E-33 0 0 34 0.22001E-09 -0.19061E-17 0.19168E-08 -0.37663E-17 0 0 35 -0.43686E-17 -0.23648E-17 0.26699E-17 -0.19853E-17 0 0 36 0.13455E-08 0.00000E+00 0.13154E-07 0.00000E+00 0 0 37 -0.45403E-17 0.25700E-17 -0.28347E-17 0.39192E-17 0 0 38 0.74770E-10 0.34909E-17 0.98607E-07 -0.31556E-17 0 0 39 0.00000E+00 0.00000E+00 -0.11630E-16 0.91303E-33 0 0 40 -0.15748E-06 -0.14489E-17 0.87353E-06 0.19553E-17 0 0 41 -0.19661E-17 -0.98939E-18 -0.45619E-18 0.31097E-17 0 0 42 -0.26542E-05 0.12549E-21 0.10150E-04 0.32895E-16 0 0 43 -0.74697E-18 0.55942E-18 0.11924E-16 -0.40766E-18 0 0 44 0.10473E-04 0.92878E-18 0.20022E-03 0.82322E-17 0 0 45 0.00000E+00 0.00000E+00 0.11630E-16 -0.91303E-33 0 0 46 0.11204E-01 -0.87808E-18 0.10612E-01 -0.28668E-17 0 0 47 0.72568E-18 -0.81774E-18 -0.37183E-17 -0.69123E-17 v-mean, v0,u0 ( 1.1011114920385114E-002, -4.0080611195126213E-018) ( 5.0451756311503306E-003, -4.0080611195126213E-018) ( 26.488190960211895 , 0.0000000000000000 ) ( -5.9659392892347837E-003, 0.0000000000000000 ) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -525.475987 SPHERE CHARGE L= 2 : -0.000000 SPHERE CHARGE L= 4 : 0.000423 SPHERE CHARGE L= 4 : 0.000302 SPHERE CHARGE L= 6 : 0.000016 SPHERE CHARGE L= 6 : 0.000114 SPHERE CHARGE TOTAL= -525.475131 PLANE WAVE CONTRIBUTION TOTAL= -0.066819 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -9.171075 -------------------------------------------------------------------------------- TOTAL VALUE = -534.713025 (H) :DEN : DENSITY INTEGRAL = -1069.42604917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 1.1 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 5. PERCENT TIME COULOMB POT INT: 0.0 3. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 11. PERCENT TIME XCPOT SPHERES : 0.6 53. PERCENT TIME XCPOT INTERST : 0.2 22. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.02 0.00 TIME REANALYSE : 0.0 4. PERCENT