HYBRID B3PW91 calculation -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LATTICE = P :POT : POTENTIAL OPTION 6 :LAT : LATTICE CONSTANTS= 11.02239 12.35427 6.04202 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 59 NOT EQUIV ATOM Fe 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 EQUIV ATOM 2 POSITION: 0.500 0.500 0.500 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Sb 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: 0.188 0.355 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.812 0.645 0.000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 3 POSITION: 0.688 0.145 0.500 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 4 POSITION: 0.312 0.855 0.500 -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: 3 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 90 96 48 Factor: 2.00 :FFT local FFT-parameters: 90 96 48 :FFT allocation of cfft,cfft1,ust,fft: 39 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe Z=26.00 LM= 9 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 5.501123631 0.000000000 L= 2 M= 0 SPHERE MM = 0.118047098 0.000000000 L= 2 M= 2 SPHERE MM = 0.016936327 0.002068542 L= 4 M= 0 SPHERE MM = 0.694994107 0.000000000 L= 4 M= 2 SPHERE MM = -0.007588390 0.039130129 L= 4 M= 4 SPHERE MM = -0.066810506 0.170054643 L= 2 M=-2 SPHERE MM = 0.016936327 -0.002068542 L= 4 M=-2 SPHERE MM = -0.007588390 -0.039130129 L= 4 M=-4 SPHERE MM = -0.066810506 -0.170054643 ATOM= 2 Sb Z=51.00 LM= 1 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = 14.386834380 0.000000000 ATOM= 1 Fe Z=26.00 LM= 9 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.757252332 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.000000000 ATOM= 2 Sb Z=51.00 LM= 1 POSITION= 0.188 0.355 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.566889176 0.000000000 ATOM= 1 Fe Z=26.00 LM= 9 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 6.258375964 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.118047098 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.016936327 0.002068542 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.694994107 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = -0.007588390 0.039130129 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.066810506 0.170054643 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.016936327 -0.002068542 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = -0.007588390 -0.039130129 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.066810506 -0.170054643 ATOM= 2 Sb Z=51.00 LM= 1 POSITION= 0.188 0.355 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 14.953723557 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 = 0.00000 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 41 1 3.249532 3.249493 6.499024 atom, in sphere electron numbers: up, down, total 1 0 1.605586 atom, L, SLater integraL F^2L, Ry 1 2 0.717305 atom, L, SLater integraL F^2L, Ry 1 4 0.441181 atom, L, SLater integraL F^2L, Ry 1 6 0.315085 atom, L, SLater integraL F^2L, Ry amass, r0: 121.800003051758 1.124090730276696E-004 nuc: 155 2 0.000000 0.000000 0.000000 atom, in sphere electron numbers: up, down, total XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 533 13 x 41 INDEX V-XC FIT DIFFERENCE 2 -0.46860 -0.46897 0.00037 4 -0.46639 -0.46706 0.00067 6 -0.46456 -0.46549 0.00093 8 -0.46378 -0.46482 0.00105 10 -0.46431 -0.46528 0.00097 12 -0.46598 -0.46670 0.00072 14 -0.46817 -0.46859 0.00042 16 -0.47010 -0.47027 0.00017 18 -0.47105 -0.47110 0.00005 20 -0.47067 -0.47077 0.00010 22 -0.46911 -0.46941 0.00030 24 -0.46694 -0.46753 0.00059 26 -0.46494 -0.46582 0.00088 28 -0.46385 -0.46489 0.00104 30 -0.46406 -0.46506 0.00100 32 -0.46548 -0.46628 0.00079 34 -0.46762 -0.46811 0.00050 36 -0.46968 -0.46991 0.00022 38 -0.47093 -0.47100 0.00007 40 -0.47089 -0.47097 0.00008 42 -0.49044 -0.48939 -0.00105 44 -0.48185 -0.48137 -0.00048 46 -0.47343 -0.47377 0.00034 48 -0.46815 -0.46914 0.00099 50 -0.46769 -0.46874 0.00104 52 -0.47217 -0.47265 0.00047 54 -0.48019 -0.47983 -0.00036 56 -0.48899 -0.48800 -0.00099 58 -0.49525 -0.49400 -0.00126 60 -0.49650 -0.49522 -0.00129 62 -0.49221 -0.49108 -0.00113 64 -0.48411 -0.48346 -0.00065 66 -0.47534 -0.47547 0.00014 68 -0.46906 -0.46993 0.00087 70 -0.46732 -0.46842 0.00109 72 -0.47064 -0.47130 0.00066 74 -0.47799 -0.47783 -0.00015 76 -0.48690 -0.48603 -0.00087 78 -0.49409 -0.49287 -0.00122 80 -0.49673 -0.49543 -0.00129 82 -0.49374 -0.49255 -0.00119 84 -0.50314 -0.50246 -0.00068 86 -0.48922 -0.48892 -0.00030 88 -0.47964 -0.48001 0.00036 90 -0.47627 -0.47693 0.00067 92 -0.47889 -0.47930 0.00041 94 -0.48751 -0.48727 -0.00023 96 -0.50084 -0.50015 -0.00069 98 -0.51416 -0.51370 -0.00046 100 -0.52117 -0.52111 -0.00005 102 -0.51819 -0.51795 -0.00024 104 -0.50671 -0.50606 -0.00065 106 -0.49245 -0.49200 -0.00045 108 -0.48147 -0.48168 0.00021 110 -0.47654 -0.47718 0.00064 112 -0.47767 -0.47820 0.00052 114 -0.48481 -0.48475 -0.00006 116 -0.49726 -0.49663 -0.00063 118 -0.51119 -0.51062 -0.00057 120 -0.52029 -0.52017 -0.00012 122 -0.51988 -0.51974 -0.00014 124 -0.51641 -0.51651 0.00010 126 -0.50092 -0.50071 -0.00021 128 -0.49224 -0.49221 -0.00003 130 -0.49099 -0.49095 -0.00004 132 -0.49161 -0.49153 -0.00008 134 -0.49302 -0.49294 -0.00008 136 -0.50017 -0.49997 -0.00020 138 -0.51443 -0.51446 0.00003 140 -0.52785 -0.52880 0.00096 142 -0.53056 -0.53178 0.00122 144 -0.52029 -0.52062 0.00033 146 -0.50443 -0.50421 -0.00022 148 -0.49355 -0.49349 -0.00006 150 -0.49091 -0.49090 -0.00002 152 -0.49149 -0.49141 -0.00008 154 -0.49235 -0.49228 -0.00007 156 -0.49760 -0.49743 -0.00017 158 -0.51051 -0.51040 -0.00011 160 -0.52519 -0.52591 0.00072 162 -0.53119 -0.53248 0.00129 164 -0.52381 -0.52439 0.00058 166 -0.50031 -0.50018 -0.00014 168 -0.49461 -0.49461 0.00000 170 -0.50194 -0.50170 -0.00024 172 -0.50892 -0.50867 -0.00024 174 -0.50569 -0.50545 -0.00023 176 -0.49838 -0.49831 -0.00007 178 -0.50089 -0.50084 -0.00005 180 -0.51433 -0.51443 0.00010 182 -0.52410 -0.52473 0.00063 184 -0.51905 -0.51930 0.00025 186 -0.50382 -0.50366 -0.00017 188 -0.49456 -0.49457 0.00001 190 -0.49950 -0.49931 -0.00019 192 -0.50799 -0.50774 -0.00026 194 -0.50738 -0.50714 -0.00024 196 -0.49977 -0.49965 -0.00012 198 -0.49891 -0.49889 -0.00003 200 -0.51064 -0.51063 0.00000 202 -0.52285 -0.52340 0.00055 204 -0.52174 -0.52217 0.00043 206 -0.49275 -0.49263 -0.00013 208 -0.48574 -0.48608 0.00034 210 -0.49931 -0.49902 -0.00029 212 -0.51851 -0.51853 0.00002 214 -0.52202 -0.52229 0.00027 216 -0.50707 -0.50682 -0.00025 218 -0.49145 -0.49159 0.00014 220 -0.49355 -0.49356 0.00001 222 -0.50625 -0.50593 -0.00033 224 -0.50902 -0.50865 -0.00038 226 -0.49660 -0.49631 -0.00029 228 -0.48562 -0.48596 0.00034 230 -0.49441 -0.49427 -0.00014 232 -0.51456 -0.51440 -0.00016 234 -0.52317 -0.52351 0.00034 236 -0.51182 -0.51164 -0.00018 238 -0.49410 -0.49411 0.00001 240 -0.49126 -0.49140 0.00014 242 -0.50331 -0.50301 -0.00030 244 -0.50996 -0.50962 -0.00034 246 -0.50050 -0.50011 -0.00039 248 -0.48031 -0.48096 0.00065 250 -0.48798 -0.48808 0.00010 252 -0.51266 -0.51237 -0.00030 254 -0.52829 -0.52899 0.00071 256 -0.51999 -0.52010 0.00011 258 -0.49711 -0.49693 -0.00018 260 -0.48462 -0.48512 0.00049 262 -0.49273 -0.49261 -0.00011 264 -0.50245 -0.50194 -0.00051 266 -0.49652 -0.49608 -0.00044 268 -0.48227 -0.48272 0.00046 270 -0.48368 -0.48409 0.00041 272 -0.50630 -0.50588 -0.00042 274 -0.52644 -0.52697 0.00053 276 -0.52421 -0.52459 0.00039 278 -0.50288 -0.50258 -0.00030 280 -0.48562 -0.48605 0.00043 282 -0.48953 -0.48962 0.00009 284 -0.50117 -0.50070 -0.00047 286 -0.49953 -0.49901 -0.00052 288 -0.49275 -0.49263 -0.00013 290 -0.48574 -0.48608 0.00034 292 -0.49931 -0.49902 -0.00029 294 -0.51851 -0.51853 0.00002 296 -0.52202 -0.52229 0.00027 298 -0.50707 -0.50682 -0.00025 300 -0.49145 -0.49159 0.00014 302 -0.49355 -0.49356 0.00001 304 -0.50625 -0.50593 -0.00033 306 -0.50902 -0.50865 -0.00038 308 -0.49660 -0.49631 -0.00029 310 -0.48562 -0.48596 0.00034 312 -0.49441 -0.49427 -0.00014 314 -0.51456 -0.51440 -0.00016 316 -0.52317 -0.52351 0.00034 318 -0.51182 -0.51164 -0.00018 320 -0.49410 -0.49411 0.00001 322 -0.49126 -0.49140 0.00014 324 -0.50331 -0.50301 -0.00030 326 -0.50996 -0.50962 -0.00034 328 -0.50050 -0.50011 -0.00039 330 -0.50031 -0.50018 -0.00014 332 -0.49461 -0.49461 0.00000 334 -0.50194 -0.50170 -0.00024 336 -0.50892 -0.50867 -0.00024 338 -0.50569 -0.50545 -0.00023 340 -0.49838 -0.49831 -0.00007 342 -0.50089 -0.50084 -0.00005 344 -0.51433 -0.51443 0.00010 346 -0.52410 -0.52473 0.00063 348 -0.51905 -0.51930 0.00025 350 -0.50382 -0.50366 -0.00017 352 -0.49456 -0.49457 0.00001 354 -0.49950 -0.49931 -0.00019 356 -0.50799 -0.50774 -0.00026 358 -0.50738 -0.50714 -0.00024 360 -0.49977 -0.49965 -0.00012 362 -0.49891 -0.49889 -0.00003 364 -0.51064 -0.51063 0.00000 366 -0.52285 -0.52340 0.00055 368 -0.52174 -0.52217 0.00043 370 -0.51641 -0.51651 0.00010 372 -0.50092 -0.50071 -0.00021 374 -0.49224 -0.49221 -0.00003 376 -0.49099 -0.49095 -0.00004 378 -0.49161 -0.49153 -0.00008 380 -0.49302 -0.49294 -0.00008 382 -0.50017 -0.49997 -0.00020 384 -0.51443 -0.51446 0.00003 386 -0.52785 -0.52880 0.00096 388 -0.53056 -0.53178 0.00122 390 -0.52029 -0.52062 0.00033 392 -0.50443 -0.50421 -0.00022 394 -0.49355 -0.49349 -0.00006 396 -0.49091 -0.49090 -0.00002 398 -0.49149 -0.49141 -0.00008 400 -0.49235 -0.49228 -0.00007 402 -0.49760 -0.49743 -0.00017 404 -0.51051 -0.51040 -0.00011 406 -0.52519 -0.52591 0.00072 408 -0.53119 -0.53248 0.00129 410 -0.52381 -0.52439 0.00058 412 -0.50314 -0.50246 -0.00068 414 -0.48922 -0.48892 -0.00030 416 -0.47964 -0.48001 0.00036 418 -0.47627 -0.47693 0.00067 420 -0.47889 -0.47930 0.00041 422 -0.48751 -0.48727 -0.00023 424 -0.50084 -0.50015 -0.00069 426 -0.51416 -0.51370 -0.00046 428 -0.52117 -0.52111 -0.00005 430 -0.51819 -0.51795 -0.00024 432 -0.50671 -0.50606 -0.00065 434 -0.49245 -0.49200 -0.00045 436 -0.48147 -0.48168 0.00021 438 -0.47654 -0.47718 0.00064 440 -0.47767 -0.47820 0.00052 442 -0.48481 -0.48475 -0.00006 444 -0.49726 -0.49663 -0.00063 446 -0.51119 -0.51062 -0.00057 448 -0.52029 -0.52017 -0.00012 450 -0.51988 -0.51974 -0.00014 452 -0.49044 -0.48939 -0.00105 454 -0.48185 -0.48137 -0.00048 456 -0.47343 -0.47377 0.00034 458 -0.46815 -0.46914 0.00099 460 -0.46769 -0.46874 0.00104 462 -0.47217 -0.47265 0.00047 464 -0.48019 -0.47983 -0.00036 466 -0.48899 -0.48800 -0.00099 468 -0.49525 -0.49400 -0.00126 470 -0.49650 -0.49522 -0.00129 472 -0.49221 -0.49108 -0.00113 474 -0.48411 -0.48346 -0.00065 476 -0.47534 -0.47547 0.00014 478 -0.46906 -0.46993 0.00087 480 -0.46732 -0.46842 0.00109 482 -0.47064 -0.47130 0.00066 484 -0.47799 -0.47783 -0.00015 486 -0.48690 -0.48603 -0.00087 488 -0.49409 -0.49287 -0.00122 490 -0.49673 -0.49543 -0.00129 492 -0.49374 -0.49255 -0.00119 494 -0.46860 -0.46897 0.00037 496 -0.46639 -0.46706 0.00067 498 -0.46456 -0.46549 0.00093 500 -0.46378 -0.46482 0.00105 502 -0.46431 -0.46528 0.00097 504 -0.46598 -0.46670 0.00072 506 -0.46817 -0.46859 0.00042 508 -0.47010 -0.47027 0.00017 510 -0.47105 -0.47110 0.00005 512 -0.47067 -0.47077 0.00010 514 -0.46911 -0.46941 0.00030 516 -0.46694 -0.46753 0.00059 518 -0.46494 -0.46582 0.00088 520 -0.46385 -0.46489 0.00104 522 -0.46406 -0.46506 0.00100 524 -0.46548 -0.46628 0.00079 526 -0.46762 -0.46811 0.00050 528 -0.46968 -0.46991 0.00022 530 -0.47093 -0.47100 0.00007 532 -0.47089 -0.47097 0.00008 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.46476E-03 ATOM 1 LARGEST SIGMA AT R(642)= 0.364 and MAX DIFF: 0.90376E-02 0.36654E-01 INDEX V-XC FIT DIFFERENCE 2 -0.46859 -0.46896 0.00037 4 -0.46639 -0.46706 0.00067 6 -0.46456 -0.46549 0.00093 8 -0.46377 -0.46482 0.00105 10 -0.46431 -0.46527 0.00097 12 -0.46598 -0.46670 0.00072 14 -0.46817 -0.46859 0.00042 16 -0.47009 -0.47026 0.00017 18 -0.47104 -0.47110 0.00005 20 -0.47067 -0.47077 0.00010 22 -0.46911 -0.46941 0.00030 24 -0.46693 -0.46753 0.00059 26 -0.46494 -0.46581 0.00088 28 -0.46385 -0.46488 0.00104 30 -0.46405 -0.46506 0.00100 32 -0.46548 -0.46627 0.00079 34 -0.46761 -0.46811 0.00050 36 -0.46968 -0.46990 0.00022 38 -0.47092 -0.47099 0.00007 40 -0.47089 -0.47096 0.00008 42 -0.49043 -0.48939 -0.00105 44 -0.48184 -0.48136 -0.00048 46 -0.47342 -0.47377 0.00034 48 -0.46815 -0.46914 0.00099 50 -0.46769 -0.46874 0.00104 52 -0.47218 -0.47265 0.00047 54 -0.48019 -0.47983 -0.00036 56 -0.48899 -0.48800 -0.00099 58 -0.49525 -0.49400 -0.00126 60 -0.49650 -0.49521 -0.00129 62 -0.49221 -0.49108 -0.00113 64 -0.48411 -0.48345 -0.00065 66 -0.47533 -0.47547 0.00014 68 -0.46906 -0.46993 0.00087 70 -0.46732 -0.46842 0.00109 72 -0.47064 -0.47130 0.00066 74 -0.47799 -0.47783 -0.00015 76 -0.48690 -0.48603 -0.00087 78 -0.49409 -0.49287 -0.00122 80 -0.49672 -0.49543 -0.00129 82 -0.49374 -0.49255 -0.00119 84 -0.50314 -0.50246 -0.00068 86 -0.48922 -0.48892 -0.00030 88 -0.47964 -0.48001 0.00036 90 -0.47627 -0.47693 0.00067 92 -0.47889 -0.47930 0.00041 94 -0.48751 -0.48728 -0.00023 96 -0.50084 -0.50015 -0.00069 98 -0.51416 -0.51371 -0.00046 100 -0.52117 -0.52111 -0.00005 102 -0.51819 -0.51794 -0.00024 104 -0.50671 -0.50605 -0.00065 106 -0.49245 -0.49200 -0.00045 108 -0.48147 -0.48168 0.00021 110 -0.47654 -0.47718 0.00064 112 -0.47768 -0.47820 0.00052 114 -0.48481 -0.48475 -0.00006 116 -0.49727 -0.49664 -0.00063 118 -0.51119 -0.51062 -0.00057 120 -0.52029 -0.52017 -0.00012 122 -0.51988 -0.51974 -0.00014 124 -0.51641 -0.51651 0.00010 126 -0.50092 -0.50071 -0.00021 128 -0.49224 -0.49221 -0.00003 130 -0.49099 -0.49095 -0.00004 132 -0.49161 -0.49153 -0.00008 134 -0.49302 -0.49294 -0.00008 136 -0.50017 -0.49997 -0.00020 138 -0.51443 -0.51446 0.00003 140 -0.52785 -0.52880 0.00096 142 -0.53056 -0.53178 0.00122 144 -0.52029 -0.52062 0.00033 146 -0.50443 -0.50421 -0.00022 148 -0.49355 -0.49349 -0.00006 150 -0.49091 -0.49090 -0.00002 152 -0.49149 -0.49141 -0.00008 154 -0.49235 -0.49228 -0.00007 156 -0.49760 -0.49743 -0.00017 158 -0.51051 -0.51041 -0.00011 160 -0.52519 -0.52591 0.00072 162 -0.53119 -0.53249 0.00129 164 -0.52381 -0.52439 0.00058 166 -0.50032 -0.50018 -0.00013 168 -0.49462 -0.49462 0.00000 170 -0.50194 -0.50170 -0.00024 172 -0.50892 -0.50867 -0.00024 174 -0.50568 -0.50545 -0.00023 176 -0.49838 -0.49831 -0.00007 178 -0.50089 -0.50083 -0.00005 180 -0.51433 -0.51443 0.00010 182 -0.52410 -0.52474 0.00063 184 -0.51905 -0.51931 0.00025 186 -0.50383 -0.50366 -0.00017 188 -0.49457 -0.49458 0.00001 190 -0.49950 -0.49932 -0.00019 192 -0.50799 -0.50774 -0.00026 194 -0.50738 -0.50714 -0.00024 196 -0.49976 -0.49964 -0.00012 198 -0.49891 -0.49888 -0.00003 200 -0.51064 -0.51063 0.00000 202 -0.52285 -0.52340 0.00055 204 -0.52174 -0.52217 0.00043 206 -0.49277 -0.49264 -0.00013 208 -0.48575 -0.48609 0.00034 210 -0.49932 -0.49903 -0.00029 212 -0.51851 -0.51854 0.00003 214 -0.52201 -0.52228 0.00027 216 -0.50706 -0.50681 -0.00025 218 -0.49144 -0.49158 0.00014 220 -0.49354 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-0.00017 352 -0.49457 -0.49458 0.00001 354 -0.49950 -0.49932 -0.00019 356 -0.50799 -0.50774 -0.00026 358 -0.50738 -0.50714 -0.00024 360 -0.49976 -0.49964 -0.00012 362 -0.49891 -0.49888 -0.00003 364 -0.51064 -0.51063 0.00000 366 -0.52285 -0.52340 0.00055 368 -0.52174 -0.52217 0.00043 370 -0.51641 -0.51651 0.00010 372 -0.50092 -0.50071 -0.00021 374 -0.49224 -0.49221 -0.00003 376 -0.49099 -0.49095 -0.00004 378 -0.49161 -0.49153 -0.00008 380 -0.49302 -0.49294 -0.00008 382 -0.50017 -0.49997 -0.00020 384 -0.51443 -0.51446 0.00003 386 -0.52785 -0.52880 0.00096 388 -0.53056 -0.53178 0.00122 390 -0.52029 -0.52062 0.00033 392 -0.50443 -0.50421 -0.00022 394 -0.49355 -0.49349 -0.00006 396 -0.49091 -0.49090 -0.00002 398 -0.49149 -0.49141 -0.00008 400 -0.49235 -0.49228 -0.00007 402 -0.49760 -0.49743 -0.00017 404 -0.51051 -0.51041 -0.00011 406 -0.52519 -0.52591 0.00072 408 -0.53119 -0.53249 0.00129 410 -0.52381 -0.52439 0.00058 412 -0.50314 -0.50246 -0.00068 414 -0.48922 -0.48892 -0.00030 416 -0.47964 -0.48001 0.00036 418 -0.47627 -0.47693 0.00067 420 -0.47889 -0.47930 0.00041 422 -0.48751 -0.48728 -0.00023 424 -0.50084 -0.50015 -0.00069 426 -0.51416 -0.51371 -0.00046 428 -0.52117 -0.52111 -0.00005 430 -0.51819 -0.51794 -0.00024 432 -0.50671 -0.50605 -0.00065 434 -0.49245 -0.49200 -0.00045 436 -0.48147 -0.48168 0.00021 438 -0.47654 -0.47718 0.00064 440 -0.47768 -0.47820 0.00052 442 -0.48481 -0.48475 -0.00006 444 -0.49727 -0.49664 -0.00063 446 -0.51119 -0.51062 -0.00057 448 -0.52029 -0.52017 -0.00012 450 -0.51988 -0.51974 -0.00014 452 -0.49043 -0.48939 -0.00105 454 -0.48184 -0.48136 -0.00048 456 -0.47342 -0.47377 0.00034 458 -0.46815 -0.46914 0.00099 460 -0.46769 -0.46874 0.00104 462 -0.47218 -0.47265 0.00047 464 -0.48019 -0.47983 -0.00036 466 -0.48899 -0.48800 -0.00099 468 -0.49525 -0.49400 -0.00126 470 -0.49650 -0.49521 -0.00129 472 -0.49221 -0.49108 -0.00113 474 -0.48411 -0.48345 -0.00065 476 -0.47533 -0.47547 0.00014 478 -0.46906 -0.46993 0.00087 480 -0.46732 -0.46842 0.00109 482 -0.47064 -0.47130 0.00066 484 -0.47799 -0.47783 -0.00015 486 -0.48690 -0.48603 -0.00087 488 -0.49409 -0.49287 -0.00122 490 -0.49672 -0.49543 -0.00129 492 -0.49374 -0.49255 -0.00119 494 -0.46859 -0.46896 0.00037 496 -0.46639 -0.46706 0.00067 498 -0.46456 -0.46549 0.00093 500 -0.46377 -0.46482 0.00105 502 -0.46431 -0.46527 0.00097 504 -0.46598 -0.46670 0.00072 506 -0.46817 -0.46859 0.00042 508 -0.47009 -0.47026 0.00017 510 -0.47104 -0.47110 0.00005 512 -0.47067 -0.47077 0.00010 514 -0.46911 -0.46941 0.00030 516 -0.46693 -0.46753 0.00059 518 -0.46494 -0.46581 0.00088 520 -0.46385 -0.46488 0.00104 522 -0.46405 -0.46506 0.00100 524 -0.46548 -0.46627 0.00079 526 -0.46761 -0.46811 0.00050 528 -0.46968 -0.46990 0.00022 530 -0.47092 -0.47099 0.00007 532 -0.47089 -0.47096 0.00008 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.46476E-03 ATOM 1 LARGEST SIGMA AT R(642)= 0.364 and MAX DIFF: 0.90397E-02 0.36664E-01 1 1 0 0 -3.611740 -4.815653 atom, lm1, l, m, fexck, fvxck 1 2 2 0 0.054035 0.072047 atom, lm1, l, m, fexck, fvxck 1 3 2 2 0.013638 0.018184 atom, lm1, l, m, fexck, fvxck 1 4 -2 2 -0.006620 -0.008827 atom, lm1, l, m, fexck, fvxck 1 5 4 0 0.146014 0.194685 atom, lm1, l, m, fexck, fvxck 1 6 4 2 0.039603 0.052803 atom, lm1, l, m, fexck, fvxck 1 7 -4 2 -0.069588 -0.092784 atom, lm1, l, m, fexck, fvxck 1 8 4 4 -0.041226 -0.054968 atom, lm1, l, m, fexck, fvxck 1 9 -4 4 -0.112085 -0.149446 atom, lm1, l, m, fexck, fvxck 1 -3.345055 -4.460073 atom, integral of Exc, integral of Vxc 1 1 0 0 -3.611718 -4.815624 atom, lm1, l, m, fexck, fvxck 1 2 2 0 0.054058 0.072077 atom, lm1, l, m, fexck, fvxck 1 3 2 2 0.013530 0.018040 atom, lm1, l, m, fexck, fvxck 1 4 -2 2 -0.006674 -0.008899 atom, lm1, l, m, fexck, fvxck 1 5 4 0 0.146026 0.194701 atom, lm1, l, m, fexck, fvxck 1 6 4 2 0.039705 0.052940 atom, lm1, l, m, fexck, fvxck 1 7 -4 2 -0.069539 -0.092719 atom, lm1, l, m, fexck, fvxck 1 8 4 4 -0.041238 -0.054984 atom, lm1, l, m, fexck, fvxck 1 9 -4 4 -0.112094 -0.149459 atom, lm1, l, m, fexck, fvxck 1 -3.345000 -4.460000 atom, integral of Exc, integral of Vxc =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 0.5 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 7. PERCENT TIME COULOMB POT INT: 0.0 0. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.2 42. PERCENT TIME XCPOT SPHERES : 0.2 51. PERCENT