-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 14 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: 0.250 0.750 0.000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.750 0.250 0.000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Se 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 0.267 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.733 -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 80 2.00000000000000 allocation of cfft,cfft1,ust,fft: 27 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= 0.250 0.750 0.000 L= 0 M= 0 SPHERE MM = 0.269455147 0.000000000 L= 2 M= 0 SPHERE MM = 0.057636695 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.695628959 L= 4 M= 0 SPHERE MM = 0.378441050 0.000000000 L= 4 M= 4 SPHERE MM = 0.025855778 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.267520330 L= 6 M= 0 SPHERE MM = -0.155807476 0.000000000 L= 6 M= 4 SPHERE MM = 1.019250321 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.695628959 L= 4 M=-4 SPHERE MM = 0.025855778 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.267520330 L= 6 M=-4 SPHERE MM = 1.019250321 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.664021332 0.000000000 L= 1 M= 0 SPHERE MM = 0.068648672 0.000000000 L= 2 M= 0 SPHERE MM = -0.026672018 0.000000000 L= 3 M= 0 SPHERE MM = -0.179369639 0.000000000 L= 4 M= 0 SPHERE MM = 0.141539415 0.000000000 L= 4 M= 4 SPHERE MM = -0.062605455 0.000000000 L= 5 M= 0 SPHERE MM = -0.033995405 0.000000000 L= 5 M= 4 SPHERE MM = 0.074821274 0.000000000 L= 6 M= 0 SPHERE MM = -0.029220766 0.000000000 L= 6 M= 4 SPHERE MM = -0.051413475 0.000000000 L= 4 M=-4 SPHERE MM = -0.062605455 0.000000000 L= 5 M=-4 SPHERE MM = 0.074821274 0.000000000 L= 6 M=-4 SPHERE MM = -0.051413475 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.735709967 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.067705645 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.685740614 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.439256836 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.025802123 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.254495960 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.153289623 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.006216086 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.685740614 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.025802123 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.254495960 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -1.006216086 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.250 0.250 0.267 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.294208670 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.058890842 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.026692734 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.181598792 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.140065854 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.061785998 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.033189621 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.072893136 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.028832552 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.051032924 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.061785998 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.072893136 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.051032924 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.005165114 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.010068950 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009888345 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.060815786 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000053655 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.013024370 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.002517853 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.013034235 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009888345 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000053655 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.013024370 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.013034235 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.250 0.250 0.267 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.958230003 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.009757830 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000020717 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002229154 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001473561 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000819457 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000805783 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.001928138 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000388214 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000380551 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000819457 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.001928138 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000380551 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 =28.54923 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.41301 *10**21 V / m**2 V20 TOT/SRF= 0.35768 -0.05129 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 -0.20650 0.00000 0.00000 -0.20650 0.00000 0.00000 0.00000 -0.20650 0.00000 0.00000 -0.20650 0.00000 0.00000 0.00000 0.41301 0.00000 0.00000 0.41301 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: 79.0000000000000 9.730338836367331E-005 nuc: 1 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.09544 *10**21 V / m**2 V20 TOT/SRF= -3.54676 0.01023 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 2.04772 0.00000 0.00000 2.04772 0.00000 0.00000 0.00000 2.04772 0.00000 0.00000 2.04772 0.00000 0.00000 0.00000 -4.09544 0.00000 0.00000 -4.09544 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 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71616 -0.70912 -0.00704 4 -0.70225 -0.69872 -0.00353 6 -0.67973 -0.68267 0.00295 8 -0.65851 -0.66817 0.00965 10 -0.64863 -0.66152 0.01289 12 -0.65468 -0.66558 0.01090 14 -0.67386 -0.67862 0.00476 16 -0.69710 -0.69497 -0.00212 18 -0.71387 -0.70738 -0.00649 20 -0.71755 -0.71019 -0.00736 22 -0.70683 -0.70210 -0.00473 24 -0.68568 -0.68683 0.00116 26 -0.66308 -0.67126 0.00818 28 -0.64967 -0.66221 0.01255 30 -0.65170 -0.66358 0.01188 32 -0.66825 -0.67478 0.00652 34 -0.69152 -0.69097 -0.00055 36 -0.71074 -0.70502 -0.00572 38 -0.84452 -0.83742 -0.00710 40 -0.82288 -0.81306 -0.00982 42 -0.76386 -0.75246 -0.01140 44 -0.68518 -0.68490 -0.00027 46 -0.62825 -0.63970 0.01145 48 -0.62170 -0.63427 0.01257 50 -0.66702 -0.67057 0.00355 52 -0.74487 -0.73495 -0.00992 54 -0.81118 -0.80033 -0.01085 56 -0.84313 -0.83583 -0.00730 58 -0.83220 -0.82344 -0.00877 60 -0.78144 -0.76954 -0.01191 62 -0.70479 -0.70069 -0.00410 64 -0.63810 -0.64769 0.00959 66 -0.61843 -0.63152 0.01309 68 -0.65113 -0.65806 0.00693 70 -0.72496 -0.71753 -0.00743 72 -0.79730 -0.78566 -0.01164 74 -0.83900 -0.83111 -0.00789 76 -0.91997 -0.92941 0.00944 78 -0.85273 -0.85355 0.00082 80 -0.74457 -0.74230 -0.00227 82 -0.64449 -0.64790 0.00341 84 -0.61080 -0.60668 -0.00412 86 -0.62983 -0.63173 0.00190 88 -0.71551 -0.71530 -0.00021 90 -0.82835 -0.82695 -0.00140 92 -0.90868 -0.91651 0.00783 94 -0.92690 -0.93735 0.01045 96 -0.87458 -0.87789 0.00331 98 -0.77371 -0.77045 -0.00326 100 -0.66405 -0.66753 0.00347 102 -0.61365 -0.61092 -0.00273 104 -0.61977 -0.61932 -0.00045 106 -0.68812 -0.69017 0.00205 108 -0.80186 -0.79895 -0.00290 110 -0.89340 -0.89913 0.00573 112 -0.93748 -0.94029 0.00281 114 -0.90002 -0.90271 0.00269 116 -0.80807 -0.80805 -0.00003 118 -0.69843 -0.70033 0.00190 120 -0.63483 -0.62681 -0.00801 122 -0.62919 -0.61789 -0.01129 124 -0.67603 -0.67715 0.00113 126 -0.78048 -0.78036 -0.00011 128 -0.88070 -0.88296 0.00225 130 -0.93501 -0.93784 0.00283 132 -0.91589 -0.91875 0.00286 134 -0.83424 -0.83490 0.00066 136 -0.72426 -0.72573 0.00147 138 -0.64422 -0.63990 -0.00431 140 -0.62662 -0.61338 -0.01324 142 -0.65788 -0.65683 -0.00105 144 -0.75213 -0.75266 0.00053 146 -0.85859 -0.86012 0.00153 148 -0.92772 -0.93059 0.00287 150 -0.85920 -0.85215 -0.00705 152 -0.82585 -0.82369 -0.00217 154 -0.76538 -0.76557 0.00019 156 -0.69413 -0.69776 0.00363 158 -0.65411 -0.66175 0.00763 160 -0.67908 -0.68413 0.00505 162 -0.74742 -0.74808 0.00066 164 -0.81308 -0.81167 -0.00140 166 -0.85365 -0.84788 -0.00577 168 -0.86262 -0.85466 -0.00796 170 -0.83688 -0.83372 -0.00316 172 -0.78257 -0.78231 -0.00027 174 -0.71114 -0.71345 0.00232 176 -0.65846 -0.66565 0.00719 178 -0.66694 -0.67324 0.00631 180 -0.72915 -0.73048 0.00132 182 -0.79859 -0.79780 -0.00078 184 -0.84617 -0.84177 -0.00440 186 -0.74537 -0.74778 0.00241 188 -0.76070 -0.76111 0.00041 190 -0.78042 -0.78005 -0.00037 192 -0.77512 -0.77471 -0.00042 194 -0.75210 -0.75351 0.00141 196 -0.74791 -0.74992 0.00201 198 -0.76987 -0.76961 -0.00026 200 -0.78181 -0.78149 -0.00032 202 -0.76690 -0.76681 -0.00009 204 -0.74651 -0.74874 0.00223 206 -0.75474 -0.75581 0.00107 208 -0.77728 -0.77686 -0.00043 210 -0.77906 -0.77866 -0.00041 212 -0.75764 -0.75837 0.00073 214 -0.74566 -0.74802 0.00236 216 -0.76382 -0.76395 0.00013 218 -0.78135 -0.78101 -0.00034 220 -0.77263 -0.77227 -0.00037 222 -0.74979 -0.75153 0.00173 224 -0.66220 -0.66900 0.00680 226 -0.72007 -0.72185 0.00177 228 -0.79075 -0.79024 -0.00051 230 -0.84175 -0.83799 -0.00375 232 -0.86349 -0.85528 -0.00820 234 -0.85014 -0.84506 -0.00508 236 -0.80604 -0.80496 -0.00108 238 -0.73829 -0.73925 0.00096 240 -0.67259 -0.67831 0.00572 242 -0.65575 -0.66322 0.00747 244 -0.70245 -0.70539 0.00294 246 -0.77410 -0.77406 -0.00003 248 -0.83159 -0.82895 -0.00263 250 -0.86119 -0.85362 -0.00757 252 -0.85668 -0.85024 -0.00644 254 -0.81968 -0.81792 -0.00176 256 -0.75647 -0.75688 0.00041 258 -0.68630 -0.69064 0.00434 260 -0.62631 -0.61281 -0.01350 262 -0.65049 -0.64791 -0.00258 264 -0.73804 -0.73905 0.00101 266 -0.84667 -0.84776 0.00110 268 -0.92234 -0.92522 0.00288 270 -0.93195 -0.93481 0.00285 272 -0.86996 -0.87189 0.00193 274 -0.76634 -0.76647 0.00013 276 -0.66640 -0.66660 0.00020 278 -0.62756 -0.61508 -0.01248 280 -0.63901 -0.63286 -0.00616 282 -0.71099 -0.71279 0.00180 284 -0.82136 -0.82163 0.00026 286 -0.90843 -0.91123 0.00280 288 -0.93686 -0.93968 0.00282 290 -0.89075 -0.89326 0.00251 292 -0.79442 -0.79426 -0.00016 294 -0.68673 -0.68842 0.00169 296 -0.63158 -0.62181 -0.00976 298 -0.61626 -0.61461 -0.00165 300 -0.67558 -0.67850 0.00292 302 -0.78796 -0.78471 -0.00325 304 -0.88440 -0.88895 0.00455 306 -0.92865 -0.93936 0.01071 308 -0.90151 -0.90835 0.00683 310 -0.81534 -0.81307 -0.00227 312 -0.70150 -0.70246 0.00096 314 -0.62426 -0.62503 0.00077 316 -0.61185 -0.60827 -0.00357 318 -0.65366 -0.65731 0.00364 320 -0.75921 -0.75628 -0.00293 322 -0.86400 -0.86606 0.00206 324 -0.92400 -0.93402 0.01003 326 -0.91485 -0.92356 0.00870 328 -0.84083 -0.84048 -0.00035 330 -0.72994 -0.72861 -0.00133 332 -0.63655 -0.63936 0.00281 334 -0.61802 -0.63118 0.01315 336 -0.64423 -0.65259 0.00836 338 -0.71486 -0.70901 -0.00585 340 -0.78961 -0.77775 -0.01185 342 -0.83593 -0.82763 -0.00830 344 -0.84141 -0.83385 -0.00755 346 -0.80450 -0.79321 -0.01129 348 -0.73500 -0.72620 -0.00880 350 -0.65875 -0.66407 0.00532 352 -0.61965 -0.63255 0.01290 354 -0.63277 -0.64338 0.01062 356 -0.69486 -0.69264 -0.00222 358 -0.77285 -0.76109 -0.01176 360 -0.82785 -0.81857 -0.00928 362 -0.84417 -0.83702 -0.00715 364 -0.81731 -0.80696 -0.01035 366 -0.75451 -0.74373 -0.01078 368 -0.67586 -0.67753 0.00167 370 -0.62456 -0.63665 0.01209 372 -0.65056 -0.66281 0.01225 374 -0.66560 -0.67297 0.00737 376 -0.68862 -0.68891 0.00029 378 -0.70887 -0.70362 -0.00525 380 -0.71790 -0.71045 -0.00745 382 -0.71240 -0.70627 -0.00613 384 -0.69435 -0.69300 -0.00136 386 -0.67101 -0.67666 0.00565 388 -0.65308 -0.66450 0.01143 390 -0.64902 -0.66178 0.01276 392 -0.66071 -0.66965 0.00894 394 -0.68270 -0.68475 0.00205 396 -0.70462 -0.70046 -0.00416 398 -0.71697 -0.70974 -0.00723 400 -0.71512 -0.70833 -0.00679 402 -0.69973 -0.69689 -0.00285 404 -0.67677 -0.68063 0.00385 406 -0.65649 -0.66681 0.01031 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.55021E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.380 and MAX DIFF: 0.55021E-02 0.13499E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.90166 -0.90182 0.00016 4 -0.90152 -0.90172 0.00020 6 -0.90146 -0.90168 0.00022 8 -0.90158 -0.90176 0.00018 10 -0.90168 -0.90183 0.00015 12 -0.90161 -0.90178 0.00017 14 -0.90147 -0.90169 0.00021 16 -0.90149 -0.90170 0.00021 18 -0.90163 -0.90180 0.00017 20 -0.90168 -0.90183 0.00015 22 -0.90156 -0.90174 0.00019 24 -0.90146 -0.90167 0.00022 26 -0.90154 -0.90173 0.00019 28 -0.90167 -0.90182 0.00015 30 -0.90165 -0.90181 0.00016 32 -0.90150 -0.90171 0.00020 34 -0.90147 -0.90168 0.00021 36 -0.90160 -0.90177 0.00018 38 -0.93093 -0.93023 -0.00069 40 -0.92910 -0.92884 -0.00026 42 -0.92650 -0.92685 0.00034 44 -0.92724 -0.92741 0.00017 46 -0.93014 -0.92963 -0.00051 48 -0.93063 -0.93001 -0.00063 50 -0.92793 -0.92794 0.00001 52 -0.92631 -0.92670 0.00039 54 -0.92832 -0.92824 -0.00008 56 -0.93080 -0.93013 -0.00066 58 -0.92983 -0.92939 -0.00044 60 -0.92694 -0.92718 0.00024 62 -0.92670 -0.92700 0.00030 64 -0.92948 -0.92912 -0.00035 66 -0.93090 -0.93021 -0.00069 68 -0.92871 -0.92854 -0.00017 70 -0.92637 -0.92675 0.00038 72 -0.92757 -0.92767 0.00009 74 -0.93041 -0.92984 -0.00057 76 -0.95624 -0.95541 -0.00084 78 -0.94647 -0.94698 0.00051 80 -0.94239 -0.94343 0.00104 82 -0.95037 -0.95036 -0.00002 84 -0.95790 -0.95683 -0.00107 86 -0.95300 -0.95263 -0.00038 88 -0.94348 -0.94438 0.00090 90 -0.94432 -0.94511 0.00079 92 -0.95421 -0.95366 -0.00055 94 -0.95756 -0.95654 -0.00102 96 -0.94903 -0.94920 0.00017 98 -0.94216 -0.94323 0.00107 100 -0.94771 -0.94806 0.00035 102 -0.95700 -0.95606 -0.00094 104 -0.95530 -0.95460 -0.00070 106 -0.94532 -0.94599 0.00066 108 -0.94283 -0.94382 0.00099 110 -0.95171 -0.95151 -0.00020 112 -0.95872 -0.95852 -0.00020 114 -0.94878 -0.94892 0.00014 116 -0.93508 -0.93529 0.00021 118 -0.93889 -0.93913 0.00025 120 -0.95442 -0.95439 -0.00003 122 -0.95711 -0.95697 -0.00013 124 -0.94256 -0.94280 0.00024 126 -0.93406 -0.93425 0.00019 128 -0.94460 -0.94482 0.00022 130 -0.95799 -0.95782 -0.00017 132 -0.95270 -0.95273 0.00003 134 -0.93735 -0.93759 0.00024 136 -0.93607 -0.93629 0.00022 138 -0.95080 -0.95089 0.00009 140 -0.95854 -0.95834 -0.00019 142 -0.94669 -0.94688 0.00019 144 -0.93440 -0.93460 0.00020 146 -0.94064 -0.94089 0.00025 148 -0.95590 -0.95582 -0.00008 150 -0.92714 -0.92774 0.00060 152 -0.91277 -0.91234 -0.00043 154 -0.90685 -0.90585 -0.00100 156 -0.91847 -0.91852 0.00004 158 -0.92962 -0.93034 0.00072 160 -0.92234 -0.92266 0.00032 162 -0.90844 -0.90760 -0.00084 164 -0.90965 -0.90893 -0.00072 166 -0.92413 -0.92456 0.00043 168 -0.92911 -0.92980 0.00070 170 -0.91650 -0.91639 -0.00011 172 -0.90652 -0.90549 -0.00103 174 -0.91458 -0.91431 -0.00027 176 -0.92827 -0.92893 0.00066 178 -0.92574 -0.92627 0.00052 180 -0.91111 -0.91053 -0.00058 182 -0.90749 -0.90656 -0.00093 184 -0.92044 -0.92063 0.00019 186 -0.89105 -0.89081 -0.00024 188 -0.88439 -0.88428 -0.00011 190 -0.87485 -0.87500 0.00015 192 -0.87756 -0.87762 0.00006 194 -0.88819 -0.88800 -0.00019 196 -0.88998 -0.88976 -0.00022 198 -0.88013 -0.88011 -0.00001 200 -0.87412 -0.87429 0.00018 202 -0.88153 -0.88149 -0.00005 204 -0.89057 -0.89034 -0.00023 206 -0.88704 -0.88687 -0.00017 208 -0.87647 -0.87656 0.00010 210 -0.87556 -0.87568 0.00013 212 -0.88576 -0.88562 -0.00014 214 -0.89093 -0.89069 -0.00024 216 -0.88297 -0.88289 -0.00008 218 -0.87436 -0.87453 0.00017 220 -0.87879 -0.87881 0.00003 222 -0.88918 -0.88897 -0.00021 224 -0.86160 -0.86127 -0.00033 226 -0.85595 -0.85640 0.00045 228 -0.85355 -0.85435 0.00080 230 -0.85822 -0.85835 0.00013 232 -0.86255 -0.86209 -0.00046 234 -0.85974 -0.85966 -0.00008 236 -0.85420 -0.85490 0.00070 238 -0.85469 -0.85532 0.00063 240 -0.86044 -0.86026 -0.00018 242 -0.86235 -0.86192 -0.00043 244 -0.85744 -0.85768 0.00024 246 -0.85342 -0.85423 0.00082 248 -0.85668 -0.85702 0.00035 250 -0.86204 -0.86164 -0.00039 252 -0.86106 -0.86080 -0.00026 254 -0.85528 -0.85583 0.00055 256 -0.85381 -0.85457 0.00076 258 -0.85900 -0.85902 0.00002 260 -0.85313 -0.85333 0.00020 262 -0.85191 -0.85183 -0.00008 264 -0.85015 -0.84969 -0.00046 266 -0.85065 -0.85029 -0.00035 268 -0.85261 -0.85269 0.00008 270 -0.85294 -0.85309 0.00015 272 -0.85112 -0.85087 -0.00025 274 -0.85001 -0.84952 -0.00049 276 -0.85138 -0.85118 -0.00020 278 -0.85305 -0.85323 0.00018 280 -0.85240 -0.85243 0.00003 282 -0.85045 -0.85005 -0.00040 284 -0.85028 -0.84984 -0.00043 286 -0.85216 -0.85214 -0.00002 288 -0.85311 -0.85331 0.00020 290 -0.85165 -0.85151 -0.00014 292 -0.85006 -0.84958 -0.00048 294 -0.85087 -0.85057 -0.00031 296 -0.85279 -0.85291 0.00012 298 -0.85731 -0.85787 0.00056 300 -0.85701 -0.85668 -0.00034 302 -0.85687 -0.85617 -0.00070 304 -0.85714 -0.85716 0.00002 306 -0.85735 -0.85807 0.00072 308 -0.85722 -0.85748 0.00026 310 -0.85691 -0.85631 -0.00060 312 -0.85694 -0.85641 -0.00053 314 -0.85725 -0.85763 0.00037 316 -0.85734 -0.85803 0.00069 318 -0.85709 -0.85699 -0.00010 320 -0.85686 -0.85614 -0.00072 322 -0.85705 -0.85683 -0.00022 324 -0.85733 -0.85797 0.00064 326 -0.85728 -0.85776 0.00048 328 -0.85697 -0.85653 -0.00044 330 -0.85689 -0.85623 -0.00066 332 -0.85718 -0.85732 0.00014 334 -0.86603 -0.86650 0.00047 336 -0.86604 -0.86628 0.00024 338 -0.86606 -0.86596 -0.00010 340 -0.86606 -0.86605 0.00000 342 -0.86603 -0.86640 0.00037 344 -0.86603 -0.86646 0.00044 346 -0.86605 -0.86614 0.00009 348 -0.86606 -0.86594 -0.00012 350 -0.86605 -0.86618 0.00014 352 -0.86603 -0.86648 0.00046 354 -0.86604 -0.86637 0.00033 356 -0.86606 -0.86602 -0.00004 358 -0.86606 -0.86599 -0.00007 360 -0.86604 -0.86632 0.00028 362 -0.86603 -0.86650 0.00047 364 -0.86605 -0.86623 0.00019 366 -0.86606 -0.86595 -0.00011 368 -0.86605 -0.86609 0.00004 370 -0.86603 -0.86644 0.00041 372 -0.87274 -0.87254 -0.00020 374 -0.87274 -0.87252 -0.00022 376 -0.87275 -0.87251 -0.00023 378 -0.87274 -0.87253 -0.00021 380 -0.87274 -0.87254 -0.00020 382 -0.87274 -0.87253 -0.00021 384 -0.87275 -0.87252 -0.00023 386 -0.87274 -0.87252 -0.00023 388 -0.87274 -0.87254 -0.00020 390 -0.87274 -0.87254 -0.00020 392 -0.87274 -0.87253 -0.00022 394 -0.87275 -0.87251 -0.00023 396 -0.87274 -0.87252 -0.00022 398 -0.87274 -0.87254 -0.00020 400 -0.87274 -0.87254 -0.00020 402 -0.87274 -0.87252 -0.00022 404 -0.87275 -0.87252 -0.00023 406 -0.87274 -0.87253 -0.00021 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.44409E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.110 and MAX DIFF: 0.44409E-03 0.10895E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.69294E+00 0.00000E+00 -0.69294E+00 0.00000E+00 0 0 1 -0.74358E-01 0.80331E-16 -0.74358E-01 0.80331E-16 0 0 2 0.27275E-01 -0.54524E-16 0.27275E-01 -0.54524E-16 0 0 3 -0.10333E-02 -0.79541E-16 -0.10333E-02 -0.79541E-16 0 0 4 0.56196E-02 0.52057E-16 0.56196E-02 0.52057E-16 0 0 5 0.17961E-02 0.41399E-16 0.17961E-02 0.41399E-16 0 0 6 0.64445E-03 0.25517E-16 0.64445E-03 0.25517E-16 0 0 7 0.80646E-03 -0.65997E-17 0.80646E-03 -0.65997E-17 0 0 8 0.67103E-03 -0.45260E-16 0.67103E-03 -0.45260E-16 0 0 9 0.41687E-03 0.59101E-16 0.41687E-03 0.59101E-16 0 0 10 0.42213E-03 0.42682E-17 0.42213E-03 0.42682E-17 0 0 11 0.10721E-03 0.23635E-16 0.10721E-03 0.23635E-16 0 0 12 0.87415E-05 -0.68291E-16 0.87415E-05 -0.68291E-16 0 0 13 0.74983E-04 -0.43151E-16 0.74983E-04 -0.43151E-16 0 0 14 -0.30991E-04 0.57041E-16 -0.30991E-04 0.57041E-16 0 0 15 0.83743E-05 0.22106E-16 0.83743E-05 0.22106E-16 0 0 16 0.39525E-04 0.29699E-16 0.39525E-04 0.29699E-16 0 0 17 0.49534E-06 -0.41713E-16 0.49534E-06 -0.41713E-16 0 0 18 0.30089E-04 -0.37148E-16 0.30089E-04 -0.37148E-16 0 0 19 0.29020E-04 0.53565E-16 0.29020E-04 0.53565E-16 0 0 20 0.13845E-04 0.50568E-16 0.13845E-04 0.50568E-16 0 0 21 0.29284E-04 -0.32507E-17 0.29284E-04 -0.32507E-17 0 0 22 0.21968E-04 -0.52513E-16 0.21968E-04 -0.52513E-16 0 0 23 0.17231E-04 -0.18971E-16 0.17231E-04 -0.18971E-16 0 0 24 0.23322E-04 0.61202E-16 0.23322E-04 0.61202E-16 0 0 25 0.15994E-04 0.12715E-16 0.15994E-04 0.12715E-16 0 0 26 0.14347E-04 0.12809E-16 0.14347E-04 0.12809E-16 0 0 27 0.15201E-04 -0.49388E-16 0.15201E-04 -0.49388E-16 0 0 28 0.10094E-04 -0.25818E-16 0.10094E-04 -0.25818E-16 0 0 29 0.92210E-05 0.55151E-16 0.92210E-05 0.55151E-16 0 0 30 0.85178E-05 0.22458E-16 0.85178E-05 0.22458E-16 0 0 31 0.54812E-05 -0.14029E-16 0.54812E-05 -0.14029E-16 0 0 32 0.49907E-05 -0.48054E-16 0.49907E-05 -0.48054E-16 0 0 33 0.40974E-05 -0.27832E-16 0.40974E-05 -0.27832E-16 0 0 34 0.24945E-05 0.52185E-16 0.24945E-05 0.52185E-16 0 0 35 0.22005E-05 0.31873E-16 0.22005E-05 0.31873E-16 0 0 36 0.16010E-05 -0.70826E-16 0.16010E-05 -0.70826E-16 0 0 37 0.83751E-06 0.43687E-16 0.83751E-06 0.43687E-16 0 0 38 0.77390E-06 -0.10577E-15 0.77390E-06 -0.10577E-15 0 0 39 0.56801E-06 0.22481E-16 0.56801E-06 0.22481E-16 0 0 40 0.31088E-06 0.26635E-19 0.31088E-06 0.26635E-19 0 0 41 0.56801E-06 -0.22469E-16 0.56801E-06 -0.22469E-16 0 0 42 0.77390E-06 0.10626E-15 0.77390E-06 0.10626E-15 0 0 43 0.83751E-06 -0.43717E-16 0.83751E-06 -0.43717E-16 0 0 44 0.16010E-05 0.70894E-16 0.16010E-05 0.70894E-16 0 0 45 0.22005E-05 -0.29777E-16 0.22005E-05 -0.29777E-16 0 0 46 0.24945E-05 -0.50590E-16 0.24945E-05 -0.50590E-16 0 0 47 0.40974E-05 0.28557E-16 0.40974E-05 0.28557E-16 0 0 48 0.49907E-05 0.48054E-16 0.49907E-05 0.48054E-16 0 0 49 0.54812E-05 0.14757E-16 0.54812E-05 0.14757E-16 0 0 50 0.85178E-05 -0.22565E-16 0.85178E-05 -0.22565E-16 0 0 51 0.92210E-05 -0.55410E-16 0.92210E-05 -0.55410E-16 0 0 52 0.10094E-04 0.25923E-16 0.10094E-04 0.25923E-16 0 0 53 0.15201E-04 0.53278E-16 0.15201E-04 0.53278E-16 0 0 54 0.14347E-04 -0.11858E-16 0.14347E-04 -0.11858E-16 0 0 55 0.15994E-04 -0.10260E-16 0.15994E-04 -0.10260E-16 0 0 56 0.23322E-04 -0.61155E-16 0.23322E-04 -0.61155E-16 0 0 57 0.17231E-04 0.20693E-16 0.17231E-04 0.20693E-16 0 0 58 0.21968E-04 0.52698E-16 0.21968E-04 0.52698E-16 0 0 59 0.29284E-04 0.85294E-18 0.29284E-04 0.85294E-18 0 0 60 0.13845E-04 -0.50477E-16 0.13845E-04 -0.50477E-16 0 0 61 0.29020E-04 -0.55388E-16 0.29020E-04 -0.55388E-16 0 0 62 0.30089E-04 0.38861E-16 0.30089E-04 0.38861E-16 0 0 63 0.49534E-06 0.40248E-16 0.49534E-06 0.40248E-16 0 0 64 0.39525E-04 -0.29699E-16 0.39525E-04 -0.29699E-16 0 0 65 0.83743E-05 -0.26529E-16 0.83743E-05 -0.26529E-16 0 0 66 -0.30991E-04 -0.57359E-16 -0.30991E-04 -0.57359E-16 0 0 67 0.74983E-04 0.41618E-16 0.74983E-04 0.41618E-16 0 0 68 0.87415E-05 0.68597E-16 0.87415E-05 0.68597E-16 0 0 69 0.10721E-03 -0.26559E-16 0.10721E-03 -0.26559E-16 0 0 70 0.42213E-03 -0.43905E-17 0.42213E-03 -0.43905E-17 0 0 71 0.41687E-03 -0.65599E-16 0.41687E-03 -0.65599E-16 0 0 72 0.67103E-03 0.45186E-16 0.67103E-03 0.45186E-16 0 0 73 0.80646E-03 0.59491E-17 0.80646E-03 0.59491E-17 0 0 74 0.64445E-03 -0.25040E-16 0.64445E-03 -0.25040E-16 0 0 75 0.17961E-02 -0.41913E-16 0.17961E-02 -0.41913E-16 0 0 76 0.56196E-02 -0.52626E-16 0.56196E-02 -0.52626E-16 0 0 77 -0.10333E-02 0.79086E-16 -0.10333E-02 0.79086E-16 0 0 78 0.27275E-01 0.49667E-16 0.27275E-01 0.49667E-16 0 0 79 -0.74358E-01 -0.68987E-16 -0.74358E-01 -0.68987E-16 v-mean, v0,u0 (3.056227080850262E-002,-9.083957593421981E-018) (1.565462090232936E-003,-9.083957593421981E-018) (338.641387119193,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -525.191725 1879.971182 SPHERE CHARGE L= 2 : 0.000191 0.000052 SPHERE CHARGE L= 3 : 0.008810 0.005125 SPHERE CHARGE L= 4 : 0.000361 -0.000763 SPHERE CHARGE L= 4 : -0.000002 -0.000005 SPHERE CHARGE L= 5 : 0.000075 0.000067 SPHERE CHARGE L= 6 : -0.000002 -0.000005 SPHERE CHARGE L= 6 : 0.000184 0.000170 SPHERE CHARGE TOTAL= -525.182108 SPHERE= 2 Fe L= 0 : -525.191725 1879.971182 SPHERE CHARGE L= 2 : 0.000191 0.000052 SPHERE CHARGE L= 3 : 0.008810 0.005125 SPHERE CHARGE L= 4 : 0.000361 -0.000763 SPHERE CHARGE L= 4 : -0.000002 -0.000005 SPHERE CHARGE L= 5 : 0.000075 0.000067 SPHERE CHARGE L= 6 : -0.000002 -0.000005 SPHERE CHARGE L= 6 : 0.000184 0.000170 SPHERE CHARGE TOTAL= -525.182108 SPHERE= 3 Se L= 0 : -1003.346738 3658.941928 SPHERE CHARGE L= 1 : 0.001802 0.001380 SPHERE CHARGE L= 2 : 0.000009 -0.000046 SPHERE CHARGE L= 3 : 0.000288 -0.000236 SPHERE CHARGE L= 4 : 0.000110 0.000078 SPHERE CHARGE L= 4 : 0.000053 0.000051 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000030 0.000040 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000006 0.000009 SPHERE CHARGE TOTAL= -1003.344437 SPHERE= 4 Se L= 0 : -1003.346738 3658.941928 SPHERE CHARGE L= 1 : 0.001802 0.001380 SPHERE CHARGE L= 2 : 0.000009 -0.000046 SPHERE CHARGE L= 3 : 0.000288 -0.000236 SPHERE CHARGE L= 4 : 0.000110 0.000078 SPHERE CHARGE L= 4 : 0.000053 0.000051 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000030 0.000040 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000006 0.000009 SPHERE CHARGE TOTAL= -1003.344437 PLANE WAVE CONTRIBUTION TOTAL= -0.265065 2. CONSTANT TERMS (H) SPHERE 1 Fe = -14.507440 SPHERE 2 Se = -40.152101 -------------------------------------------------------------------------------- TOTAL VALUE = -3111.977695 (H) :DEN : DENSITY INTEGRALS = -6223.955391 :DEN : DENSITY INTEGRALS = -6223.955391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65957 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42745 -0.65957 -0.76788 v5,v5c,v5x 0.17318 0.65246 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75348 -0.67798 v5,v5c,v5x 0.07550 0.75348 -0.67798 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.3 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 2. PERCENT TIME COULOMB POT SPH: 0.0 2. PERCENT TIME XCPOT SPHERES : 1.4 58. PERCENT TIME XCPOT INTERST : 0.7 31. PERCENT TIME TOTAL ENERGY : 0.0 1. PERCENT TIME REAN0, REAN3 : 0.03 0.00 TIME REANALYSE : 0.1 3. PERCENT