-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 401 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 Te 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 0.279 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 0.721 -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 96 2.00000000000000 allocation of cfft,cfft1,ust,fft: 33 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 SPHERE MM = 0.205151644 0.000000000 L= 2 M= 0 SPHERE MM = 0.002210331 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.729941981 L= 4 M= 0 SPHERE MM = 0.376368347 0.000000000 L= 4 M= 4 SPHERE MM = -0.237318902 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.637034801 L= 6 M= 0 SPHERE MM = 0.341426092 0.000000000 L= 6 M= 4 SPHERE MM = 1.099321723 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.729941981 L= 4 M=-4 SPHERE MM = -0.237318902 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.637034801 L= 6 M=-4 SPHERE MM = 1.099321723 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.839297122 0.000000000 L= 1 M= 0 SPHERE MM = 0.051225976 0.000000000 L= 2 M= 0 SPHERE MM = -0.070330982 0.000000000 L= 3 M= 0 SPHERE MM = -0.168109010 0.000000000 L= 4 M= 0 SPHERE MM = 0.242918194 0.000000000 L= 4 M= 4 SPHERE MM = -0.085690866 0.000000000 L= 5 M= 0 SPHERE MM = -0.109165105 0.000000000 L= 5 M= 4 SPHERE MM = 0.111205097 0.000000000 L= 6 M= 0 SPHERE MM = 0.006700554 0.000000000 L= 6 M= 4 SPHERE MM = -0.081269759 0.000000000 L= 4 M=-4 SPHERE MM = -0.085690866 0.000000000 L= 5 M=-4 SPHERE MM = 0.111205097 0.000000000 L= 6 M=-4 SPHERE MM = -0.081269759 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.716861105 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.007972296 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.720473089 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.432204935 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.210785249 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.613358460 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.332252567 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.085401959 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.720473089 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.210785249 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.613358460 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -1.085401959 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.250 0.250 0.279 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.302264008 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.037390233 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.071429026 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.178960264 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.243775450 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.086806873 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.107595614 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.109355738 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.007013235 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.081943006 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.086806873 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.109355738 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.081943006 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.922012749 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.005761964 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009468892 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.055836589 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.026533654 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.023676340 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.009173525 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.013919764 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009468892 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.026533654 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.023676340 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.013919764 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.250 0.250 0.279 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.141561130 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.013835743 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001098044 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.010851253 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000857256 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001116006 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001569491 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.001849359 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000312681 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000673247 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001116006 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.001849359 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000673247 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 =29.99858 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.32278 *10**21 V / m**2 V20 TOT/SRF= -0.27954 0.00994 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 0.16139 0.00000 0.00000 0.16139 0.00000 0.00000 0.00000 0.16139 0.00000 0.00000 0.16139 0.00000 0.00000 0.00000 -0.32278 0.00000 0.00000 -0.32278 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: 127.599998474121 1.141657471257735E-004 nuc: 12 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10658E+00 :EFG002: EFG = -8.41215 *10**21 V / m**2 V20 TOT/SRF= -7.28514 0.01403 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 4.20608 0.00000 0.00000 4.20608 0.00000 0.00000 0.00000 4.20608 0.00000 0.00000 4.20608 0.00000 0.00000 0.00000 -8.41215 0.00000 0.00000 -8.41215 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 -0.72483 -0.71937 -0.00547 4 -0.71264 -0.70958 -0.00306 6 -0.69233 -0.69441 0.00208 8 -0.67211 -0.68062 0.00850 10 -0.66218 -0.67427 0.01209 12 -0.66831 -0.67815 0.00985 14 -0.68687 -0.69056 0.00369 16 -0.70808 -0.70605 -0.00203 18 -0.72284 -0.71773 -0.00511 20 -0.72605 -0.72037 -0.00567 22 -0.71668 -0.71277 -0.00392 24 -0.69779 -0.69835 0.00056 26 -0.67659 -0.68356 0.00698 28 -0.66324 -0.67494 0.01170 30 -0.66531 -0.67624 0.01093 32 -0.68157 -0.68691 0.00535 34 -0.70308 -0.70227 -0.00082 36 -0.72011 -0.71551 -0.00460 38 -0.83103 -0.82811 -0.00291 40 -0.81221 -0.80658 -0.00563 42 -0.76152 -0.75205 -0.00948 44 -0.69380 -0.68946 -0.00434 46 -0.63801 -0.64640 0.00840 48 -0.63067 -0.64116 0.01049 50 -0.67715 -0.67592 -0.00123 52 -0.74541 -0.73602 -0.00939 54 -0.80208 -0.79524 -0.00685 56 -0.82982 -0.82671 -0.00310 58 -0.82031 -0.81578 -0.00453 60 -0.77651 -0.76756 -0.00896 62 -0.71111 -0.70427 -0.00683 64 -0.64857 -0.65409 0.00552 66 -0.62691 -0.63850 0.01159 68 -0.66184 -0.66402 0.00219 70 -0.72847 -0.71994 -0.00853 72 -0.79011 -0.78210 -0.00801 74 -0.82622 -0.82256 -0.00366 76 -0.88033 -0.88799 0.00766 78 -0.82573 -0.82760 0.00188 80 -0.73669 -0.73283 -0.00386 82 -0.64519 -0.64539 0.00020 84 -0.60210 -0.60478 0.00268 86 -0.62826 -0.62964 0.00139 88 -0.71220 -0.70854 -0.00365 90 -0.80573 -0.80566 -0.00008 92 -0.87123 -0.87794 0.00671 94 -0.88590 -0.89413 0.00823 96 -0.84357 -0.84732 0.00375 98 -0.76081 -0.75758 -0.00323 100 -0.66544 -0.66417 -0.00127 102 -0.60649 -0.60903 0.00254 104 -0.61525 -0.61740 0.00215 106 -0.68812 -0.68543 -0.00268 108 -0.78397 -0.78209 -0.00188 110 -0.85887 -0.86426 0.00539 112 -0.87077 -0.86821 -0.00256 114 -0.84494 -0.84652 0.00159 116 -0.77868 -0.78216 0.00348 118 -0.69142 -0.69098 -0.00043 120 -0.62145 -0.61706 -0.00439 122 -0.61233 -0.60742 -0.00491 124 -0.67035 -0.66874 -0.00161 126 -0.75783 -0.76060 0.00277 128 -0.83143 -0.83426 0.00283 130 -0.86908 -0.86687 -0.00221 132 -0.85593 -0.85604 0.00012 134 -0.79806 -0.80187 0.00380 136 -0.71354 -0.71428 0.00074 138 -0.63459 -0.63095 -0.00364 140 -0.60767 -0.60248 -0.00519 142 -0.65114 -0.64844 -0.00271 144 -0.73592 -0.73775 0.00183 146 -0.81572 -0.81932 0.00361 148 -0.86407 -0.86282 -0.00125 150 -0.79270 -0.78584 -0.00686 152 -0.78612 -0.78747 0.00136 154 -0.75288 -0.75330 0.00041 156 -0.68537 -0.68300 -0.00236 158 -0.63123 -0.63801 0.00677 160 -0.66670 -0.66648 -0.00023 162 -0.73882 -0.73746 -0.00137 164 -0.78105 -0.78352 0.00247 166 -0.79229 -0.78739 -0.00490 168 -0.79283 -0.78463 -0.00820 170 -0.78942 -0.78897 -0.00045 172 -0.76458 -0.76649 0.00192 174 -0.70443 -0.70119 -0.00324 176 -0.63787 -0.64308 0.00521 178 -0.65023 -0.65282 0.00259 180 -0.72253 -0.71974 -0.00279 182 -0.77393 -0.77660 0.00267 184 -0.79133 -0.78869 -0.00264 186 -0.69414 -0.70047 0.00633 188 -0.72786 -0.72813 0.00027 190 -0.76814 -0.76746 -0.00069 192 -0.75758 -0.75636 -0.00123 194 -0.70923 -0.71236 0.00313 196 -0.69990 -0.70492 0.00502 198 -0.74695 -0.74578 -0.00117 200 -0.77088 -0.77044 -0.00044 202 -0.74086 -0.73997 -0.00089 204 -0.69674 -0.70247 0.00572 206 -0.71504 -0.71714 0.00210 208 -0.76190 -0.76082 -0.00108 210 -0.76544 -0.76456 -0.00088 212 -0.72133 -0.72245 0.00112 214 -0.69480 -0.70097 0.00617 216 -0.73444 -0.73403 -0.00041 218 -0.76997 -0.76944 -0.00053 220 -0.75257 -0.75130 -0.00127 222 -0.70412 -0.70825 0.00413 224 -0.64342 -0.64741 0.00398 226 -0.71366 -0.71049 -0.00317 228 -0.76954 -0.77194 0.00241 230 -0.79052 -0.78900 -0.00152 232 -0.79286 -0.78430 -0.00856 234 -0.79190 -0.78812 -0.00378 236 -0.77776 -0.78045 0.00269 238 -0.73094 -0.72877 -0.00217 240 -0.65807 -0.65922 0.00115 242 -0.63376 -0.63992 0.00617 244 -0.69494 -0.69197 -0.00297 246 -0.75903 -0.76026 0.00123 248 -0.78797 -0.78849 0.00052 250 -0.79279 -0.78516 -0.00763 252 -0.79254 -0.78661 -0.00593 254 -0.78382 -0.78584 0.00202 256 -0.74615 -0.74567 -0.00048 258 -0.67588 -0.67446 -0.00143 260 -0.60708 -0.60186 -0.00523 262 -0.64249 -0.63929 -0.00320 264 -0.72474 -0.72604 0.00130 266 -0.80712 -0.81090 0.00378 268 -0.86037 -0.85977 -0.00060 270 -0.86698 -0.86518 -0.00180 272 -0.82383 -0.82712 0.00329 274 -0.74697 -0.74929 0.00232 276 -0.66046 -0.65829 -0.00218 278 -0.60943 -0.60434 -0.00508 280 -0.62755 -0.62351 -0.00404 282 -0.70239 -0.70255 0.00016 284 -0.78857 -0.79227 0.00370 286 -0.85077 -0.85163 0.00086 288 -0.87035 -0.86788 -0.00247 290 -0.83848 -0.84073 0.00225 292 -0.76841 -0.77158 0.00316 294 -0.68070 -0.67967 -0.00103 296 -0.61636 -0.61168 -0.00468 298 -0.61032 -0.61271 0.00239 300 -0.67654 -0.67453 -0.00201 302 -0.77254 -0.76991 -0.00263 304 -0.85156 -0.85617 0.00461 306 -0.88731 -0.89568 0.00837 308 -0.86544 -0.87153 0.00609 310 -0.79505 -0.79403 -0.00101 312 -0.70005 -0.69680 -0.00325 314 -0.62123 -0.62306 0.00182 316 -0.60374 -0.60638 0.00263 318 -0.65495 -0.65444 -0.00051 320 -0.74884 -0.74519 -0.00365 322 -0.83494 -0.83778 0.00284 324 -0.88357 -0.89156 0.00799 326 -0.87621 -0.88344 0.00723 328 -0.81598 -0.81687 0.00090 330 -0.72445 -0.72058 -0.00386 332 -0.63626 -0.63711 0.00084 334 -0.62644 -0.63817 0.01173 336 -0.65491 -0.65879 0.00389 338 -0.71981 -0.71203 -0.00779 340 -0.78350 -0.77498 -0.00852 342 -0.82355 -0.81949 -0.00406 344 -0.82832 -0.82498 -0.00334 346 -0.79631 -0.78887 -0.00745 348 -0.73702 -0.72796 -0.00906 350 -0.66928 -0.66974 0.00046 352 -0.62833 -0.63950 0.01117 354 -0.64292 -0.64995 0.00704 356 -0.70241 -0.69674 -0.00568 358 -0.76918 -0.75989 -0.00928 360 -0.81653 -0.81146 -0.00506 362 -0.83072 -0.82776 -0.00296 364 -0.80739 -0.80115 -0.00624 366 -0.75359 -0.74407 -0.00952 368 -0.68535 -0.68251 -0.00284 370 -0.63391 -0.64347 0.00956 372 -0.66415 -0.67551 0.01136 374 -0.67902 -0.68519 0.00617 376 -0.70047 -0.70032 -0.00015 378 -0.71848 -0.71420 -0.00428 380 -0.72635 -0.72062 -0.00573 382 -0.72156 -0.71669 -0.00487 384 -0.70563 -0.70418 -0.00144 386 -0.68419 -0.68870 0.00452 388 -0.66670 -0.67712 0.01043 390 -0.66258 -0.67452 0.01195 392 -0.67428 -0.68204 0.00776 394 -0.69507 -0.69638 0.00130 396 -0.71474 -0.71122 -0.00351 398 -0.72554 -0.71995 -0.00559 400 -0.72393 -0.71863 -0.00531 402 -0.71042 -0.70785 -0.00257 404 -0.68959 -0.69247 0.00287 406 -0.67012 -0.67932 0.00920 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.44414E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.44414E-02 0.12144E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85976 -0.86031 0.00055 4 -0.85961 -0.86021 0.00060 6 -0.85955 -0.86017 0.00062 8 -0.85967 -0.86025 0.00058 10 -0.85978 -0.86032 0.00054 12 -0.85971 -0.86028 0.00057 14 -0.85957 -0.86018 0.00061 16 -0.85958 -0.86019 0.00061 18 -0.85973 -0.86029 0.00056 20 -0.85978 -0.86032 0.00054 22 -0.85965 -0.86024 0.00059 24 -0.85955 -0.86017 0.00062 26 -0.85963 -0.86022 0.00059 28 -0.85977 -0.86031 0.00055 30 -0.85974 -0.86030 0.00055 32 -0.85960 -0.86020 0.00060 34 -0.85956 -0.86018 0.00062 36 -0.85969 -0.86026 0.00057 38 -0.88947 -0.88837 -0.00110 40 -0.88771 -0.88705 -0.00066 42 -0.88519 -0.88517 -0.00002 44 -0.88590 -0.88570 -0.00020 46 -0.88871 -0.88780 -0.00091 48 -0.88919 -0.88816 -0.00103 50 -0.88658 -0.88620 -0.00037 52 -0.88500 -0.88502 0.00003 54 -0.88695 -0.88648 -0.00047 56 -0.88934 -0.88828 -0.00106 58 -0.88841 -0.88758 -0.00083 60 -0.88561 -0.88548 -0.00013 62 -0.88537 -0.88530 -0.00007 64 -0.88807 -0.88732 -0.00075 66 -0.88944 -0.88835 -0.00109 68 -0.88733 -0.88677 -0.00056 70 -0.88506 -0.88507 0.00001 72 -0.88622 -0.88594 -0.00028 74 -0.88897 -0.88800 -0.00097 76 -0.90889 -0.90831 -0.00058 78 -0.89977 -0.90036 0.00059 80 -0.89591 -0.89700 0.00109 82 -0.90344 -0.90355 0.00011 84 -0.91043 -0.90966 -0.00077 86 -0.90589 -0.90569 -0.00020 88 -0.89695 -0.89791 0.00095 90 -0.89775 -0.89860 0.00085 92 -0.90701 -0.90667 -0.00034 94 -0.91011 -0.90938 -0.00073 96 -0.90218 -0.90245 0.00028 98 -0.89570 -0.89682 0.00112 100 -0.90094 -0.90138 0.00043 102 -0.90959 -0.90893 -0.00066 104 -0.90802 -0.90755 -0.00047 106 -0.89869 -0.89942 0.00073 108 -0.89634 -0.89737 0.00103 110 -0.90468 -0.90464 -0.00005 112 -0.90310 -0.90317 0.00006 114 -0.89396 -0.89418 0.00022 116 -0.88113 -0.88140 0.00027 118 -0.88473 -0.88501 0.00028 120 -0.89916 -0.89930 0.00014 122 -0.90163 -0.90172 0.00009 124 -0.88817 -0.88844 0.00027 126 -0.88017 -0.88043 0.00026 128 -0.89007 -0.89033 0.00026 130 -0.90244 -0.90252 0.00008 132 -0.89758 -0.89775 0.00017 134 -0.88328 -0.88356 0.00028 136 -0.88207 -0.88234 0.00027 138 -0.89583 -0.89602 0.00019 140 -0.90294 -0.90300 0.00006 142 -0.89202 -0.89226 0.00024 144 -0.88049 -0.88076 0.00027 146 -0.88637 -0.88665 0.00028 148 -0.90052 -0.90064 0.00011 150 -0.86926 -0.86951 0.00025 152 -0.85591 -0.85532 -0.00059 154 -0.85035 -0.84934 -0.00101 156 -0.86123 -0.86101 -0.00022 158 -0.87154 -0.87190 0.00036 160 -0.86482 -0.86483 0.00000 162 -0.85184 -0.85095 -0.00089 164 -0.85299 -0.85218 -0.00081 166 -0.86648 -0.86658 0.00010 168 -0.87107 -0.87141 0.00034 170 -0.85940 -0.85905 -0.00034 172 -0.85004 -0.84901 -0.00103 174 -0.85761 -0.85714 -0.00047 176 -0.87030 -0.87060 0.00030 178 -0.86797 -0.86815 0.00018 180 -0.85436 -0.85365 -0.00070 182 -0.85095 -0.84999 -0.00096 184 -0.86306 -0.86295 -0.00010 186 -0.83854 -0.83847 -0.00006 188 -0.83264 -0.83269 0.00005 190 -0.82420 -0.82446 0.00026 192 -0.82659 -0.82678 0.00019 194 -0.83600 -0.83598 -0.00002 196 -0.83759 -0.83754 -0.00005 198 -0.82887 -0.82900 0.00013 200 -0.82356 -0.82384 0.00028 202 -0.83011 -0.83021 0.00010 204 -0.83811 -0.83805 -0.00006 206 -0.83498 -0.83498 0.00000 208 -0.82563 -0.82585 0.00022 210 -0.82483 -0.82507 0.00024 212 -0.83385 -0.83387 0.00002 214 -0.83843 -0.83837 -0.00006 216 -0.83138 -0.83145 0.00007 218 -0.82378 -0.82405 0.00027 220 -0.82768 -0.82784 0.00016 222 -0.83688 -0.83684 -0.00004 224 -0.82048 -0.82024 -0.00024 226 -0.81587 -0.81627 0.00040 228 -0.81392 -0.81460 0.00067 230 -0.81772 -0.81786 0.00014 232 -0.82125 -0.82091 -0.00034 234 -0.81896 -0.81893 -0.00003 236 -0.81445 -0.81505 0.00060 238 -0.81485 -0.81539 0.00054 240 -0.81953 -0.81942 -0.00011 242 -0.82109 -0.82077 -0.00032 244 -0.81709 -0.81731 0.00023 246 -0.81381 -0.81450 0.00069 248 -0.81647 -0.81678 0.00031 250 -0.82083 -0.82055 -0.00028 252 -0.82004 -0.81986 -0.00018 254 -0.81533 -0.81580 0.00047 256 -0.81414 -0.81478 0.00064 258 -0.81836 -0.81841 0.00005 260 -0.82120 -0.82123 0.00003 262 -0.82027 -0.82009 -0.00018 264 -0.81893 -0.81847 -0.00047 266 -0.81931 -0.81892 -0.00039 268 -0.82080 -0.82074 -0.00006 270 -0.82105 -0.82105 0.00000 272 -0.81967 -0.81936 -0.00031 274 -0.81883 -0.81834 -0.00049 276 -0.81987 -0.81960 -0.00027 278 -0.82113 -0.82115 0.00002 280 -0.82064 -0.82054 -0.00010 282 -0.81916 -0.81874 -0.00042 284 -0.81903 -0.81859 -0.00045 286 -0.82046 -0.82032 -0.00014 288 -0.82118 -0.82121 0.00003 290 -0.82007 -0.81985 -0.00022 292 -0.81887 -0.81838 -0.00048 294 -0.81948 -0.81913 -0.00035 296 -0.82094 -0.82091 -0.00003 298 -0.82885 -0.82938 0.00053 300 -0.82868 -0.82843 -0.00024 302 -0.82860 -0.82804 -0.00057 304 -0.82875 -0.82881 0.00006 306 -0.82887 -0.82954 0.00066 308 -0.82879 -0.82907 0.00027 310 -0.82862 -0.82814 -0.00048 312 -0.82864 -0.82823 -0.00041 314 -0.82881 -0.82918 0.00037 316 -0.82887 -0.82950 0.00064 318 -0.82872 -0.82868 -0.00004 320 -0.82860 -0.82801 -0.00058 322 -0.82870 -0.82855 -0.00015 324 -0.82886 -0.82945 0.00059 326 -0.82883 -0.82929 0.00046 328 -0.82866 -0.82832 -0.00033 330 -0.82861 -0.82808 -0.00053 332 -0.82877 -0.82894 0.00017 334 -0.83661 -0.83709 0.00049 336 -0.83663 -0.83691 0.00028 338 -0.83666 -0.83665 -0.00001 340 -0.83665 -0.83672 0.00007 342 -0.83661 -0.83701 0.00040 344 -0.83661 -0.83706 0.00045 346 -0.83664 -0.83679 0.00015 348 -0.83666 -0.83663 -0.00003 350 -0.83664 -0.83683 0.00020 352 -0.83661 -0.83708 0.00047 354 -0.83662 -0.83698 0.00036 356 -0.83665 -0.83669 0.00004 358 -0.83665 -0.83667 0.00001 360 -0.83662 -0.83695 0.00032 362 -0.83661 -0.83709 0.00048 364 -0.83663 -0.83687 0.00024 366 -0.83666 -0.83664 -0.00002 368 -0.83664 -0.83676 0.00011 370 -0.83661 -0.83704 0.00043 372 -0.84132 -0.84102 -0.00030 374 -0.84132 -0.84101 -0.00032 376 -0.84133 -0.84100 -0.00032 378 -0.84132 -0.84101 -0.00031 380 -0.84132 -0.84103 -0.00030 382 -0.84132 -0.84102 -0.00030 384 -0.84133 -0.84100 -0.00032 386 -0.84133 -0.84101 -0.00032 388 -0.84132 -0.84102 -0.00030 390 -0.84132 -0.84103 -0.00030 392 -0.84132 -0.84101 -0.00031 394 -0.84133 -0.84100 -0.00032 396 -0.84132 -0.84101 -0.00031 398 -0.84132 -0.84102 -0.00030 400 -0.84132 -0.84102 -0.00030 402 -0.84132 -0.84101 -0.00032 404 -0.84133 -0.84100 -0.00032 406 -0.84132 -0.84102 -0.00031 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.43941E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.290 and MAX DIFF: 0.43941E-03 0.11181E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.68533E+00 0.00000E+00 -0.68533E+00 0.00000E+00 0 0 1 -0.52828E-01 -0.83267E-17 -0.52828E-01 -0.83267E-17 0 0 2 0.24529E-01 0.42585E-16 0.24529E-01 0.42585E-16 0 0 3 -0.41976E-02 -0.16205E-16 -0.41976E-02 -0.16205E-16 0 0 4 0.56544E-02 0.93280E-17 0.56544E-02 0.93280E-17 0 0 5 0.77771E-03 -0.11423E-16 0.77771E-03 -0.11423E-16 0 0 6 0.78533E-03 0.28085E-16 0.78533E-03 0.28085E-16 0 0 7 0.45683E-03 -0.48932E-17 0.45683E-03 -0.48932E-17 0 0 8 0.36487E-03 -0.11965E-16 0.36487E-03 -0.11965E-16 0 0 9 0.27147E-03 0.14770E-16 0.27147E-03 0.14770E-16 0 0 10 0.24763E-03 -0.31331E-16 0.24763E-03 -0.31331E-16 0 0 11 0.70594E-04 0.24852E-16 0.70594E-04 0.24852E-16 0 0 12 -0.10770E-04 0.32125E-21 -0.10770E-04 0.32125E-21 0 0 13 -0.49337E-06 -0.12432E-16 -0.49337E-06 -0.12432E-16 0 0 14 -0.56149E-04 0.70628E-17 -0.56149E-04 0.70628E-17 0 0 15 -0.20780E-04 0.15791E-16 -0.20780E-04 0.15791E-16 0 0 16 -0.11595E-04 -0.62440E-16 -0.11595E-04 -0.62440E-16 0 0 17 -0.22441E-04 0.34350E-16 -0.22441E-04 0.34350E-16 0 0 18 -0.63805E-05 0.23232E-17 -0.63805E-05 0.23232E-17 0 0 19 -0.12006E-04 -0.69081E-17 -0.12006E-04 -0.69081E-17 0 0 20 -0.15709E-04 -0.18045E-16 -0.15709E-04 -0.18045E-16 0 0 21 -0.92970E-05 0.59297E-17 -0.92970E-05 0.59297E-17 0 0 22 -0.13392E-04 0.14715E-16 -0.13392E-04 0.14715E-16 0 0 23 -0.12326E-04 -0.94547E-17 -0.12326E-04 -0.94547E-17 0 0 24 -0.95056E-05 -0.21053E-16 -0.95056E-05 -0.21053E-16 0 0 25 -0.11259E-04 0.95397E-17 -0.11259E-04 0.95397E-17 0 0 26 -0.95280E-05 0.10615E-16 -0.95280E-05 0.10615E-16 0 0 27 -0.84021E-05 -0.14046E-16 -0.84021E-05 -0.14046E-16 0 0 28 -0.87649E-05 0.19361E-16 -0.87649E-05 0.19361E-16 0 0 29 -0.74281E-05 -0.46950E-16 -0.74281E-05 -0.46950E-16 0 0 30 -0.68239E-05 0.69841E-16 -0.68239E-05 0.69841E-16 0 0 31 -0.65558E-05 0.56909E-16 -0.65558E-05 0.56909E-16 0 0 32 -0.56074E-05 -0.11560E-15 -0.56074E-05 -0.11560E-15 0 0 33 -0.51640E-05 0.56070E-16 -0.51640E-05 0.56070E-16 0 0 34 -0.47337E-05 -0.70675E-16 -0.47337E-05 -0.70675E-16 0 0 35 -0.41088E-05 0.46704E-16 -0.41088E-05 0.46704E-16 0 0 36 -0.37546E-05 -0.32125E-21 -0.37546E-05 -0.32125E-21 0 0 37 -0.33738E-05 -0.77341E-17 -0.33738E-05 -0.77341E-17 0 0 38 -0.29716E-05 0.90220E-17 -0.29716E-05 0.90220E-17 0 0 39 -0.27042E-05 -0.12755E-16 -0.27042E-05 -0.12755E-16 0 0 40 -0.24259E-05 0.91326E-18 -0.24259E-05 0.91326E-18 0 0 41 -0.21767E-05 0.91536E-18 -0.21767E-05 0.91536E-18 0 0 42 -0.19962E-05 -0.96219E-17 -0.19962E-05 -0.96219E-17 0 0 43 -0.18238E-05 -0.32824E-16 -0.18238E-05 -0.32824E-16 0 0 44 -0.16872E-05 0.50460E-16 -0.16872E-05 0.50460E-16 0 0 45 -0.15925E-05 -0.14161E-15 -0.15925E-05 -0.14161E-15 0 0 46 -0.15156E-05 0.17294E-15 -0.15156E-05 0.17294E-15 0 0 47 -0.14721E-05 0.57652E-16 -0.14721E-05 0.57652E-16 0 0 48 -0.14618E-05 0.00000E+00 -0.14618E-05 0.00000E+00 0 0 49 -0.14721E-05 -0.64372E-16 -0.14721E-05 -0.64372E-16 0 0 50 -0.15156E-05 -0.17119E-15 -0.15156E-05 -0.17119E-15 0 0 51 -0.15925E-05 0.14141E-15 -0.15925E-05 0.14141E-15 0 0 52 -0.16872E-05 -0.48568E-16 -0.16872E-05 -0.48568E-16 0 0 53 -0.18238E-05 0.31012E-16 -0.18238E-05 0.31012E-16 0 0 54 -0.19962E-05 0.96219E-17 -0.19962E-05 0.96219E-17 0 0 55 -0.21767E-05 -0.48932E-17 -0.21767E-05 -0.48932E-17 0 0 56 -0.24259E-05 -0.70982E-19 -0.24259E-05 -0.70982E-19 0 0 57 -0.27042E-05 0.13958E-16 -0.27042E-05 0.13958E-16 0 0 58 -0.29716E-05 -0.92965E-17 -0.29716E-05 -0.92965E-17 0 0 59 -0.33738E-05 0.65015E-17 -0.33738E-05 0.65015E-17 0 0 60 -0.37546E-05 -0.32125E-21 -0.37546E-05 -0.32125E-21 0 0 61 -0.41088E-05 -0.46942E-16 -0.41088E-05 -0.46942E-16 0 0 62 -0.47337E-05 0.71168E-16 -0.47337E-05 0.71168E-16 0 0 63 -0.51640E-05 -0.58019E-16 -0.51640E-05 -0.58019E-16 0 0 64 -0.56074E-05 0.11598E-15 -0.56074E-05 0.11598E-15 0 0 65 -0.65558E-05 -0.61458E-16 -0.65558E-05 -0.61458E-16 0 0 66 -0.68239E-05 -0.69800E-16 -0.68239E-05 -0.69800E-16 0 0 67 -0.74281E-05 0.45971E-16 -0.74281E-05 0.45971E-16 0 0 68 -0.87649E-05 -0.17716E-16 -0.87649E-05 -0.17716E-16 0 0 69 -0.84021E-05 0.13825E-16 -0.84021E-05 0.13825E-16 0 0 70 -0.95280E-05 -0.89701E-17 -0.95280E-05 -0.89701E-17 0 0 71 -0.11259E-04 -0.94547E-17 -0.11259E-04 -0.94547E-17 0 0 72 -0.95056E-05 0.21053E-16 -0.95056E-05 0.21053E-16 0 0 73 -0.12326E-04 0.42764E-17 -0.12326E-04 0.42764E-17 0 0 74 -0.13392E-04 -0.13070E-16 -0.13392E-04 -0.13070E-16 0 0 75 -0.92970E-05 -0.54931E-17 -0.92970E-05 -0.54931E-17 0 0 76 -0.15709E-04 0.17716E-16 -0.15709E-04 0.17716E-16 0 0 77 -0.12006E-04 0.46955E-17 -0.12006E-04 0.46955E-17 0 0 78 -0.63805E-05 -0.22821E-17 -0.63805E-05 -0.22821E-17 0 0 79 -0.22441E-04 -0.39886E-16 -0.22441E-04 -0.39886E-16 0 0 80 -0.11595E-04 0.62693E-16 -0.11595E-04 0.62693E-16 0 0 81 -0.20780E-04 -0.17657E-16 -0.20780E-04 -0.17657E-16 0 0 82 -0.56149E-04 -0.71455E-17 -0.56149E-04 -0.71455E-17 0 0 83 -0.49337E-06 0.14430E-16 -0.49337E-06 0.14430E-16 0 0 84 -0.10770E-04 0.32125E-21 -0.10770E-04 0.32125E-21 0 0 85 0.70594E-04 -0.25328E-16 0.70594E-04 -0.25328E-16 0 0 86 0.24763E-03 0.32347E-16 0.24763E-03 0.32347E-16 0 0 87 0.27147E-03 -0.15017E-16 0.27147E-03 -0.15017E-16 0 0 88 0.36487E-03 0.11810E-16 0.36487E-03 0.11810E-16 0 0 89 0.45683E-03 0.87897E-17 0.45683E-03 0.87897E-17 0 0 90 0.78533E-03 -0.28167E-16 0.78533E-03 -0.28167E-16 0 0 91 0.77771E-03 0.11524E-16 0.77771E-03 0.11524E-16 0 0 92 0.56544E-02 -0.11219E-16 0.56544E-02 -0.11219E-16 0 0 93 -0.41976E-02 0.14976E-16 -0.41976E-02 0.14976E-16 0 0 94 0.24529E-01 -0.51405E-16 0.24529E-01 -0.51405E-16 0 0 95 -0.52828E-01 0.39231E-16 -0.52828E-01 0.39231E-16 v-mean, v0,u0 (2.464483509644848E-002,-1.136007085573587E-017) (1.805789272388260E-003,-1.136007085573587E-017) (388.031990745119,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -526.568593 1879.292122 SPHERE CHARGE L= 2 : -0.000041 -0.000131 SPHERE CHARGE L= 3 : 0.007617 0.005219 SPHERE CHARGE L= 4 : 0.000270 -0.000287 SPHERE CHARGE L= 4 : 0.000084 -0.000168 SPHERE CHARGE L= 5 : 0.000255 0.000231 SPHERE CHARGE L= 6 : 0.000013 0.000017 SPHERE CHARGE L= 6 : 0.000148 0.000176 SPHERE CHARGE TOTAL= -526.560247 SPHERE= 2 Fe L= 0 : -526.568593 1879.292122 SPHERE CHARGE L= 2 : -0.000041 -0.000131 SPHERE CHARGE L= 3 : 0.007617 0.005219 SPHERE CHARGE L= 4 : 0.000270 -0.000287 SPHERE CHARGE L= 4 : 0.000084 -0.000168 SPHERE CHARGE L= 5 : 0.000255 0.000231 SPHERE CHARGE L= 6 : 0.000013 0.000017 SPHERE CHARGE L= 6 : 0.000148 0.000176 SPHERE CHARGE TOTAL= -526.560247 SPHERE= 3 Te L= 0 : -2633.939263 10842.087481 SPHERE CHARGE L= 1 : 0.000809 0.000431 SPHERE CHARGE L= 2 : 0.000056 -0.000144 SPHERE CHARGE L= 3 : 0.000083 -0.000195 SPHERE CHARGE L= 4 : 0.000115 0.000047 SPHERE CHARGE L= 4 : 0.000031 0.000018 SPHERE CHARGE L= 5 : 0.000010 0.000011 SPHERE CHARGE L= 5 : 0.000021 0.000024 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -2633.938133 SPHERE= 4 Te L= 0 : -2633.939263 10842.087481 SPHERE CHARGE L= 1 : 0.000809 0.000431 SPHERE CHARGE L= 2 : 0.000056 -0.000144 SPHERE CHARGE L= 3 : 0.000083 -0.000195 SPHERE CHARGE L= 4 : 0.000115 0.000047 SPHERE CHARGE L= 4 : 0.000031 0.000018 SPHERE CHARGE L= 5 : 0.000010 0.000011 SPHERE CHARGE L= 5 : 0.000021 0.000024 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -2633.938133 PLANE WAVE CONTRIBUTION TOTAL= -0.350352 2. CONSTANT TERMS (H) SPHERE 1 Fe = -12.874070 SPHERE 2 Te = -70.330812 -------------------------------------------------------------------------------- TOTAL VALUE = -6404.551995 (H) :DEN : DENSITY INTEGRALS = -12809.103990 :DEN : DENSITY INTEGRALS = -12809.103990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48867 0.64093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22210 -0.48867 -0.73343 v5,v5c,v5x 0.12956 0.64093 -0.51137 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01092 0.71230 -0.70138 v5,v5c,v5x 0.01092 0.71230 -0.70138 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.1 100. 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 : 1.5 49. PERCENT TIME XCPOT INTERST : 1.3 41. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.1 4. PERCENT