-------------------------------------------------- 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 = 43 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 = 0.176952119 0.000000000 L= 2 M= 0 SPHERE MM = 0.000551801 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.754522462 L= 4 M= 0 SPHERE MM = 0.324826619 0.000000000 L= 4 M= 4 SPHERE MM = -0.147245983 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.707713573 L= 6 M= 0 SPHERE MM = 0.381126707 0.000000000 L= 6 M= 4 SPHERE MM = 1.172665113 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.754522462 L= 4 M=-4 SPHERE MM = -0.147245983 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.707713573 L= 6 M=-4 SPHERE MM = 1.172665113 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.851791504 0.000000000 L= 1 M= 0 SPHERE MM = 0.041353527 0.000000000 L= 2 M= 0 SPHERE MM = -0.074821063 0.000000000 L= 3 M= 0 SPHERE MM = -0.178573866 0.000000000 L= 4 M= 0 SPHERE MM = 0.260431269 0.000000000 L= 4 M= 4 SPHERE MM = -0.093459390 0.000000000 L= 5 M= 0 SPHERE MM = -0.115562600 0.000000000 L= 5 M= 4 SPHERE MM = 0.125997126 0.000000000 L= 6 M= 0 SPHERE MM = 0.008940987 0.000000000 L= 6 M= 4 SPHERE MM = -0.107011127 0.000000000 L= 4 M=-4 SPHERE MM = -0.093459390 0.000000000 L= 5 M=-4 SPHERE MM = 0.125997126 0.000000000 L= 6 M=-4 SPHERE MM = -0.107011127 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.716883271 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.005918807 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.735535062 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.393191223 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.165085535 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.676273571 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.369042955 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.150424057 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.735535062 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.165085535 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.676273571 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -1.150424057 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.250 0.250 0.279 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.286833309 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.029047908 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.077156567 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.191244242 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.260568139 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.094573424 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.113238111 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.123774620 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.009405616 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.107310592 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.094573424 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.123774620 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.107310592 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.893835390 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.005367006 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.018987401 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.068364605 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.017839552 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.031440003 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.012083751 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.022241056 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.018987401 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.017839552 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.031440003 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.022241056 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.250 0.250 0.279 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.138624813 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.012305619 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002335504 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.012670376 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000136869 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001114033 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.002324489 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002222505 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000464629 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000299465 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001114033 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002222505 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000299465 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 = 0.44220E+00 :EFG001: EFG = 0.34942 *10**21 V / m**2 V20 TOT/SRF= 0.30261 0.04711 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 -0.17471 0.00000 0.00000 -0.17471 0.00000 0.00000 0.00000 -0.17471 0.00000 0.00000 -0.17471 0.00000 0.00000 0.00000 0.34942 0.00000 0.00000 0.34942 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 = 0.85310E-01 :EFG002: EFG = -10.02955 *10**21 V / m**2 V20 TOT/SRF= -8.68585 -0.00131 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 5.01478 0.00000 0.00000 5.01478 0.00000 0.00000 0.00000 5.01478 0.00000 0.00000 5.01478 0.00000 0.00000 0.00000 -10.02955 0.00000 0.00000 -10.02955 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 -0.72624 -0.72111 -0.00514 4 -0.71363 -0.71085 -0.00278 6 -0.69266 -0.69499 0.00233 8 -0.67185 -0.68058 0.00874 10 -0.66165 -0.67397 0.01232 12 -0.66794 -0.67801 0.01008 14 -0.68703 -0.69096 0.00394 16 -0.70891 -0.70716 -0.00175 18 -0.72418 -0.71939 -0.00479 20 -0.72750 -0.72216 -0.00534 22 -0.71781 -0.71419 -0.00362 24 -0.69828 -0.69910 0.00082 26 -0.67644 -0.68366 0.00721 28 -0.66274 -0.67466 0.01193 30 -0.66486 -0.67602 0.01116 32 -0.68156 -0.68715 0.00559 34 -0.70375 -0.70320 -0.00055 36 -0.72135 -0.71707 -0.00429 38 -0.83371 -0.83118 -0.00253 40 -0.81442 -0.80852 -0.00590 42 -0.76196 -0.75148 -0.01048 44 -0.69152 -0.68664 -0.00489 46 -0.63381 -0.64241 0.00861 48 -0.62624 -0.63705 0.01081 50 -0.67426 -0.67269 -0.00157 52 -0.74519 -0.73481 -0.01038 54 -0.80399 -0.79662 -0.00737 56 -0.83248 -0.82971 -0.00277 58 -0.82274 -0.81819 -0.00455 60 -0.77753 -0.76766 -0.00987 62 -0.70950 -0.70192 -0.00758 64 -0.64471 -0.65029 0.00558 66 -0.62236 -0.63434 0.01197 68 -0.65841 -0.66047 0.00206 70 -0.72756 -0.71813 -0.00943 72 -0.79162 -0.78286 -0.00876 74 -0.82880 -0.82533 -0.00346 76 -0.88151 -0.89017 0.00866 78 -0.82552 -0.82673 0.00121 80 -0.73316 -0.72899 -0.00417 82 -0.63999 -0.64075 0.00076 84 -0.59744 -0.60038 0.00293 86 -0.62313 -0.62505 0.00192 88 -0.70794 -0.70430 -0.00364 90 -0.80481 -0.80390 -0.00092 92 -0.87225 -0.87955 0.00729 94 -0.88717 -0.89667 0.00951 96 -0.84392 -0.84734 0.00342 98 -0.75814 -0.75431 -0.00384 100 -0.66034 -0.65955 -0.00079 102 -0.60172 -0.60459 0.00287 104 -0.61029 -0.61288 0.00259 106 -0.68333 -0.68093 -0.00240 108 -0.78220 -0.77952 -0.00269 110 -0.85962 -0.86513 0.00551 112 -0.87051 -0.86811 -0.00239 114 -0.84378 -0.84516 0.00138 116 -0.77520 -0.77887 0.00366 118 -0.68770 -0.68786 0.00016 120 -0.62031 -0.61559 -0.00473 122 -0.61175 -0.60623 -0.00552 124 -0.66712 -0.66600 -0.00113 126 -0.75396 -0.75711 0.00315 128 -0.82975 -0.83234 0.00259 130 -0.86876 -0.86668 -0.00208 132 -0.85517 -0.85519 0.00002 134 -0.79515 -0.79893 0.00379 136 -0.70954 -0.71088 0.00134 138 -0.63276 -0.62909 -0.00367 140 -0.60739 -0.60145 -0.00594 142 -0.64857 -0.64613 -0.00244 144 -0.73186 -0.73422 0.00236 146 -0.81343 -0.81686 0.00343 148 -0.86359 -0.86237 -0.00122 150 -0.79104 -0.78352 -0.00751 152 -0.78381 -0.78528 0.00147 154 -0.75142 -0.75181 0.00039 156 -0.68526 -0.68275 -0.00251 158 -0.63231 -0.63849 0.00618 160 -0.66690 -0.66649 -0.00041 162 -0.73772 -0.73626 -0.00146 164 -0.77882 -0.78143 0.00261 166 -0.79039 -0.78508 -0.00531 168 -0.79136 -0.78232 -0.00904 170 -0.78714 -0.78670 -0.00044 172 -0.76279 -0.76476 0.00197 174 -0.70401 -0.70062 -0.00339 176 -0.63873 -0.64348 0.00475 178 -0.65076 -0.65306 0.00230 180 -0.72178 -0.71885 -0.00292 182 -0.77188 -0.77466 0.00278 184 -0.78920 -0.78639 -0.00282 186 -0.69167 -0.69915 0.00748 188 -0.72659 -0.72714 0.00055 190 -0.76782 -0.76693 -0.00089 192 -0.75709 -0.75570 -0.00140 194 -0.70731 -0.71118 0.00387 196 -0.69764 -0.70365 0.00602 198 -0.74623 -0.74500 -0.00124 200 -0.77060 -0.76995 -0.00065 202 -0.73998 -0.73912 -0.00086 204 -0.69437 -0.70117 0.00680 206 -0.71333 -0.71602 0.00269 208 -0.76149 -0.76021 -0.00127 210 -0.76508 -0.76399 -0.00109 212 -0.71983 -0.72139 0.00156 214 -0.69235 -0.69966 0.00730 216 -0.73337 -0.73311 -0.00027 218 -0.76967 -0.76893 -0.00074 220 -0.75198 -0.75058 -0.00140 222 -0.70201 -0.70702 0.00501 224 -0.64412 -0.64774 0.00361 226 -0.71308 -0.70977 -0.00331 228 -0.76762 -0.77011 0.00249 230 -0.78831 -0.78672 -0.00159 232 -0.79143 -0.78199 -0.00944 234 -0.78988 -0.78581 -0.00407 236 -0.77561 -0.77843 0.00282 238 -0.73001 -0.72773 -0.00228 240 -0.65843 -0.65936 0.00093 242 -0.63475 -0.64038 0.00563 244 -0.69468 -0.69156 -0.00312 246 -0.75740 -0.75865 0.00125 248 -0.78566 -0.78625 0.00059 250 -0.79123 -0.78285 -0.00838 252 -0.79077 -0.78429 -0.00647 254 -0.78154 -0.78369 0.00215 256 -0.74486 -0.74432 -0.00054 258 -0.67592 -0.67434 -0.00158 260 -0.60684 -0.60084 -0.00600 262 -0.64028 -0.63721 -0.00307 264 -0.72068 -0.72256 0.00187 266 -0.80451 -0.80819 0.00367 268 -0.85977 -0.85913 -0.00063 270 -0.86659 -0.86488 -0.00171 272 -0.82186 -0.82492 0.00307 274 -0.74298 -0.74576 0.00278 276 -0.65755 -0.65576 -0.00179 278 -0.60903 -0.60325 -0.00578 280 -0.62608 -0.62185 -0.00423 282 -0.69851 -0.69928 0.00077 284 -0.78536 -0.78914 0.00378 286 -0.84982 -0.85052 0.00070 288 -0.87007 -0.86776 -0.00231 290 -0.83707 -0.83909 0.00202 292 -0.76472 -0.76817 0.00345 294 -0.67721 -0.67673 -0.00048 296 -0.61552 -0.61036 -0.00516 298 -0.60547 -0.60824 0.00277 300 -0.67157 -0.66995 -0.00161 302 -0.77032 -0.76697 -0.00335 304 -0.85213 -0.85662 0.00449 306 -0.88859 -0.89832 0.00972 308 -0.86634 -0.87279 0.00645 310 -0.79372 -0.79186 -0.00186 312 -0.69550 -0.69241 -0.00309 314 -0.61619 -0.61850 0.00232 316 -0.59904 -0.60196 0.00292 318 -0.64978 -0.64979 0.00002 320 -0.74573 -0.74161 -0.00412 322 -0.83504 -0.83735 0.00232 324 -0.88480 -0.89395 0.00915 326 -0.87732 -0.88535 0.00804 328 -0.81543 -0.81555 0.00012 330 -0.72053 -0.71652 -0.00401 332 -0.63108 -0.63248 0.00140 334 -0.62187 -0.63400 0.01212 336 -0.65125 -0.65510 0.00385 338 -0.71855 -0.70994 -0.00861 340 -0.78478 -0.77541 -0.00937 342 -0.82606 -0.82210 -0.00396 344 -0.83094 -0.82788 -0.00306 346 -0.79803 -0.78995 -0.00809 348 -0.73646 -0.72644 -0.01001 350 -0.66611 -0.66634 0.00023 352 -0.62382 -0.63536 0.01153 354 -0.63887 -0.64605 0.00718 356 -0.70046 -0.69414 -0.00632 358 -0.76991 -0.75966 -0.01025 360 -0.81885 -0.81366 -0.00520 362 -0.83340 -0.83081 -0.00259 364 -0.80946 -0.80283 -0.00663 366 -0.75370 -0.74318 -0.01053 368 -0.68276 -0.67947 -0.00329 370 -0.62958 -0.63941 0.00983 372 -0.66367 -0.67526 0.01159 374 -0.67895 -0.68536 0.00641 376 -0.70105 -0.70116 0.00012 378 -0.71966 -0.71569 -0.00397 380 -0.72781 -0.72242 -0.00539 382 -0.72286 -0.71830 -0.00456 384 -0.70637 -0.70520 -0.00117 386 -0.68426 -0.68902 0.00476 388 -0.66628 -0.67694 0.01066 390 -0.66206 -0.67423 0.01217 392 -0.67407 -0.68206 0.00799 394 -0.69548 -0.69704 0.00156 396 -0.71579 -0.71257 -0.00322 398 -0.72697 -0.72172 -0.00526 400 -0.72531 -0.72033 -0.00498 402 -0.71133 -0.70904 -0.00229 404 -0.68983 -0.69296 0.00312 406 -0.66980 -0.67923 0.00944 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.47429E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.47429E-02 0.12369E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.84964 -0.85035 0.00070 4 -0.84945 -0.85023 0.00077 6 -0.84938 -0.85018 0.00080 8 -0.84953 -0.85027 0.00074 10 -0.84967 -0.85037 0.00069 12 -0.84958 -0.85031 0.00073 14 -0.84940 -0.85019 0.00079 16 -0.84941 -0.85020 0.00079 18 -0.84960 -0.85032 0.00072 20 -0.84967 -0.85036 0.00069 22 -0.84950 -0.85026 0.00075 24 -0.84937 -0.85017 0.00080 26 -0.84948 -0.85024 0.00076 28 -0.84966 -0.85035 0.00070 30 -0.84962 -0.85033 0.00071 32 -0.84943 -0.85021 0.00078 34 -0.84938 -0.85018 0.00080 36 -0.84956 -0.85029 0.00073 38 -0.88345 -0.88203 -0.00142 40 -0.88123 -0.88038 -0.00085 42 -0.87805 -0.87803 -0.00002 44 -0.87895 -0.87869 -0.00026 46 -0.88249 -0.88132 -0.00118 48 -0.88309 -0.88176 -0.00133 50 -0.87980 -0.87932 -0.00048 52 -0.87781 -0.87785 0.00004 54 -0.88027 -0.87967 -0.00060 56 -0.88329 -0.88191 -0.00138 58 -0.88211 -0.88103 -0.00108 60 -0.87859 -0.87842 -0.00016 62 -0.87828 -0.87820 -0.00008 64 -0.88168 -0.88071 -0.00097 66 -0.88341 -0.88200 -0.00141 68 -0.88075 -0.88002 -0.00073 70 -0.87789 -0.87791 0.00002 72 -0.87936 -0.87899 -0.00037 74 -0.88282 -0.88156 -0.00126 76 -0.90605 -0.90539 -0.00065 78 -0.89491 -0.89561 0.00070 80 -0.89016 -0.89149 0.00133 82 -0.89940 -0.89954 0.00014 84 -0.90791 -0.90705 -0.00086 86 -0.90239 -0.90217 -0.00023 88 -0.89144 -0.89260 0.00116 90 -0.89242 -0.89345 0.00103 92 -0.90376 -0.90337 -0.00039 94 -0.90752 -0.90671 -0.00082 96 -0.89786 -0.89819 0.00033 98 -0.88990 -0.89126 0.00137 100 -0.89635 -0.89687 0.00052 102 -0.90690 -0.90615 -0.00075 104 -0.90499 -0.90446 -0.00053 106 -0.89359 -0.89446 0.00087 108 -0.89068 -0.89194 0.00126 110 -0.90093 -0.90088 -0.00005 112 -0.90151 -0.90169 0.00018 114 -0.89066 -0.89091 0.00025 116 -0.87530 -0.87560 0.00031 118 -0.87962 -0.87992 0.00030 120 -0.89685 -0.89706 0.00021 122 -0.89977 -0.89995 0.00019 124 -0.88376 -0.88404 0.00029 126 -0.87414 -0.87444 0.00030 128 -0.88603 -0.88631 0.00028 130 -0.90073 -0.90091 0.00018 132 -0.89497 -0.89519 0.00022 134 -0.87788 -0.87819 0.00030 136 -0.87643 -0.87673 0.00030 138 -0.89289 -0.89313 0.00023 140 -0.90131 -0.90149 0.00018 142 -0.88835 -0.88862 0.00026 144 -0.87453 -0.87483 0.00030 146 -0.88160 -0.88189 0.00029 148 -0.89846 -0.89866 0.00020 150 -0.86553 -0.86576 0.00023 152 -0.85017 -0.84946 -0.00071 154 -0.84376 -0.84260 -0.00116 156 -0.85630 -0.85600 -0.00030 158 -0.86816 -0.86851 0.00035 160 -0.86043 -0.86038 -0.00005 162 -0.84548 -0.84445 -0.00104 164 -0.84680 -0.84586 -0.00094 166 -0.86233 -0.86239 0.00006 168 -0.86761 -0.86794 0.00033 170 -0.85419 -0.85375 -0.00043 172 -0.84340 -0.84222 -0.00118 174 -0.85212 -0.85155 -0.00057 176 -0.86673 -0.86702 0.00029 178 -0.86405 -0.86420 0.00015 180 -0.84838 -0.84755 -0.00083 182 -0.84446 -0.84335 -0.00111 184 -0.85840 -0.85823 -0.00017 186 -0.83285 -0.83278 -0.00007 188 -0.82647 -0.82655 0.00008 190 -0.81740 -0.81771 0.00031 192 -0.81997 -0.82021 0.00024 194 -0.83011 -0.83010 0.00000 196 -0.83182 -0.83178 -0.00005 198 -0.82241 -0.82259 0.00018 200 -0.81671 -0.81704 0.00033 202 -0.82375 -0.82389 0.00015 204 -0.83239 -0.83233 -0.00006 206 -0.82901 -0.82903 0.00002 208 -0.81893 -0.81920 0.00027 210 -0.81807 -0.81836 0.00029 212 -0.82778 -0.82783 0.00005 214 -0.83273 -0.83266 -0.00007 216 -0.82512 -0.82523 0.00011 218 -0.81694 -0.81726 0.00033 220 -0.82113 -0.82134 0.00021 222 -0.83105 -0.83103 -0.00003 224 -0.81459 -0.81435 -0.00024 226 -0.80978 -0.81023 0.00046 228 -0.80773 -0.80850 0.00077 230 -0.81171 -0.81188 0.00017 232 -0.81540 -0.81505 -0.00036 234 -0.81301 -0.81299 -0.00002 236 -0.80828 -0.80896 0.00068 238 -0.80870 -0.80932 0.00062 240 -0.81360 -0.81350 -0.00010 242 -0.81524 -0.81490 -0.00033 244 -0.81105 -0.81132 0.00027 246 -0.80762 -0.80840 0.00078 248 -0.81040 -0.81076 0.00036 250 -0.81496 -0.81467 -0.00029 252 -0.81414 -0.81396 -0.00018 254 -0.80921 -0.80975 0.00054 256 -0.80796 -0.80869 0.00073 258 -0.81237 -0.81245 0.00007 260 -0.81729 -0.81728 -0.00001 262 -0.81610 -0.81586 -0.00024 264 -0.81438 -0.81384 -0.00054 266 -0.81486 -0.81441 -0.00046 268 -0.81678 -0.81667 -0.00011 270 -0.81710 -0.81705 -0.00004 272 -0.81533 -0.81495 -0.00038 274 -0.81424 -0.81368 -0.00056 276 -0.81558 -0.81525 -0.00033 278 -0.81720 -0.81718 -0.00002 280 -0.81657 -0.81642 -0.00015 282 -0.81467 -0.81418 -0.00049 284 -0.81450 -0.81398 -0.00052 286 -0.81634 -0.81615 -0.00019 288 -0.81727 -0.81726 -0.00001 290 -0.81584 -0.81556 -0.00028 292 -0.81429 -0.81373 -0.00056 294 -0.81509 -0.81467 -0.00042 296 -0.81695 -0.81688 -0.00007 298 -0.82686 -0.82748 0.00062 300 -0.82634 -0.82606 -0.00028 302 -0.82610 -0.82546 -0.00064 304 -0.82655 -0.82663 0.00008 306 -0.82694 -0.82772 0.00078 308 -0.82669 -0.82701 0.00032 310 -0.82617 -0.82562 -0.00055 312 -0.82622 -0.82574 -0.00047 314 -0.82676 -0.82719 0.00043 316 -0.82693 -0.82767 0.00075 318 -0.82648 -0.82643 -0.00005 320 -0.82609 -0.82543 -0.00066 322 -0.82641 -0.82624 -0.00017 324 -0.82690 -0.82759 0.00069 326 -0.82681 -0.82735 0.00053 328 -0.82627 -0.82589 -0.00038 330 -0.82613 -0.82553 -0.00060 332 -0.82663 -0.82683 0.00020 334 -0.83592 -0.83651 0.00059 336 -0.83587 -0.83622 0.00035 338 -0.83580 -0.83580 0.00000 340 -0.83582 -0.83592 0.00010 342 -0.83590 -0.83639 0.00048 344 -0.83591 -0.83647 0.00055 346 -0.83584 -0.83603 0.00019 348 -0.83579 -0.83577 -0.00002 350 -0.83585 -0.83609 0.00024 352 -0.83592 -0.83649 0.00057 354 -0.83589 -0.83634 0.00044 356 -0.83581 -0.83587 0.00006 358 -0.83581 -0.83583 0.00003 360 -0.83588 -0.83628 0.00040 362 -0.83592 -0.83651 0.00059 364 -0.83586 -0.83616 0.00029 366 -0.83580 -0.83578 -0.00001 368 -0.83583 -0.83597 0.00014 370 -0.83591 -0.83643 0.00052 372 -0.84125 -0.84088 -0.00037 374 -0.84125 -0.84086 -0.00039 376 -0.84125 -0.84085 -0.00040 378 -0.84125 -0.84086 -0.00038 380 -0.84125 -0.84088 -0.00037 382 -0.84125 -0.84087 -0.00038 384 -0.84125 -0.84085 -0.00040 386 -0.84125 -0.84085 -0.00040 388 -0.84125 -0.84087 -0.00038 390 -0.84125 -0.84088 -0.00037 392 -0.84125 -0.84086 -0.00039 394 -0.84125 -0.84084 -0.00040 396 -0.84125 -0.84086 -0.00039 398 -0.84125 -0.84088 -0.00037 400 -0.84125 -0.84088 -0.00037 402 -0.84125 -0.84085 -0.00040 404 -0.84125 -0.84085 -0.00040 406 -0.84125 -0.84087 -0.00038 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.52450E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.290 and MAX DIFF: 0.52450E-03 0.14182E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.68275E+00 0.00000E+00 -0.68275E+00 0.00000E+00 0 0 1 -0.53216E-01 0.15872E-16 -0.53216E-01 0.15872E-16 0 0 2 0.24188E-01 0.35957E-17 0.24188E-01 0.35957E-17 0 0 3 -0.39039E-02 0.12197E-16 -0.39039E-02 0.12197E-16 0 0 4 0.56421E-02 0.27408E-16 0.56421E-02 0.27408E-16 0 0 5 0.86346E-03 -0.15902E-16 0.86346E-03 -0.15902E-16 0 0 6 0.78890E-03 -0.59212E-17 0.78890E-03 -0.59212E-17 0 0 7 0.46879E-03 -0.22703E-16 0.46879E-03 -0.22703E-16 0 0 8 0.39815E-03 -0.59851E-17 0.39815E-03 -0.59851E-17 0 0 9 0.28846E-03 -0.24664E-16 0.28846E-03 -0.24664E-16 0 0 10 0.26068E-03 0.16923E-16 0.26068E-03 0.16923E-16 0 0 11 0.64263E-04 -0.95544E-17 0.64263E-04 -0.95544E-17 0 0 12 -0.16927E-04 0.13611E-16 -0.16927E-04 0.13611E-16 0 0 13 0.24062E-05 -0.19885E-16 0.24062E-05 -0.19885E-16 0 0 14 -0.58387E-04 0.19617E-16 -0.58387E-04 0.19617E-16 0 0 15 -0.18285E-04 0.49291E-16 -0.18285E-04 0.49291E-16 0 0 16 -0.74629E-05 -0.31345E-16 -0.74629E-05 -0.31345E-16 0 0 17 -0.21725E-04 0.36869E-18 -0.21725E-04 0.36869E-18 0 0 18 -0.32822E-05 -0.37624E-17 -0.32822E-05 -0.37624E-17 0 0 19 -0.10407E-04 0.16407E-16 -0.10407E-04 0.16407E-16 0 0 20 -0.15479E-04 0.68030E-17 -0.15479E-04 0.68030E-17 0 0 21 -0.79327E-05 0.84219E-17 -0.79327E-05 0.84219E-17 0 0 22 -0.13469E-04 0.19390E-16 -0.13469E-04 0.19390E-16 0 0 23 -0.12487E-04 0.45501E-17 -0.12487E-04 0.45501E-17 0 0 24 -0.93717E-05 0.21053E-16 -0.93717E-05 0.21053E-16 0 0 25 -0.12038E-04 -0.23808E-16 -0.12038E-04 -0.23808E-16 0 0 26 -0.10132E-04 0.16960E-16 -0.10132E-04 0.16960E-16 0 0 27 -0.90599E-05 -0.33898E-16 -0.90599E-05 -0.33898E-16 0 0 28 -0.98493E-05 0.28642E-16 -0.98493E-05 0.28642E-16 0 0 29 -0.83165E-05 -0.75771E-16 -0.83165E-05 -0.75771E-16 0 0 30 -0.78069E-05 0.79936E-16 -0.78069E-05 0.79936E-16 0 0 31 -0.76641E-05 0.98872E-16 -0.76641E-05 0.98872E-16 0 0 32 -0.65696E-05 -0.15674E-15 -0.65696E-05 -0.15674E-15 0 0 33 -0.61778E-05 0.59400E-16 -0.61778E-05 0.59400E-16 0 0 34 -0.57445E-05 -0.10356E-15 -0.57445E-05 -0.10356E-15 0 0 35 -0.50258E-05 0.45968E-16 -0.50258E-05 0.45968E-16 0 0 36 -0.46807E-05 -0.28497E-16 -0.46807E-05 -0.28497E-16 0 0 37 -0.42572E-05 -0.33779E-17 -0.42572E-05 -0.33779E-17 0 0 38 -0.37944E-05 0.12308E-16 -0.37944E-05 0.12308E-16 0 0 39 -0.35120E-05 -0.23590E-17 -0.35120E-05 -0.23590E-17 0 0 40 -0.31889E-05 -0.10212E-16 -0.31889E-05 -0.10212E-16 0 0 41 -0.28999E-05 0.66756E-17 -0.28999E-05 0.66756E-17 0 0 42 -0.26989E-05 0.14649E-16 -0.26989E-05 0.14649E-16 0 0 43 -0.24938E-05 -0.67528E-16 -0.24938E-05 -0.67528E-16 0 0 44 -0.23338E-05 0.89946E-16 -0.23338E-05 0.89946E-16 0 0 45 -0.22254E-05 -0.23801E-15 -0.22254E-05 -0.23801E-15 0 0 46 -0.21322E-05 0.26611E-15 -0.21322E-05 0.26611E-15 0 0 47 -0.20809E-05 0.10258E-15 -0.20809E-05 0.10258E-15 0 0 48 -0.20704E-05 0.00000E+00 -0.20704E-05 0.00000E+00 0 0 49 -0.20809E-05 -0.10971E-15 -0.20809E-05 -0.10971E-15 0 0 50 -0.21322E-05 -0.26261E-15 -0.21322E-05 -0.26261E-15 0 0 51 -0.22254E-05 0.23728E-15 -0.22254E-05 0.23728E-15 0 0 52 -0.23338E-05 -0.88877E-16 -0.23338E-05 -0.88877E-16 0 0 53 -0.24938E-05 0.66666E-16 -0.24938E-05 0.66666E-16 0 0 54 -0.26989E-05 -0.14638E-16 -0.26989E-05 -0.14638E-16 0 0 55 -0.28999E-05 -0.10439E-16 -0.28999E-05 -0.10439E-16 0 0 56 -0.31889E-05 0.11141E-16 -0.31889E-05 0.11141E-16 0 0 57 -0.35120E-05 -0.10099E-17 -0.35120E-05 -0.10099E-17 0 0 58 -0.37944E-05 -0.10977E-16 -0.37944E-05 -0.10977E-16 0 0 59 -0.42572E-05 0.83463E-18 -0.42572E-05 0.83463E-18 0 0 60 -0.46807E-05 0.28496E-16 -0.46807E-05 0.28496E-16 0 0 61 -0.50258E-05 -0.52154E-16 -0.50258E-05 -0.52154E-16 0 0 62 -0.57445E-05 0.10469E-15 -0.57445E-05 0.10469E-15 0 0 63 -0.61778E-05 -0.61731E-16 -0.61778E-05 -0.61731E-16 0 0 64 -0.65696E-05 0.15871E-15 -0.65696E-05 0.15871E-15 0 0 65 -0.76641E-05 -0.10288E-15 -0.76641E-05 -0.10288E-15 0 0 66 -0.78069E-05 -0.79915E-16 -0.78069E-05 -0.79915E-16 0 0 67 -0.83165E-05 0.70355E-16 -0.83165E-05 0.70355E-16 0 0 68 -0.98493E-05 -0.27079E-16 -0.98493E-05 -0.27079E-16 0 0 69 -0.90599E-05 0.32765E-16 -0.90599E-05 0.32765E-16 0 0 70 -0.10132E-04 -0.14821E-16 -0.10132E-04 -0.14821E-16 0 0 71 -0.12038E-04 0.15077E-16 -0.12038E-04 0.15077E-16 0 0 72 -0.93717E-05 -0.21053E-16 -0.93717E-05 -0.21053E-16 0 0 73 -0.12487E-04 -0.27550E-17 -0.12487E-04 -0.27550E-17 0 0 74 -0.13469E-04 -0.17252E-16 -0.13469E-04 -0.17252E-16 0 0 75 -0.79327E-05 -0.95553E-17 -0.79327E-05 -0.95553E-17 0 0 76 -0.15479E-04 -0.58984E-17 -0.15479E-04 -0.58984E-17 0 0 77 -0.10407E-04 -0.18204E-16 -0.10407E-04 -0.18204E-16 0 0 78 -0.32822E-05 0.37830E-17 -0.32822E-05 0.37830E-17 0 0 79 -0.21725E-04 -0.71753E-17 -0.21725E-04 -0.71753E-17 0 0 80 -0.74629E-05 0.33068E-16 -0.74629E-05 0.33068E-16 0 0 81 -0.18285E-04 -0.51684E-16 -0.18285E-04 -0.51684E-16 0 0 82 -0.58387E-04 -0.17926E-16 -0.58387E-04 -0.17926E-16 0 0 83 0.24062E-05 0.16028E-16 0.24062E-05 0.16028E-16 0 0 84 -0.16927E-04 -0.13609E-16 -0.16927E-04 -0.13609E-16 0 0 85 0.64263E-04 0.10284E-16 0.64263E-04 0.10284E-16 0 0 86 0.26068E-03 -0.16969E-16 0.26068E-03 -0.16969E-16 0 0 87 0.28846E-03 0.22796E-16 0.28846E-03 0.22796E-16 0 0 88 0.39815E-03 0.46527E-17 0.39815E-03 0.46527E-17 0 0 89 0.46879E-03 0.21047E-16 0.46879E-03 0.21047E-16 0 0 90 0.78890E-03 0.58698E-17 0.78890E-03 0.58698E-17 0 0 91 0.86346E-03 0.18267E-16 0.86346E-03 0.18267E-16 0 0 92 0.56421E-02 -0.30287E-16 0.56421E-02 -0.30287E-16 0 0 93 -0.39039E-02 -0.89824E-19 -0.39039E-02 -0.89824E-19 0 0 94 0.24188E-01 -0.19427E-16 0.24188E-01 -0.19427E-16 0 0 95 -0.53216E-01 0.32840E-16 -0.53216E-01 0.32840E-16 v-mean, v0,u0 (2.433405085195034E-002,-7.346595262459551E-018) (1.720118142042929E-003,-7.346595262459551E-018) (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 : -528.000795 1877.967614 SPHERE CHARGE L= 2 : -0.000047 -0.000145 SPHERE CHARGE L= 3 : 0.008079 0.005646 SPHERE CHARGE L= 4 : 0.000237 -0.000563 SPHERE CHARGE L= 4 : 0.000049 -0.000200 SPHERE CHARGE L= 5 : 0.000302 0.000256 SPHERE CHARGE L= 6 : 0.000014 0.000016 SPHERE CHARGE L= 6 : 0.000160 0.000183 SPHERE CHARGE TOTAL= -527.992002 SPHERE= 2 Fe L= 0 : -528.000795 1877.967614 SPHERE CHARGE L= 2 : -0.000047 -0.000145 SPHERE CHARGE L= 3 : 0.008079 0.005646 SPHERE CHARGE L= 4 : 0.000237 -0.000563 SPHERE CHARGE L= 4 : 0.000049 -0.000200 SPHERE CHARGE L= 5 : 0.000302 0.000256 SPHERE CHARGE L= 6 : 0.000014 0.000016 SPHERE CHARGE L= 6 : 0.000160 0.000183 SPHERE CHARGE TOTAL= -527.992002 SPHERE= 3 Te L= 0 : -2632.899715 10842.838439 SPHERE CHARGE L= 1 : 0.000353 -0.000364 SPHERE CHARGE L= 2 : 0.000010 -0.000269 SPHERE CHARGE L= 3 : 0.000054 -0.000305 SPHERE CHARGE L= 4 : 0.000114 0.000015 SPHERE CHARGE L= 4 : 0.000030 0.000008 SPHERE CHARGE L= 5 : 0.000010 0.000009 SPHERE CHARGE L= 5 : 0.000021 0.000021 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -2632.899117 SPHERE= 4 Te L= 0 : -2632.899715 10842.838439 SPHERE CHARGE L= 1 : 0.000353 -0.000364 SPHERE CHARGE L= 2 : 0.000010 -0.000269 SPHERE CHARGE L= 3 : 0.000054 -0.000305 SPHERE CHARGE L= 4 : 0.000114 0.000015 SPHERE CHARGE L= 4 : 0.000030 0.000008 SPHERE CHARGE L= 5 : 0.000010 0.000009 SPHERE CHARGE L= 5 : 0.000021 0.000021 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -2632.899117 PLANE WAVE CONTRIBUTION TOTAL= -0.333730 2. CONSTANT TERMS (H) SPHERE 1 Fe = -12.272290 SPHERE 2 Te = -70.783627 -------------------------------------------------------------------------------- TOTAL VALUE = -6405.171884 (H) :DEN : DENSITY INTEGRALS = -12810.343769 :DEN : DENSITY INTEGRALS = -12810.343769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40735 0.59853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13876 -0.40735 -0.73141 v5,v5c,v5x 0.08909 0.59853 -0.50944 :VZERY:v0,v0c,v0x -0.68275 0.00000 -0.68275 v5,v5c,v5x -0.68275 0.00000 -0.68275 :VZERX:v0,v0c,v0x 0.00594 0.70423 -0.69829 v5,v5c,v5x 0.00594 0.70423 -0.69829 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.8 100. 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: 0.1 2. PERCENT TIME XCPOT SPHERES : 1.3 47. PERCENT TIME XCPOT INTERST : 1.1 41. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.01 TIME REANALYSE : 0.1 4. PERCENT