-------------------------------------------------- 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 = 889 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 = 0.205409147 0.000000000 L= 2 M= 0 SPHERE MM = 0.002845710 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.730574642 L= 4 M= 0 SPHERE MM = 0.365333794 0.000000000 L= 4 M= 4 SPHERE MM = -0.233304883 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.639691664 L= 6 M= 0 SPHERE MM = 0.342642228 0.000000000 L= 6 M= 4 SPHERE MM = 1.100522124 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.730574642 L= 4 M=-4 SPHERE MM = -0.233304883 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.639691664 L= 6 M=-4 SPHERE MM = 1.100522124 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.839267188 0.000000000 L= 1 M= 0 SPHERE MM = 0.051123658 0.000000000 L= 2 M= 0 SPHERE MM = -0.070357402 0.000000000 L= 3 M= 0 SPHERE MM = -0.168853530 0.000000000 L= 4 M= 0 SPHERE MM = 0.243571836 0.000000000 L= 4 M= 4 SPHERE MM = -0.085458588 0.000000000 L= 5 M= 0 SPHERE MM = -0.109381079 0.000000000 L= 5 M= 4 SPHERE MM = 0.111310841 0.000000000 L= 6 M= 0 SPHERE MM = 0.006847405 0.000000000 L= 6 M= 4 SPHERE MM = -0.081495220 0.000000000 L= 4 M=-4 SPHERE MM = -0.085458588 0.000000000 L= 5 M=-4 SPHERE MM = 0.111310841 0.000000000 L= 6 M=-4 SPHERE MM = -0.081495220 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.717086317 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.008775156 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.720947687 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.425816336 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.209100835 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.615810948 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.333415299 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.086419172 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.720947687 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.209100835 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.615810948 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -1.086419172 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.250 0.250 0.279 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.302357932 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.037210097 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.071488899 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.179779850 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.244412506 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.086580057 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.107793135 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.109443306 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.007165644 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.082152557 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.086580057 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.109443306 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.082152557 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.922495464 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.005929446 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009626956 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.060482542 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.024204048 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.023880716 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.009226930 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.014102952 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009626956 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.024204048 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.023880716 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.014102952 0.000000000 ATOM= 2 Te Z=52.00 LM= 10 POSITION= 0.250 0.250 0.279 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.141625120 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.013913561 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001131497 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.010926320 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000840670 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001121469 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001587944 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.001867535 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000318238 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000657338 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001121469 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.001867535 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000657338 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 = 0.40866E+00 :EFG001: EFG = -0.32970 *10**21 V / m**2 V20 TOT/SRF= -0.28553 0.01029 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 0.16485 0.00000 0.00000 0.16485 0.00000 0.00000 0.00000 0.16485 0.00000 0.00000 0.16485 0.00000 0.00000 0.00000 -0.32970 0.00000 0.00000 -0.32970 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 = 0.10667E+00 :EFG002: EFG = -8.36444 *10**21 V / m**2 V20 TOT/SRF= -7.24382 0.01391 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 4.18222 0.00000 0.00000 4.18222 0.00000 0.00000 0.00000 4.18222 0.00000 0.00000 4.18222 0.00000 0.00000 0.00000 -8.36444 0.00000 0.00000 -8.36444 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 -0.72506 -0.71960 -0.00546 4 -0.71286 -0.70979 -0.00306 6 -0.69252 -0.69460 0.00208 8 -0.67227 -0.68078 0.00851 10 -0.66231 -0.67443 0.01211 12 -0.66845 -0.67831 0.00986 14 -0.68705 -0.69074 0.00369 16 -0.70828 -0.70625 -0.00203 18 -0.72307 -0.71796 -0.00510 20 -0.72627 -0.72060 -0.00567 22 -0.71690 -0.71299 -0.00391 24 -0.69798 -0.69854 0.00056 26 -0.67675 -0.68373 0.00698 28 -0.66337 -0.67509 0.01172 30 -0.66544 -0.67640 0.01095 32 -0.68173 -0.68708 0.00535 34 -0.70328 -0.70247 -0.00082 36 -0.72033 -0.71573 -0.00459 38 -0.83117 -0.82829 -0.00288 40 -0.81234 -0.80672 -0.00562 42 -0.76162 -0.75211 -0.00951 44 -0.69383 -0.68945 -0.00438 46 -0.63793 -0.64634 0.00840 48 -0.63057 -0.64109 0.01051 50 -0.67716 -0.67589 -0.00127 52 -0.74549 -0.73607 -0.00943 54 -0.80221 -0.79536 -0.00685 56 -0.82996 -0.82689 -0.00307 58 -0.82045 -0.81593 -0.00452 60 -0.77662 -0.76765 -0.00898 62 -0.71116 -0.70428 -0.00688 64 -0.64852 -0.65404 0.00551 66 -0.62681 -0.63843 0.01162 68 -0.66182 -0.66398 0.00216 70 -0.72854 -0.71997 -0.00857 72 -0.79023 -0.78221 -0.00802 74 -0.82636 -0.82273 -0.00364 76 -0.88042 -0.88808 0.00766 78 -0.82578 -0.82765 0.00188 80 -0.73669 -0.73282 -0.00387 82 -0.64515 -0.64535 0.00020 84 -0.60200 -0.60472 0.00273 86 -0.62820 -0.62960 0.00140 88 -0.71219 -0.70852 -0.00366 90 -0.80576 -0.80569 -0.00008 92 -0.87131 -0.87802 0.00671 94 -0.88599 -0.89422 0.00824 96 -0.84363 -0.84738 0.00375 98 -0.76081 -0.75759 -0.00322 100 -0.66542 -0.66414 -0.00128 102 -0.60639 -0.60897 0.00258 104 -0.61517 -0.61735 0.00218 106 -0.68811 -0.68540 -0.00270 108 -0.78398 -0.78211 -0.00187 110 -0.85894 -0.86433 0.00539 112 -0.87084 -0.86827 -0.00257 114 -0.84501 -0.84660 0.00159 116 -0.77876 -0.78226 0.00351 118 -0.69160 -0.69116 -0.00045 120 -0.62169 -0.61730 -0.00439 122 -0.61258 -0.60766 -0.00491 124 -0.67056 -0.66893 -0.00163 126 -0.75793 -0.76072 0.00279 128 -0.83150 -0.83434 0.00284 130 -0.86915 -0.86693 -0.00222 132 -0.85600 -0.85611 0.00011 134 -0.79813 -0.80196 0.00383 136 -0.71370 -0.71443 0.00074 138 -0.63483 -0.63117 -0.00366 140 -0.60792 -0.60273 -0.00519 142 -0.65137 -0.64865 -0.00273 144 -0.73605 -0.73789 0.00184 146 -0.81579 -0.81941 0.00363 148 -0.86414 -0.86288 -0.00126 150 -0.79288 -0.78601 -0.00687 152 -0.78633 -0.78769 0.00136 154 -0.75319 -0.75360 0.00041 156 -0.68579 -0.68341 -0.00238 158 -0.63168 -0.63846 0.00679 160 -0.66714 -0.66690 -0.00024 162 -0.73916 -0.73779 -0.00137 164 -0.78128 -0.78375 0.00247 166 -0.79248 -0.78757 -0.00491 168 -0.79302 -0.78480 -0.00822 170 -0.78962 -0.78917 -0.00045 172 -0.76486 -0.76677 0.00192 174 -0.70483 -0.70157 -0.00326 176 -0.63832 -0.64353 0.00521 178 -0.65068 -0.65326 0.00258 180 -0.72290 -0.72010 -0.00280 182 -0.77418 -0.77686 0.00267 184 -0.79152 -0.78887 -0.00265 186 -0.69448 -0.70084 0.00636 188 -0.72823 -0.72850 0.00027 190 -0.76850 -0.76781 -0.00068 192 -0.75795 -0.75672 -0.00123 194 -0.70959 -0.71273 0.00314 196 -0.70025 -0.70529 0.00504 198 -0.74732 -0.74614 -0.00118 200 -0.77124 -0.77080 -0.00044 202 -0.74123 -0.74033 -0.00089 204 -0.69709 -0.70284 0.00575 206 -0.71541 -0.71751 0.00210 208 -0.76226 -0.76118 -0.00108 210 -0.76580 -0.76492 -0.00088 212 -0.72169 -0.72282 0.00113 214 -0.69514 -0.70135 0.00620 216 -0.73481 -0.73440 -0.00041 218 -0.77032 -0.76979 -0.00053 220 -0.75293 -0.75166 -0.00127 222 -0.70447 -0.70862 0.00415 224 -0.64387 -0.64785 0.00398 226 -0.71405 -0.71087 -0.00318 228 -0.76981 -0.77222 0.00241 230 -0.79072 -0.78920 -0.00152 232 -0.79304 -0.78446 -0.00858 234 -0.79209 -0.78830 -0.00379 236 -0.77800 -0.78070 0.00270 238 -0.73129 -0.72912 -0.00217 240 -0.65852 -0.65965 0.00114 242 -0.63421 -0.64038 0.00618 244 -0.69536 -0.69236 -0.00299 246 -0.75932 -0.76056 0.00124 248 -0.78818 -0.78870 0.00052 250 -0.79297 -0.78533 -0.00764 252 -0.79273 -0.78678 -0.00595 254 -0.78405 -0.78607 0.00202 256 -0.74647 -0.74599 -0.00048 258 -0.67631 -0.67487 -0.00144 260 -0.60733 -0.60210 -0.00522 262 -0.64272 -0.63951 -0.00322 264 -0.72489 -0.72619 0.00130 266 -0.80719 -0.81099 0.00380 268 -0.86044 -0.85984 -0.00060 270 -0.86705 -0.86524 -0.00181 272 -0.82390 -0.82720 0.00330 274 -0.74709 -0.74943 0.00234 276 -0.66068 -0.65849 -0.00220 278 -0.60967 -0.60459 -0.00508 280 -0.62779 -0.62374 -0.00405 282 -0.70257 -0.70272 0.00015 284 -0.78865 -0.79237 0.00373 286 -0.85084 -0.85170 0.00086 288 -0.87042 -0.86794 -0.00248 290 -0.83855 -0.84081 0.00226 292 -0.76850 -0.77169 0.00319 294 -0.68090 -0.67986 -0.00105 296 -0.61660 -0.61192 -0.00468 298 -0.61024 -0.61266 0.00242 300 -0.67652 -0.67450 -0.00202 302 -0.77254 -0.76992 -0.00262 304 -0.85163 -0.85623 0.00460 306 -0.88739 -0.89577 0.00838 308 -0.86551 -0.87161 0.00609 310 -0.79507 -0.79406 -0.00101 312 -0.70004 -0.69677 -0.00326 314 -0.62117 -0.62301 0.00184 316 -0.60365 -0.60632 0.00268 318 -0.65492 -0.65440 -0.00053 320 -0.74884 -0.74519 -0.00365 322 -0.83500 -0.83783 0.00283 324 -0.88366 -0.89165 0.00800 326 -0.87629 -0.88352 0.00723 328 -0.81601 -0.81691 0.00090 330 -0.72444 -0.72057 -0.00387 332 -0.63622 -0.63706 0.00084 334 -0.62633 -0.63809 0.01176 336 -0.65487 -0.65874 0.00387 338 -0.71988 -0.71204 -0.00783 340 -0.78362 -0.77508 -0.00854 342 -0.82369 -0.81965 -0.00404 344 -0.82846 -0.82514 -0.00331 346 -0.79644 -0.78899 -0.00745 348 -0.73710 -0.72799 -0.00910 350 -0.66927 -0.66971 0.00043 352 -0.62823 -0.63943 0.01120 354 -0.64285 -0.64989 0.00704 356 -0.70245 -0.69673 -0.00572 358 -0.76928 -0.75997 -0.00931 360 -0.81666 -0.81161 -0.00505 362 -0.83087 -0.82794 -0.00293 364 -0.80752 -0.80129 -0.00623 366 -0.75368 -0.74413 -0.00955 368 -0.68537 -0.68249 -0.00288 370 -0.63382 -0.64340 0.00957 372 -0.66429 -0.67566 0.01138 374 -0.67919 -0.68536 0.00618 376 -0.70066 -0.70052 -0.00015 378 -0.71870 -0.71442 -0.00428 380 -0.72658 -0.72086 -0.00572 382 -0.72179 -0.71692 -0.00487 384 -0.70583 -0.70439 -0.00144 386 -0.68436 -0.68888 0.00452 388 -0.66684 -0.67728 0.01044 390 -0.66271 -0.67468 0.01196 392 -0.67443 -0.68220 0.00777 394 -0.69526 -0.69657 0.00130 396 -0.71495 -0.71144 -0.00351 398 -0.72577 -0.72018 -0.00558 400 -0.72416 -0.71886 -0.00530 402 -0.71063 -0.70806 -0.00257 404 -0.68977 -0.69265 0.00288 406 -0.67026 -0.67948 0.00922 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.44510E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.44510E-02 0.12164E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85959 -0.86015 0.00056 4 -0.85945 -0.86006 0.00061 6 -0.85939 -0.86002 0.00063 8 -0.85951 -0.86010 0.00059 10 -0.85962 -0.86017 0.00055 12 -0.85955 -0.86012 0.00058 14 -0.85941 -0.86003 0.00062 16 -0.85942 -0.86004 0.00062 18 -0.85956 -0.86013 0.00057 20 -0.85961 -0.86017 0.00055 22 -0.85949 -0.86008 0.00060 24 -0.85939 -0.86002 0.00063 26 -0.85947 -0.86007 0.00060 28 -0.85961 -0.86016 0.00055 30 -0.85958 -0.86014 0.00056 32 -0.85943 -0.86005 0.00062 34 -0.85940 -0.86002 0.00063 36 -0.85953 -0.86011 0.00058 38 -0.88946 -0.88835 -0.00111 40 -0.88769 -0.88702 -0.00067 42 -0.88517 -0.88514 -0.00003 44 -0.88588 -0.88567 -0.00021 46 -0.88870 -0.88778 -0.00092 48 -0.88917 -0.88814 -0.00104 50 -0.88656 -0.88618 -0.00038 52 -0.88498 -0.88499 0.00002 54 -0.88693 -0.88646 -0.00048 56 -0.88933 -0.88825 -0.00108 58 -0.88839 -0.88755 -0.00084 60 -0.88559 -0.88546 -0.00014 62 -0.88535 -0.88528 -0.00008 64 -0.88805 -0.88730 -0.00076 66 -0.88943 -0.88833 -0.00110 68 -0.88731 -0.88674 -0.00057 70 -0.88504 -0.88504 0.00000 72 -0.88621 -0.88591 -0.00029 74 -0.88896 -0.88798 -0.00098 76 -0.90898 -0.90840 -0.00057 78 -0.89985 -0.90044 0.00059 80 -0.89599 -0.89708 0.00109 82 -0.90352 -0.90363 0.00012 84 -0.91051 -0.90975 -0.00076 86 -0.90597 -0.90578 -0.00020 88 -0.89703 -0.89799 0.00096 90 -0.89782 -0.89868 0.00085 92 -0.90710 -0.90676 -0.00034 94 -0.91020 -0.90947 -0.00072 96 -0.90226 -0.90253 0.00028 98 -0.89578 -0.89690 0.00112 100 -0.90102 -0.90146 0.00044 102 -0.90968 -0.90902 -0.00066 104 -0.90811 -0.90764 -0.00046 106 -0.89877 -0.89950 0.00073 108 -0.89641 -0.89745 0.00104 110 -0.90477 -0.90472 -0.00004 112 -0.90321 -0.90327 0.00007 114 -0.89406 -0.89429 0.00022 116 -0.88124 -0.88151 0.00027 118 -0.88483 -0.88511 0.00028 120 -0.89927 -0.89941 0.00014 122 -0.90173 -0.90183 0.00010 124 -0.88828 -0.88855 0.00027 126 -0.88028 -0.88054 0.00026 128 -0.89018 -0.89044 0.00026 130 -0.90254 -0.90262 0.00008 132 -0.89769 -0.89786 0.00017 134 -0.88339 -0.88366 0.00028 136 -0.88218 -0.88245 0.00027 138 -0.89594 -0.89613 0.00020 140 -0.90304 -0.90311 0.00007 142 -0.89213 -0.89237 0.00024 144 -0.88060 -0.88087 0.00027 146 -0.88648 -0.88676 0.00028 148 -0.90063 -0.90075 0.00012 150 -0.86931 -0.86955 0.00024 152 -0.85598 -0.85539 -0.00059 154 -0.85043 -0.84942 -0.00101 156 -0.86129 -0.86107 -0.00023 158 -0.87159 -0.87194 0.00035 160 -0.86488 -0.86488 0.00000 162 -0.85192 -0.85102 -0.00090 164 -0.85306 -0.85225 -0.00081 166 -0.86653 -0.86662 0.00009 168 -0.87112 -0.87145 0.00033 170 -0.85946 -0.85911 -0.00035 172 -0.85012 -0.84909 -0.00103 174 -0.85767 -0.85720 -0.00047 176 -0.87035 -0.87064 0.00029 178 -0.86802 -0.86820 0.00017 180 -0.85443 -0.85372 -0.00071 182 -0.85103 -0.85007 -0.00096 184 -0.86312 -0.86301 -0.00011 186 -0.83849 -0.83842 -0.00006 188 -0.83262 -0.83267 0.00005 190 -0.82422 -0.82448 0.00026 192 -0.82660 -0.82679 0.00019 194 -0.83597 -0.83595 -0.00002 196 -0.83754 -0.83750 -0.00005 198 -0.82886 -0.82899 0.00013 200 -0.82358 -0.82386 0.00028 202 -0.83010 -0.83020 0.00010 204 -0.83806 -0.83801 -0.00006 206 -0.83495 -0.83495 0.00000 208 -0.82564 -0.82586 0.00022 210 -0.82484 -0.82508 0.00024 212 -0.83382 -0.83385 0.00002 214 -0.83838 -0.83832 -0.00006 216 -0.83136 -0.83144 0.00008 218 -0.82379 -0.82407 0.00027 220 -0.82768 -0.82784 0.00016 222 -0.83684 -0.83680 -0.00003 224 -0.82040 -0.82016 -0.00023 226 -0.81583 -0.81623 0.00040 228 -0.81389 -0.81457 0.00067 230 -0.81767 -0.81780 0.00014 232 -0.82116 -0.82083 -0.00034 234 -0.81889 -0.81886 -0.00003 236 -0.81442 -0.81501 0.00060 238 -0.81481 -0.81536 0.00054 240 -0.81946 -0.81935 -0.00011 242 -0.82101 -0.82069 -0.00032 244 -0.81703 -0.81726 0.00023 246 -0.81379 -0.81448 0.00069 248 -0.81642 -0.81673 0.00031 250 -0.82075 -0.82047 -0.00028 252 -0.81996 -0.81979 -0.00017 254 -0.81529 -0.81576 0.00047 256 -0.81411 -0.81475 0.00064 258 -0.81829 -0.81834 0.00005 260 -0.82115 -0.82118 0.00003 262 -0.82023 -0.82005 -0.00018 264 -0.81890 -0.81843 -0.00047 266 -0.81928 -0.81889 -0.00039 268 -0.82076 -0.82069 -0.00006 270 -0.82100 -0.82100 -0.00001 272 -0.81964 -0.81932 -0.00031 274 -0.81880 -0.81831 -0.00049 276 -0.81983 -0.81956 -0.00027 278 -0.82109 -0.82110 0.00001 280 -0.82060 -0.82050 -0.00010 282 -0.81913 -0.81871 -0.00042 284 -0.81900 -0.81855 -0.00045 286 -0.82042 -0.82028 -0.00014 288 -0.82113 -0.82116 0.00002 290 -0.82003 -0.81980 -0.00023 292 -0.81884 -0.81835 -0.00048 294 -0.81945 -0.81910 -0.00035 296 -0.82089 -0.82086 -0.00003 298 -0.82886 -0.82939 0.00053 300 -0.82869 -0.82845 -0.00024 302 -0.82862 -0.82805 -0.00056 304 -0.82876 -0.82883 0.00006 306 -0.82889 -0.82955 0.00066 308 -0.82881 -0.82908 0.00027 310 -0.82864 -0.82816 -0.00048 312 -0.82865 -0.82824 -0.00041 314 -0.82883 -0.82920 0.00037 316 -0.82888 -0.82952 0.00064 318 -0.82874 -0.82870 -0.00004 320 -0.82861 -0.82803 -0.00058 322 -0.82872 -0.82857 -0.00015 324 -0.82887 -0.82946 0.00059 326 -0.82885 -0.82930 0.00046 328 -0.82867 -0.82834 -0.00033 330 -0.82863 -0.82810 -0.00053 332 -0.82879 -0.82896 0.00017 334 -0.83668 -0.83717 0.00049 336 -0.83670 -0.83698 0.00029 338 -0.83672 -0.83672 0.00000 340 -0.83672 -0.83680 0.00008 342 -0.83669 -0.83709 0.00040 344 -0.83668 -0.83714 0.00046 346 -0.83671 -0.83687 0.00016 348 -0.83673 -0.83670 -0.00003 350 -0.83671 -0.83690 0.00020 352 -0.83668 -0.83715 0.00048 354 -0.83669 -0.83706 0.00037 356 -0.83672 -0.83677 0.00005 358 -0.83672 -0.83674 0.00002 360 -0.83669 -0.83702 0.00033 362 -0.83668 -0.83716 0.00049 364 -0.83670 -0.83694 0.00024 366 -0.83673 -0.83671 -0.00002 368 -0.83671 -0.83683 0.00012 370 -0.83668 -0.83712 0.00043 372 -0.84143 -0.84113 -0.00030 374 -0.84143 -0.84111 -0.00032 376 -0.84144 -0.84111 -0.00033 378 -0.84143 -0.84112 -0.00031 380 -0.84143 -0.84113 -0.00030 382 -0.84143 -0.84112 -0.00031 384 -0.84143 -0.84111 -0.00033 386 -0.84143 -0.84111 -0.00032 388 -0.84143 -0.84112 -0.00031 390 -0.84143 -0.84113 -0.00030 392 -0.84143 -0.84112 -0.00032 394 -0.84144 -0.84111 -0.00033 396 -0.84143 -0.84111 -0.00032 398 -0.84143 -0.84113 -0.00030 400 -0.84143 -0.84113 -0.00030 402 -0.84143 -0.84111 -0.00032 404 -0.84143 -0.84111 -0.00033 406 -0.84143 -0.84112 -0.00031 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.44109E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.290 and MAX DIFF: 0.44109E-03 0.11208E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.68537E+00 0.00000E+00 -0.68537E+00 0.00000E+00 0 0 1 -0.52864E-01 0.40914E-17 -0.52864E-01 0.40914E-17 0 0 2 0.24509E-01 0.61535E-17 0.24509E-01 0.61535E-17 0 0 3 -0.41998E-02 0.70125E-17 -0.41998E-02 0.70125E-17 0 0 4 0.56370E-02 -0.66263E-17 0.56370E-02 -0.66263E-17 0 0 5 0.75288E-03 -0.56312E-17 0.75288E-03 -0.56312E-17 0 0 6 0.77133E-03 0.47698E-17 0.77133E-03 0.47698E-17 0 0 7 0.44812E-03 0.22112E-16 0.44812E-03 0.22112E-16 0 0 8 0.36235E-03 0.13802E-16 0.36235E-03 0.13802E-16 0 0 9 0.26893E-03 0.15514E-17 0.26893E-03 0.15514E-17 0 0 10 0.24502E-03 0.11330E-16 0.24502E-03 0.11330E-16 0 0 11 0.69481E-04 -0.81253E-17 0.69481E-04 -0.81253E-17 0 0 12 -0.12138E-04 -0.29773E-16 -0.12138E-04 -0.29773E-16 0 0 13 -0.11186E-05 0.15112E-16 -0.11186E-05 0.15112E-16 0 0 14 -0.55993E-04 0.10327E-18 -0.55993E-04 0.10327E-18 0 0 15 -0.21039E-04 0.28964E-16 -0.21039E-04 0.28964E-16 0 0 16 -0.11454E-04 -0.54072E-16 -0.11454E-04 -0.54072E-16 0 0 17 -0.22303E-04 0.26429E-16 -0.22303E-04 0.26429E-16 0 0 18 -0.64764E-05 -0.64557E-17 -0.64764E-05 -0.64557E-17 0 0 19 -0.11893E-04 -0.18750E-16 -0.11893E-04 -0.18750E-16 0 0 20 -0.15707E-04 -0.88345E-17 -0.15707E-04 -0.88345E-17 0 0 21 -0.93321E-05 -0.97226E-18 -0.93321E-05 -0.97226E-18 0 0 22 -0.13311E-04 0.15619E-16 -0.13311E-04 0.15619E-16 0 0 23 -0.12329E-04 0.43762E-17 -0.12329E-04 0.43762E-17 0 0 24 -0.94849E-05 0.00000E+00 -0.94849E-05 0.00000E+00 0 0 25 -0.11197E-04 0.15091E-16 -0.11197E-04 0.15091E-16 0 0 26 -0.95178E-05 0.10738E-16 -0.95178E-05 0.10738E-16 0 0 27 -0.83640E-05 -0.14514E-16 -0.83640E-05 -0.14514E-16 0 0 28 -0.87207E-05 0.14838E-16 -0.87207E-05 0.14838E-16 0 0 29 -0.74077E-05 -0.56619E-16 -0.74077E-05 -0.56619E-16 0 0 30 -0.67854E-05 0.72905E-16 -0.67854E-05 0.72905E-16 0 0 31 -0.65214E-05 0.56488E-16 -0.65214E-05 0.56488E-16 0 0 32 -0.55826E-05 -0.11779E-15 -0.55826E-05 -0.11779E-15 0 0 33 -0.51308E-05 0.37695E-16 -0.51308E-05 0.37695E-16 0 0 34 -0.47062E-05 -0.84291E-16 -0.47062E-05 -0.84291E-16 0 0 35 -0.40850E-05 0.45801E-16 -0.40850E-05 0.45801E-16 0 0 36 -0.37282E-05 -0.29774E-16 -0.37282E-05 -0.29774E-16 0 0 37 -0.33518E-05 -0.71520E-17 -0.33518E-05 -0.71520E-17 0 0 38 -0.29511E-05 0.14804E-16 -0.29511E-05 0.14804E-16 0 0 39 -0.26836E-05 -0.17350E-17 -0.26836E-05 -0.17350E-17 0 0 40 -0.24081E-05 -0.16172E-16 -0.24081E-05 -0.16172E-16 0 0 41 -0.21596E-05 0.46105E-17 -0.21596E-05 0.46105E-17 0 0 42 -0.19798E-05 -0.82239E-19 -0.19798E-05 -0.82239E-19 0 0 43 -0.18089E-05 -0.39526E-16 -0.18089E-05 -0.39526E-16 0 0 44 -0.16727E-05 0.43469E-16 -0.16727E-05 0.43469E-16 0 0 45 -0.15785E-05 -0.14004E-15 -0.15785E-05 -0.14004E-15 0 0 46 -0.15022E-05 0.15937E-15 -0.15022E-05 0.15937E-15 0 0 47 -0.14589E-05 0.24114E-16 -0.14589E-05 0.24114E-16 0 0 48 -0.14486E-05 0.00000E+00 -0.14486E-05 0.00000E+00 0 0 49 -0.14589E-05 -0.30983E-16 -0.14589E-05 -0.30983E-16 0 0 50 -0.15022E-05 -0.15738E-15 -0.15022E-05 -0.15738E-15 0 0 51 -0.15785E-05 0.14020E-15 -0.15785E-05 0.14020E-15 0 0 52 -0.16727E-05 -0.41331E-16 -0.16727E-05 -0.41331E-16 0 0 53 -0.18089E-05 0.37462E-16 -0.18089E-05 0.37462E-16 0 0 54 -0.19798E-05 0.82239E-19 -0.19798E-05 0.82239E-19 0 0 55 -0.21596E-05 -0.86865E-17 -0.21596E-05 -0.86865E-17 0 0 56 -0.24081E-05 0.17502E-16 -0.24081E-05 0.17502E-16 0 0 57 -0.26836E-05 0.18187E-17 -0.26836E-05 0.18187E-17 0 0 58 -0.29511E-05 -0.14652E-16 -0.29511E-05 -0.14652E-16 0 0 59 -0.33518E-05 0.75797E-17 -0.33518E-05 0.75797E-17 0 0 60 -0.37282E-05 0.29773E-16 -0.37282E-05 0.29773E-16 0 0 61 -0.40850E-05 -0.48993E-16 -0.40850E-05 -0.48993E-16 0 0 62 -0.47062E-05 0.84048E-16 -0.47062E-05 0.84048E-16 0 0 63 -0.51308E-05 -0.39931E-16 -0.51308E-05 -0.39931E-16 0 0 64 -0.55826E-05 0.11830E-15 -0.55826E-05 0.11830E-15 0 0 65 -0.65214E-05 -0.57743E-16 -0.65214E-05 -0.57743E-16 0 0 66 -0.67854E-05 -0.72822E-16 -0.67854E-05 -0.72822E-16 0 0 67 -0.74077E-05 0.52304E-16 -0.74077E-05 0.52304E-16 0 0 68 -0.87207E-05 -0.13440E-16 -0.87207E-05 -0.13440E-16 0 0 69 -0.83640E-05 0.13831E-16 -0.83640E-05 0.13831E-16 0 0 70 -0.95178E-05 -0.80655E-17 -0.95178E-05 -0.80655E-17 0 0 71 -0.11197E-04 -0.16677E-16 -0.11197E-04 -0.16677E-16 0 0 72 -0.94849E-05 0.00000E+00 -0.94849E-05 0.00000E+00 0 0 73 -0.12329E-04 -0.59623E-17 -0.12329E-04 -0.59623E-17 0 0 74 -0.13311E-04 -0.15578E-16 -0.13311E-04 -0.15578E-16 0 0 75 -0.93321E-05 0.12763E-17 -0.93321E-05 0.12763E-17 0 0 76 -0.15707E-04 0.89168E-17 -0.15707E-04 0.89168E-17 0 0 77 -0.11893E-04 0.18711E-16 -0.11893E-04 0.18711E-16 0 0 78 -0.64764E-05 0.64557E-17 -0.64764E-05 0.64557E-17 0 0 79 -0.22303E-04 -0.32412E-16 -0.22303E-04 -0.32412E-16 0 0 80 -0.11454E-04 0.54438E-16 -0.11454E-04 0.54438E-16 0 0 81 -0.21039E-04 -0.29165E-16 -0.21039E-04 -0.29165E-16 0 0 82 -0.55993E-04 -0.90046E-18 -0.55993E-04 -0.90046E-18 0 0 83 -0.11186E-05 -0.91238E-17 -0.11186E-05 -0.91238E-17 0 0 84 -0.12138E-04 0.29774E-16 -0.12138E-04 0.29774E-16 0 0 85 0.69481E-04 0.48471E-17 0.69481E-04 0.48471E-17 0 0 86 0.24502E-03 -0.96205E-17 0.24502E-03 -0.96205E-17 0 0 87 0.26893E-03 -0.10257E-17 0.26893E-03 -0.10257E-17 0 0 88 0.36235E-03 -0.14363E-16 0.36235E-03 -0.14363E-16 0 0 89 0.44812E-03 -0.21480E-16 0.44812E-03 -0.21480E-16 0 0 90 0.77133E-03 -0.48521E-17 0.77133E-03 -0.48521E-17 0 0 91 0.75288E-03 0.66305E-17 0.75288E-03 0.66305E-17 0 0 92 0.56370E-02 0.46526E-17 0.56370E-02 0.46526E-17 0 0 93 -0.41998E-02 -0.96073E-17 -0.41998E-02 -0.96073E-17 0 0 94 0.24509E-01 -0.14974E-16 0.24509E-01 -0.14974E-16 0 0 95 -0.52864E-01 0.26745E-16 -0.52864E-01 0.26745E-16 v-mean, v0,u0 (2.464807951381346E-002,-1.112028258781759E-017) (1.807059526855198E-003,-1.112028258781759E-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 : -526.542535 1879.309042 SPHERE CHARGE L= 2 : -0.000044 -0.000140 SPHERE CHARGE L= 3 : 0.007625 0.005219 SPHERE CHARGE L= 4 : 0.000259 -0.000380 SPHERE CHARGE L= 4 : 0.000085 -0.000135 SPHERE CHARGE L= 5 : 0.000257 0.000232 SPHERE CHARGE L= 6 : 0.000013 0.000017 SPHERE CHARGE L= 6 : 0.000148 0.000176 SPHERE CHARGE TOTAL= -526.534192 SPHERE= 2 Fe L= 0 : -526.542535 1879.309042 SPHERE CHARGE L= 2 : -0.000044 -0.000140 SPHERE CHARGE L= 3 : 0.007625 0.005219 SPHERE CHARGE L= 4 : 0.000259 -0.000380 SPHERE CHARGE L= 4 : 0.000085 -0.000135 SPHERE CHARGE L= 5 : 0.000257 0.000232 SPHERE CHARGE L= 6 : 0.000013 0.000017 SPHERE CHARGE L= 6 : 0.000148 0.000176 SPHERE CHARGE TOTAL= -526.534192 SPHERE= 3 Te L= 0 : -2633.942847 10842.085081 SPHERE CHARGE L= 1 : 0.000809 0.000429 SPHERE CHARGE L= 2 : 0.000055 -0.000145 SPHERE CHARGE L= 3 : 0.000084 -0.000197 SPHERE CHARGE L= 4 : 0.000116 0.000048 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= -2633.941717 SPHERE= 4 Te L= 0 : -2633.942847 10842.085081 SPHERE CHARGE L= 1 : 0.000809 0.000429 SPHERE CHARGE L= 2 : 0.000055 -0.000145 SPHERE CHARGE L= 3 : 0.000084 -0.000197 SPHERE CHARGE L= 4 : 0.000116 0.000048 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= -2633.941717 PLANE WAVE CONTRIBUTION TOTAL= -0.350598 2. CONSTANT TERMS (H) SPHERE 1 Fe = -12.885395 SPHERE 2 Te = -70.330950 -------------------------------------------------------------------------------- TOTAL VALUE = -6404.518760 (H) :DEN : DENSITY INTEGRALS = -12809.037520 :DEN : DENSITY INTEGRALS = -12809.037520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48887 0.64101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22260 -0.48887 -0.73373 v5,v5c,v5x 0.12963 0.64101 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01097 0.71246 -0.70150 v5,v5c,v5x 0.01097 0.71246 -0.70150 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.5 100. 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 : 1.4 56. PERCENT TIME XCPOT INTERST : 0.9 36. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.04 0.00 TIME REANALYSE : 0.1 3. PERCENT