-------------------------------------------------- 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 = 26 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 = 0.241972313 0.000000000 L= 2 M= 0 SPHERE MM = 0.040805476 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.712293360 L= 4 M= 0 SPHERE MM = 0.332897748 0.000000000 L= 4 M= 4 SPHERE MM = 0.071898300 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.303711679 L= 6 M= 0 SPHERE MM = -0.146690049 0.000000000 L= 6 M= 4 SPHERE MM = 1.063518485 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.712293360 L= 4 M=-4 SPHERE MM = 0.071898300 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.303711679 L= 6 M=-4 SPHERE MM = 1.063518485 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.678629276 0.000000000 L= 1 M= 0 SPHERE MM = 0.061192399 0.000000000 L= 2 M= 0 SPHERE MM = -0.032152786 0.000000000 L= 3 M= 0 SPHERE MM = -0.192530854 0.000000000 L= 4 M= 0 SPHERE MM = 0.149313869 0.000000000 L= 4 M= 4 SPHERE MM = -0.068664709 0.000000000 L= 5 M= 0 SPHERE MM = -0.035319246 0.000000000 L= 5 M= 4 SPHERE MM = 0.085874968 0.000000000 L= 6 M= 0 SPHERE MM = -0.032754781 0.000000000 L= 6 M= 4 SPHERE MM = -0.065121586 0.000000000 L= 4 M=-4 SPHERE MM = -0.068664709 0.000000000 L= 5 M=-4 SPHERE MM = 0.085874968 0.000000000 L= 6 M=-4 SPHERE MM = -0.065121586 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.743159609 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.056093261 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.695923064 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.404379883 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.044101692 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.287257933 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.143913267 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.045503691 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.695923064 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.044101692 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.287257933 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -1.045503691 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.250 0.250 0.267 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.279403611 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.050850443 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.032695870 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.194879684 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.147466702 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.067734061 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.034294568 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.083543747 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.032201657 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.064468884 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.067734061 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.083543747 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.064468884 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.985131922 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.015287785 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.016370297 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.071482135 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.027796607 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.016453746 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.002776782 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.018014794 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.016370297 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.027796607 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.016453746 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.018014794 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.250 0.250 0.267 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.958032887 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.010341956 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000543084 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002348830 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001847167 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000930648 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001024678 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002331221 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000553123 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000652703 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000930648 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002331221 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000652703 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 = 0.34270E+00 :EFG001: EFG = 0.14725 *10**21 V / m**2 V20 TOT/SRF= 0.12752 -0.02544 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 -0.07362 0.00000 0.00000 -0.07362 0.00000 0.00000 0.00000 -0.07362 0.00000 0.00000 -0.07362 0.00000 0.00000 0.00000 0.14725 0.00000 0.00000 0.14725 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 = 0.11108E+00 :EFG002: EFG = -5.67087 *10**21 V / m**2 V20 TOT/SRF= -4.91112 0.00367 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 2.83543 0.00000 0.00000 2.83543 0.00000 0.00000 0.00000 2.83543 0.00000 0.00000 2.83543 0.00000 0.00000 0.00000 -5.67087 0.00000 0.00000 -5.67087 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 -0.72153 -0.71557 -0.00596 4 -0.70772 -0.70491 -0.00281 6 -0.68550 -0.68849 0.00300 8 -0.66466 -0.67367 0.00901 10 -0.65497 -0.66688 0.01192 12 -0.66090 -0.67103 0.01013 14 -0.67973 -0.68435 0.00462 16 -0.70263 -0.70108 -0.00155 18 -0.71926 -0.71379 -0.00547 20 -0.72292 -0.71666 -0.00625 22 -0.71227 -0.70838 -0.00389 24 -0.69135 -0.69275 0.00139 26 -0.66915 -0.67683 0.00768 28 -0.65598 -0.66759 0.01161 30 -0.65798 -0.66899 0.01101 32 -0.67422 -0.68042 0.00620 34 -0.69712 -0.69698 -0.00014 36 -0.71614 -0.71136 -0.00478 38 -0.84895 -0.84203 -0.00693 40 -0.82697 -0.81698 -0.00999 42 -0.76652 -0.75491 -0.01161 44 -0.68645 -0.68618 -0.00027 46 -0.62928 -0.64050 0.01122 48 -0.62272 -0.63503 0.01231 50 -0.66816 -0.67167 0.00351 52 -0.74709 -0.73705 -0.01004 54 -0.81503 -0.80391 -0.01112 56 -0.84755 -0.84039 -0.00716 58 -0.83646 -0.82764 -0.00882 60 -0.78456 -0.77237 -0.01219 62 -0.70628 -0.70220 -0.00408 64 -0.63915 -0.64856 0.00941 66 -0.61946 -0.63227 0.01281 68 -0.65221 -0.65903 0.00682 70 -0.72678 -0.71931 -0.00746 72 -0.80082 -0.78887 -0.01195 74 -0.84336 -0.83554 -0.00782 76 -0.92205 -0.93195 0.00990 78 -0.85422 -0.85412 -0.00010 80 -0.74335 -0.74115 -0.00221 82 -0.64276 -0.64660 0.00384 84 -0.60978 -0.60578 -0.00400 86 -0.62832 -0.63054 0.00222 88 -0.71384 -0.71397 0.00013 90 -0.82929 -0.82697 -0.00232 92 -0.91076 -0.91868 0.00792 94 -0.92895 -0.94013 0.01118 96 -0.87642 -0.87903 0.00261 98 -0.77318 -0.76959 -0.00359 100 -0.66217 -0.66614 0.00397 102 -0.61254 -0.60996 -0.00258 104 -0.61848 -0.61826 -0.00022 106 -0.68623 -0.68876 0.00253 108 -0.80209 -0.79849 -0.00361 110 -0.89542 -0.90081 0.00539 112 -0.93768 -0.94112 0.00344 114 -0.90025 -0.90286 0.00261 116 -0.80701 -0.80720 0.00018 118 -0.69739 -0.69957 0.00218 120 -0.63509 -0.62692 -0.00817 122 -0.62956 -0.61815 -0.01141 124 -0.67536 -0.67659 0.00123 126 -0.77909 -0.77941 0.00032 128 -0.88080 -0.88283 0.00203 130 -0.93522 -0.93862 0.00340 132 -0.91616 -0.91918 0.00302 134 -0.83363 -0.83423 0.00060 136 -0.72292 -0.72483 0.00191 138 -0.64425 -0.63981 -0.00444 140 -0.62703 -0.61371 -0.01332 142 -0.65759 -0.65650 -0.00109 144 -0.75064 -0.75169 0.00104 146 -0.85840 -0.85971 0.00131 148 -0.92796 -0.93123 0.00327 150 -0.85881 -0.85096 -0.00784 152 -0.82548 -0.82362 -0.00186 154 -0.76622 -0.76633 0.00011 156 -0.69519 -0.69831 0.00312 158 -0.65441 -0.66189 0.00748 160 -0.67985 -0.68455 0.00470 162 -0.74860 -0.74888 0.00028 164 -0.81284 -0.81190 -0.00094 166 -0.85325 -0.84692 -0.00634 168 -0.86223 -0.85334 -0.00889 170 -0.83647 -0.83334 -0.00312 172 -0.78299 -0.78296 -0.00003 174 -0.71242 -0.71413 0.00171 176 -0.65882 -0.66584 0.00702 178 -0.66746 -0.67353 0.00608 180 -0.73049 -0.73124 0.00075 182 -0.79862 -0.79827 -0.00035 184 -0.84575 -0.84108 -0.00467 186 -0.74297 -0.74623 0.00326 188 -0.76001 -0.76080 0.00079 190 -0.78203 -0.78152 -0.00051 192 -0.77612 -0.77567 -0.00045 194 -0.75044 -0.75249 0.00205 196 -0.74579 -0.74857 0.00278 198 -0.77025 -0.77010 -0.00015 200 -0.78358 -0.78309 -0.00049 202 -0.76694 -0.76704 0.00010 204 -0.74424 -0.74728 0.00304 206 -0.75338 -0.75501 0.00163 208 -0.77853 -0.77802 -0.00051 210 -0.78051 -0.77999 -0.00052 212 -0.75661 -0.75781 0.00120 214 -0.74329 -0.74649 0.00321 216 -0.76349 -0.76391 0.00041 218 -0.78306 -0.78256 -0.00050 220 -0.77334 -0.77300 -0.00033 222 -0.74788 -0.75033 0.00245 224 -0.66263 -0.66924 0.00661 226 -0.72140 -0.72257 0.00116 228 -0.79097 -0.79081 -0.00016 230 -0.84133 -0.83746 -0.00387 232 -0.86310 -0.85393 -0.00918 234 -0.84974 -0.84423 -0.00551 236 -0.80592 -0.80531 -0.00061 238 -0.73958 -0.74004 0.00046 240 -0.67323 -0.67866 0.00543 242 -0.65607 -0.66338 0.00731 244 -0.70364 -0.70601 0.00237 246 -0.77473 -0.77478 0.00005 248 -0.83118 -0.82873 -0.00245 250 -0.86080 -0.85236 -0.00844 252 -0.85629 -0.84916 -0.00713 254 -0.81936 -0.81801 -0.00136 256 -0.75750 -0.75767 0.00017 258 -0.68722 -0.69113 0.00391 260 -0.62673 -0.61316 -0.01357 262 -0.65037 -0.64770 -0.00267 264 -0.73660 -0.73810 0.00150 266 -0.84628 -0.84722 0.00094 268 -0.92260 -0.92576 0.00316 270 -0.93218 -0.93553 0.00335 272 -0.86993 -0.87161 0.00168 274 -0.76486 -0.76549 0.00063 276 -0.66592 -0.66615 0.00023 278 -0.62796 -0.61538 -0.01258 280 -0.63917 -0.63286 -0.00631 282 -0.70978 -0.71195 0.00217 284 -0.82052 -0.82086 0.00034 286 -0.90869 -0.91152 0.00284 288 -0.93706 -0.94049 0.00343 290 -0.89093 -0.89327 0.00234 292 -0.79317 -0.79334 0.00017 294 -0.68587 -0.68776 0.00188 296 -0.63191 -0.62200 -0.00991 298 -0.61507 -0.61360 -0.00147 300 -0.67367 -0.67710 0.00342 302 -0.78781 -0.78403 -0.00378 304 -0.88635 -0.89036 0.00402 306 -0.93070 -0.94220 0.01150 308 -0.90357 -0.91028 0.00671 310 -0.81594 -0.81284 -0.00311 312 -0.69969 -0.70108 0.00139 314 -0.62287 -0.62391 0.00105 316 -0.61080 -0.60735 -0.00345 318 -0.65185 -0.65596 0.00411 320 -0.75832 -0.75526 -0.00306 322 -0.86569 -0.86691 0.00122 324 -0.92606 -0.93670 0.01064 326 -0.91693 -0.92592 0.00899 328 -0.84207 -0.84077 -0.00130 330 -0.72846 -0.72735 -0.00111 332 -0.63493 -0.63812 0.00319 334 -0.61905 -0.63192 0.01287 336 -0.64529 -0.65351 0.00822 338 -0.71650 -0.71065 -0.00585 340 -0.79293 -0.78077 -0.01216 342 -0.84024 -0.83196 -0.00829 344 -0.84580 -0.83836 -0.00744 346 -0.80819 -0.79660 -0.01159 348 -0.73700 -0.72814 -0.00887 350 -0.65985 -0.66510 0.00524 352 -0.62068 -0.63331 0.01263 354 -0.63381 -0.64422 0.01041 356 -0.69623 -0.69403 -0.00220 358 -0.77574 -0.76372 -0.01202 360 -0.83203 -0.82263 -0.00940 362 -0.84860 -0.84162 -0.00699 364 -0.82129 -0.81072 -0.01058 366 -0.75695 -0.74600 -0.01095 368 -0.67706 -0.67871 0.00165 370 -0.62559 -0.63744 0.01185 372 -0.65686 -0.66820 0.01135 374 -0.67162 -0.67858 0.00695 376 -0.69426 -0.69488 0.00062 378 -0.71429 -0.70994 -0.00436 380 -0.72327 -0.71694 -0.00633 382 -0.71780 -0.71265 -0.00515 384 -0.69992 -0.69906 -0.00086 386 -0.67693 -0.68235 0.00542 388 -0.65933 -0.66993 0.01060 390 -0.65535 -0.66715 0.01180 392 -0.66682 -0.67519 0.00837 394 -0.68843 -0.69062 0.00219 396 -0.71007 -0.70670 -0.00337 398 -0.72234 -0.71621 -0.00613 400 -0.72050 -0.71476 -0.00574 402 -0.70523 -0.70304 -0.00220 404 -0.68259 -0.68640 0.00381 406 -0.66268 -0.67228 0.00960 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.55644E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.380 and MAX DIFF: 0.55644E-02 0.13568E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.89171 -0.89195 0.00024 4 -0.89152 -0.89182 0.00029 6 -0.89145 -0.89176 0.00032 8 -0.89160 -0.89187 0.00027 10 -0.89174 -0.89197 0.00023 12 -0.89165 -0.89190 0.00025 14 -0.89147 -0.89178 0.00031 16 -0.89148 -0.89179 0.00031 18 -0.89167 -0.89192 0.00025 20 -0.89174 -0.89196 0.00023 22 -0.89157 -0.89185 0.00028 24 -0.89144 -0.89176 0.00032 26 -0.89155 -0.89183 0.00029 28 -0.89173 -0.89196 0.00023 30 -0.89169 -0.89193 0.00024 32 -0.89150 -0.89180 0.00030 34 -0.89145 -0.89177 0.00032 36 -0.89162 -0.89189 0.00026 38 -0.92457 -0.92365 -0.00092 40 -0.92225 -0.92188 -0.00038 42 -0.91894 -0.91935 0.00041 44 -0.91988 -0.92006 0.00019 46 -0.92357 -0.92289 -0.00069 48 -0.92420 -0.92337 -0.00083 50 -0.92077 -0.92074 -0.00003 52 -0.91869 -0.91916 0.00047 54 -0.92126 -0.92112 -0.00014 56 -0.92440 -0.92352 -0.00088 58 -0.92317 -0.92258 -0.00059 60 -0.91950 -0.91978 0.00028 62 -0.91919 -0.91954 0.00035 64 -0.92273 -0.92224 -0.00049 66 -0.92453 -0.92362 -0.00091 68 -0.92176 -0.92150 -0.00026 70 -0.91878 -0.91922 0.00045 72 -0.92030 -0.92039 0.00009 74 -0.92392 -0.92315 -0.00077 76 -0.95351 -0.95258 -0.00093 78 -0.94146 -0.94204 0.00057 80 -0.93637 -0.93759 0.00122 82 -0.94630 -0.94626 -0.00004 84 -0.95554 -0.95436 -0.00118 86 -0.94955 -0.94910 -0.00045 88 -0.93774 -0.93879 0.00105 90 -0.93879 -0.93970 0.00091 92 -0.95103 -0.95040 -0.00063 94 -0.95512 -0.95399 -0.00113 96 -0.94464 -0.94481 0.00017 98 -0.93609 -0.93735 0.00126 100 -0.94301 -0.94339 0.00038 102 -0.95444 -0.95339 -0.00105 104 -0.95236 -0.95157 -0.00079 106 -0.94004 -0.94080 0.00075 108 -0.93693 -0.93808 0.00115 110 -0.94795 -0.94771 -0.00025 112 -0.95802 -0.95796 -0.00006 114 -0.94611 -0.94628 0.00017 116 -0.92944 -0.92967 0.00023 118 -0.93411 -0.93436 0.00025 120 -0.95289 -0.95294 0.00005 122 -0.95610 -0.95608 -0.00002 124 -0.93858 -0.93883 0.00024 126 -0.92819 -0.92841 0.00022 128 -0.94105 -0.94128 0.00023 130 -0.95715 -0.95711 -0.00004 132 -0.95083 -0.95092 0.00009 134 -0.93223 -0.93248 0.00025 136 -0.93066 -0.93090 0.00024 138 -0.94855 -0.94868 0.00013 140 -0.95780 -0.95775 -0.00005 142 -0.94359 -0.94379 0.00020 144 -0.92861 -0.92884 0.00022 146 -0.93625 -0.93650 0.00025 148 -0.95466 -0.95468 0.00002 150 -0.92431 -0.92489 0.00058 152 -0.90749 -0.90699 -0.00050 154 -0.90054 -0.89944 -0.00110 156 -0.91417 -0.91417 0.00000 158 -0.92721 -0.92792 0.00071 160 -0.91870 -0.91899 0.00029 162 -0.90241 -0.90147 -0.00094 164 -0.90384 -0.90303 -0.00081 166 -0.92079 -0.92119 0.00041 168 -0.92661 -0.92729 0.00068 170 -0.91186 -0.91170 -0.00016 172 -0.90016 -0.89902 -0.00114 174 -0.90961 -0.90928 -0.00033 176 -0.92563 -0.92628 0.00064 178 -0.92268 -0.92318 0.00050 180 -0.90555 -0.90488 -0.00066 182 -0.90130 -0.90027 -0.00103 184 -0.91647 -0.91662 0.00015 186 -0.88549 -0.88519 -0.00030 188 -0.87824 -0.87814 -0.00010 190 -0.86792 -0.86811 0.00019 192 -0.87084 -0.87094 0.00010 194 -0.88237 -0.88216 -0.00021 196 -0.88432 -0.88406 -0.00026 198 -0.87361 -0.87364 0.00002 200 -0.86713 -0.86735 0.00022 202 -0.87514 -0.87512 -0.00002 204 -0.88496 -0.88468 -0.00028 206 -0.88112 -0.88094 -0.00018 208 -0.86966 -0.86980 0.00013 210 -0.86868 -0.86885 0.00016 212 -0.87973 -0.87959 -0.00014 214 -0.88536 -0.88506 -0.00029 216 -0.87669 -0.87663 -0.00006 218 -0.86740 -0.86760 0.00021 220 -0.87217 -0.87223 0.00006 222 -0.88345 -0.88321 -0.00024 224 -0.85473 -0.85444 -0.00030 226 -0.84897 -0.84947 0.00050 228 -0.84653 -0.84738 0.00085 230 -0.85129 -0.85146 0.00017 232 -0.85570 -0.85527 -0.00043 234 -0.85284 -0.85280 -0.00004 236 -0.84719 -0.84794 0.00075 238 -0.84769 -0.84837 0.00068 240 -0.85355 -0.85341 -0.00014 242 -0.85550 -0.85510 -0.00040 244 -0.85049 -0.85078 0.00028 246 -0.84639 -0.84726 0.00087 248 -0.84971 -0.85011 0.00039 250 -0.85518 -0.85482 -0.00036 252 -0.85418 -0.85396 -0.00022 254 -0.84829 -0.84889 0.00060 256 -0.84679 -0.84761 0.00081 258 -0.85208 -0.85214 0.00006 260 -0.84778 -0.84794 0.00016 262 -0.84633 -0.84620 -0.00013 264 -0.84424 -0.84372 -0.00052 266 -0.84484 -0.84442 -0.00042 268 -0.84716 -0.84719 0.00003 270 -0.84755 -0.84766 0.00011 272 -0.84540 -0.84509 -0.00031 274 -0.84408 -0.84353 -0.00055 276 -0.84571 -0.84545 -0.00025 278 -0.84768 -0.84782 0.00014 280 -0.84691 -0.84689 -0.00002 282 -0.84460 -0.84414 -0.00046 284 -0.84440 -0.84390 -0.00050 286 -0.84663 -0.84656 -0.00007 288 -0.84776 -0.84791 0.00016 290 -0.84602 -0.84583 -0.00019 292 -0.84414 -0.84360 -0.00054 294 -0.84511 -0.84474 -0.00037 296 -0.84738 -0.84745 0.00008 298 -0.85414 -0.85475 0.00061 300 -0.85344 -0.85309 -0.00035 302 -0.85311 -0.85239 -0.00072 304 -0.85373 -0.85375 0.00002 306 -0.85425 -0.85503 0.00078 308 -0.85392 -0.85420 0.00028 310 -0.85320 -0.85258 -0.00062 312 -0.85327 -0.85272 -0.00054 314 -0.85400 -0.85440 0.00040 316 -0.85423 -0.85497 0.00074 318 -0.85363 -0.85353 -0.00010 320 -0.85309 -0.85235 -0.00074 322 -0.85353 -0.85330 -0.00023 324 -0.85419 -0.85487 0.00069 326 -0.85408 -0.85459 0.00051 328 -0.85335 -0.85289 -0.00045 330 -0.85314 -0.85247 -0.00068 332 -0.85383 -0.85398 0.00015 334 -0.86494 -0.86549 0.00055 336 -0.86487 -0.86516 0.00029 338 -0.86477 -0.86469 -0.00008 340 -0.86480 -0.86482 0.00002 342 -0.86491 -0.86535 0.00043 344 -0.86493 -0.86544 0.00051 346 -0.86483 -0.86495 0.00012 348 -0.86476 -0.86465 -0.00010 350 -0.86484 -0.86502 0.00017 352 -0.86494 -0.86546 0.00053 354 -0.86490 -0.86529 0.00039 356 -0.86479 -0.86477 -0.00002 358 -0.86477 -0.86472 -0.00005 360 -0.86489 -0.86523 0.00034 362 -0.86494 -0.86548 0.00054 364 -0.86486 -0.86509 0.00023 366 -0.86476 -0.86467 -0.00010 368 -0.86481 -0.86488 0.00007 370 -0.86492 -0.86540 0.00047 372 -0.87315 -0.87289 -0.00026 374 -0.87315 -0.87286 -0.00028 376 -0.87315 -0.87285 -0.00030 378 -0.87315 -0.87287 -0.00027 380 -0.87315 -0.87289 -0.00025 382 -0.87315 -0.87288 -0.00027 384 -0.87315 -0.87285 -0.00029 386 -0.87315 -0.87286 -0.00029 388 -0.87315 -0.87288 -0.00026 390 -0.87315 -0.87289 -0.00025 392 -0.87315 -0.87287 -0.00028 394 -0.87315 -0.87285 -0.00030 396 -0.87315 -0.87287 -0.00028 398 -0.87315 -0.87289 -0.00026 400 -0.87315 -0.87289 -0.00026 402 -0.87315 -0.87286 -0.00029 404 -0.87315 -0.87285 -0.00029 406 -0.87315 -0.87288 -0.00027 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.49138E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.110 and MAX DIFF: 0.49138E-03 0.12583E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.69068E+00 0.00000E+00 -0.69068E+00 0.00000E+00 0 0 1 -0.75817E-01 0.82502E-16 -0.75817E-01 0.82502E-16 0 0 2 0.27383E-01 -0.31826E-16 0.27383E-01 -0.31826E-16 0 0 3 -0.77099E-03 -0.75791E-16 -0.77099E-03 -0.75791E-16 0 0 4 0.56171E-02 0.59113E-16 0.56171E-02 0.59113E-16 0 0 5 0.18251E-02 0.20885E-16 0.18251E-02 0.20885E-16 0 0 6 0.59538E-03 0.42497E-17 0.59538E-03 0.42497E-17 0 0 7 0.81403E-03 -0.23691E-16 0.81403E-03 -0.23691E-16 0 0 8 0.67748E-03 -0.76704E-16 0.67748E-03 -0.76704E-16 0 0 9 0.39561E-03 0.84821E-16 0.39561E-03 0.84821E-16 0 0 10 0.41121E-03 0.15716E-16 0.41121E-03 0.15716E-16 0 0 11 0.82938E-04 0.21292E-16 0.82938E-04 0.21292E-16 0 0 12 -0.73536E-05 -0.25757E-16 -0.73536E-05 -0.25757E-16 0 0 13 0.77525E-04 -0.59533E-16 0.77525E-04 -0.59533E-16 0 0 14 -0.41191E-04 0.55067E-16 -0.41191E-04 0.55067E-16 0 0 15 0.76308E-05 0.11053E-16 0.76308E-05 0.11053E-16 0 0 16 0.43551E-04 -0.35055E-17 0.43551E-04 -0.35055E-17 0 0 17 -0.36452E-05 -0.49996E-16 -0.36452E-05 -0.49996E-16 0 0 18 0.32130E-04 -0.58842E-16 0.32130E-04 -0.58842E-16 0 0 19 0.30865E-04 0.73530E-16 0.30865E-04 0.73530E-16 0 0 20 0.12802E-04 0.63197E-16 0.12802E-04 0.63197E-16 0 0 21 0.32193E-04 -0.11303E-16 0.32193E-04 -0.11303E-16 0 0 22 0.23338E-04 -0.38654E-16 0.23338E-04 -0.38654E-16 0 0 23 0.18118E-04 -0.31569E-16 0.18118E-04 -0.31569E-16 0 0 24 0.26145E-04 0.64036E-16 0.26145E-04 0.64036E-16 0 0 25 0.17181E-04 0.21299E-17 0.17181E-04 0.21299E-17 0 0 26 0.15980E-04 0.33755E-16 0.15980E-04 0.33755E-16 0 0 27 0.17501E-04 -0.53201E-16 0.17501E-04 -0.53201E-16 0 0 28 0.11384E-04 -0.54604E-17 0.11384E-04 -0.54604E-17 0 0 29 0.11067E-04 0.41461E-16 0.11067E-04 0.41461E-16 0 0 30 0.10541E-04 0.29675E-16 0.10541E-04 0.29675E-16 0 0 31 0.69648E-05 0.14877E-16 0.69648E-05 0.14877E-16 0 0 32 0.69158E-05 -0.10178E-15 0.69158E-05 -0.10178E-15 0 0 33 0.59992E-05 -0.17387E-17 0.59992E-05 -0.17387E-17 0 0 34 0.41557E-05 0.46299E-16 0.41557E-05 0.46299E-16 0 0 35 0.41233E-05 0.25028E-16 0.41233E-05 0.25028E-16 0 0 36 0.34744E-05 -0.27619E-16 0.34744E-05 -0.27619E-16 0 0 37 0.25961E-05 -0.12320E-15 0.25961E-05 -0.12320E-15 0 0 38 0.26755E-05 0.21049E-15 0.26755E-05 0.21049E-15 0 0 39 0.24473E-05 0.38687E-16 0.24473E-05 0.38687E-16 0 0 40 0.21010E-05 0.32396E-19 0.21010E-05 0.32396E-19 0 0 41 0.24473E-05 -0.42617E-16 0.24473E-05 -0.42617E-16 0 0 42 0.26755E-05 -0.21073E-15 0.26755E-05 -0.21073E-15 0 0 43 0.25961E-05 0.12003E-15 0.25961E-05 0.12003E-15 0 0 44 0.34744E-05 0.27608E-16 0.34744E-05 0.27608E-16 0 0 45 0.41233E-05 -0.29196E-16 0.41233E-05 -0.29196E-16 0 0 46 0.41557E-05 -0.45009E-16 0.41557E-05 -0.45009E-16 0 0 47 0.59992E-05 -0.17058E-17 0.59992E-05 -0.17058E-17 0 0 48 0.69158E-05 0.10178E-15 0.69158E-05 0.10178E-15 0 0 49 0.69648E-05 -0.14629E-16 0.69648E-05 -0.14629E-16 0 0 50 0.10541E-04 -0.29327E-16 0.10541E-04 -0.29327E-16 0 0 51 0.11067E-04 -0.40112E-16 0.11067E-04 -0.40112E-16 0 0 52 0.11384E-04 0.55024E-17 0.11384E-04 0.55024E-17 0 0 53 0.17501E-04 0.51223E-16 0.17501E-04 0.51223E-16 0 0 54 0.15980E-04 -0.32771E-16 0.15980E-04 -0.32771E-16 0 0 55 0.17181E-04 -0.54595E-20 0.17181E-04 -0.54595E-20 0 0 56 0.26145E-04 -0.63988E-16 0.26145E-04 -0.63988E-16 0 0 57 0.18118E-04 0.31341E-16 0.18118E-04 0.31341E-16 0 0 58 0.23338E-04 0.39495E-16 0.23338E-04 0.39495E-16 0 0 59 0.32193E-04 0.12152E-16 0.32193E-04 0.12152E-16 0 0 60 0.12802E-04 -0.62994E-16 0.12802E-04 -0.62994E-16 0 0 61 0.30865E-04 -0.75973E-16 0.30865E-04 -0.75973E-16 0 0 62 0.32130E-04 0.58957E-16 0.32130E-04 0.58957E-16 0 0 63 -0.36452E-05 0.46026E-16 -0.36452E-05 0.46026E-16 0 0 64 0.43551E-04 0.35055E-17 0.43551E-04 0.35055E-17 0 0 65 0.76308E-05 -0.17126E-16 0.76308E-05 -0.17126E-16 0 0 66 -0.41191E-04 -0.53609E-16 -0.41191E-04 -0.53609E-16 0 0 67 0.77525E-04 0.58794E-16 0.77525E-04 0.58794E-16 0 0 68 -0.73536E-05 0.26125E-16 -0.73536E-05 0.26125E-16 0 0 69 0.82938E-04 -0.22473E-16 0.82938E-04 -0.22473E-16 0 0 70 0.41121E-03 -0.16007E-16 0.41121E-03 -0.16007E-16 0 0 71 0.39561E-03 -0.82108E-16 0.39561E-03 -0.82108E-16 0 0 72 0.67748E-03 0.76624E-16 0.67748E-03 0.76624E-16 0 0 73 0.81403E-03 0.23998E-16 0.81403E-03 0.23998E-16 0 0 74 0.59538E-03 -0.35711E-17 0.59538E-03 -0.35711E-17 0 0 75 0.18251E-02 -0.19346E-16 0.18251E-02 -0.19346E-16 0 0 76 0.56171E-02 -0.59716E-16 0.56171E-02 -0.59716E-16 0 0 77 -0.77099E-03 0.77845E-16 -0.77099E-03 0.77845E-16 0 0 78 0.27383E-01 0.26642E-16 0.27383E-01 0.26642E-16 0 0 79 -0.75817E-01 -0.62355E-16 -0.75817E-01 -0.62355E-16 v-mean, v0,u0 (3.036955253109203E-002,-6.483643950349521E-018) (1.507393778468469E-003,-6.483643950349521E-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 : -526.500712 1878.822924 SPHERE CHARGE L= 2 : 0.000036 -0.000248 SPHERE CHARGE L= 3 : 0.009285 0.005715 SPHERE CHARGE L= 4 : 0.000311 -0.001174 SPHERE CHARGE L= 4 : -0.000013 -0.000375 SPHERE CHARGE L= 5 : 0.000090 0.000074 SPHERE CHARGE L= 6 : -0.000002 -0.000004 SPHERE CHARGE L= 6 : 0.000198 0.000180 SPHERE CHARGE TOTAL= -526.490808 SPHERE= 2 Fe L= 0 : -526.500712 1878.822924 SPHERE CHARGE L= 2 : 0.000036 -0.000248 SPHERE CHARGE L= 3 : 0.009285 0.005715 SPHERE CHARGE L= 4 : 0.000311 -0.001174 SPHERE CHARGE L= 4 : -0.000013 -0.000375 SPHERE CHARGE L= 5 : 0.000090 0.000074 SPHERE CHARGE L= 6 : -0.000002 -0.000004 SPHERE CHARGE L= 6 : 0.000198 0.000180 SPHERE CHARGE TOTAL= -526.490808 SPHERE= 3 Se L= 0 : -1002.499737 3659.484147 SPHERE CHARGE L= 1 : 0.001118 0.000193 SPHERE CHARGE L= 2 : 0.000001 -0.000092 SPHERE CHARGE L= 3 : 0.000232 -0.000479 SPHERE CHARGE L= 4 : 0.000109 0.000056 SPHERE CHARGE L= 4 : 0.000052 0.000038 SPHERE CHARGE L= 5 : 0.000003 0.000003 SPHERE CHARGE L= 5 : 0.000032 0.000036 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000007 0.000010 SPHERE CHARGE TOTAL= -1002.498183 SPHERE= 4 Se L= 0 : -1002.499737 3659.484147 SPHERE CHARGE L= 1 : 0.001118 0.000193 SPHERE CHARGE L= 2 : 0.000001 -0.000092 SPHERE CHARGE L= 3 : 0.000232 -0.000479 SPHERE CHARGE L= 4 : 0.000109 0.000056 SPHERE CHARGE L= 4 : 0.000052 0.000038 SPHERE CHARGE L= 5 : 0.000003 0.000003 SPHERE CHARGE L= 5 : 0.000032 0.000036 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000007 0.000010 SPHERE CHARGE TOTAL= -1002.498183 PLANE WAVE CONTRIBUTION TOTAL= -0.255233 2. CONSTANT TERMS (H) SPHERE 1 Fe = -13.825713 SPHERE 2 Se = -40.652832 -------------------------------------------------------------------------------- TOTAL VALUE = -3112.711759 (H) :DEN : DENSITY INTEGRALS = -6225.423519 :DEN : DENSITY INTEGRALS = -6225.423519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59529 0.61272 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36327 -0.59529 -0.76797 v5,v5c,v5x 0.13818 0.61272 -0.47454 :VZERY:v0,v0c,v0x -0.69068 0.00000 -0.69068 v5,v5c,v5x -0.69068 0.00000 -0.69068 :VZERX:v0,v0c,v0x 0.07194 0.74644 -0.67451 v5,v5c,v5x 0.07194 0.74644 -0.67451 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.6 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 2. 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 51. PERCENT TIME XCPOT INTERST : 1.0 37. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.05 0.01 TIME REANALYSE : 0.1 4. PERCENT