-------------------------------------------------- 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 = 506 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 allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 60 60 80 Factor: 2.00 :FFT local FFT-parameters: 60 60 80 :FFT 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 = 0.268415323 0.000000000 L= 2 M= 0 SPHERE MM = 0.056910792 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 0.696477815 L= 4 M= 0 SPHERE MM = 0.350532564 0.000000000 L= 4 M= 4 SPHERE MM = 0.027693769 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.271508865 L= 6 M= 0 SPHERE MM = -0.154706030 0.000000000 L= 6 M= 4 SPHERE MM = 1.023522781 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 -0.696477815 L= 4 M=-4 SPHERE MM = 0.027693769 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.271508865 L= 6 M=-4 SPHERE MM = 1.023522781 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.664872766 0.000000000 L= 1 M= 0 SPHERE MM = 0.067960126 0.000000000 L= 2 M= 0 SPHERE MM = -0.027452803 0.000000000 L= 3 M= 0 SPHERE MM = -0.180936228 0.000000000 L= 4 M= 0 SPHERE MM = 0.142263976 0.000000000 L= 4 M= 4 SPHERE MM = -0.062953155 0.000000000 L= 5 M= 0 SPHERE MM = -0.033797107 0.000000000 L= 5 M= 4 SPHERE MM = 0.075146321 0.000000000 L= 6 M= 0 SPHERE MM = -0.029337376 0.000000000 L= 6 M= 4 SPHERE MM = -0.051521361 0.000000000 L= 4 M=-4 SPHERE MM = -0.062953155 0.000000000 L= 5 M=-4 SPHERE MM = 0.075146321 0.000000000 L= 6 M=-4 SPHERE MM = -0.051521361 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.736371737 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.066974606 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.686273859 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.422754438 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.024992495 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.258085652 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.152292659 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.010220539 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.686273859 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.024992495 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.258085652 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -1.010220539 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.250 0.250 0.267 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.293299059 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.058101929 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.027529802 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.183189827 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.140775291 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.062125888 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.032980738 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.073194564 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.028938874 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.051128771 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.062125888 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.073194564 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.051128771 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.004787060 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.010063814 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010203957 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.072221874 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.002701275 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.013423214 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.002413371 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.013302242 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010203957 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.002701275 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.013423214 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.013302242 0.000000000 ATOM= 2 Se Z=34.00 LM= 10 POSITION= 0.250 0.250 0.267 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.958171824 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.009858197 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000076999 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002253599 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001488686 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000827267 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000816369 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.001951757 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000398502 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000392591 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000827267 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.001951757 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000392591 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 = 0.31484E+00 :EFG001: EFG = 0.49046 *10**21 V / m**2 V20 TOT/SRF= 0.42475 -0.04981 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 -0.24523 0.00000 0.00000 -0.24523 0.00000 0.00000 0.00000 -0.24523 0.00000 0.00000 -0.24523 0.00000 0.00000 0.00000 0.49046 0.00000 0.00000 0.49046 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 = 0.12968E+00 :EFG002: EFG = -4.40419 *10**21 V / m**2 V20 TOT/SRF= -3.81414 0.00936 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 2.20210 0.00000 0.00000 2.20210 0.00000 0.00000 0.00000 2.20210 0.00000 0.00000 2.20210 0.00000 0.00000 0.00000 -4.40419 0.00000 0.00000 -4.40419 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 -0.71723 -0.71034 -0.00689 4 -0.70334 -0.69992 -0.00342 6 -0.68087 -0.68384 0.00297 8 -0.65974 -0.66930 0.00956 10 -0.64991 -0.66264 0.01273 12 -0.65592 -0.66671 0.01078 14 -0.67502 -0.67977 0.00475 16 -0.69820 -0.69617 -0.00203 18 -0.71495 -0.70860 -0.00635 20 -0.71863 -0.71141 -0.00721 22 -0.70792 -0.70331 -0.00461 24 -0.68680 -0.68801 0.00120 26 -0.66429 -0.67240 0.00811 28 -0.65094 -0.66333 0.01239 30 -0.65296 -0.66470 0.01174 32 -0.66944 -0.67592 0.00648 34 -0.69263 -0.69215 -0.00048 36 -0.71182 -0.70623 -0.00559 38 -0.84498 -0.83797 -0.00701 40 -0.82335 -0.81356 -0.00979 42 -0.76429 -0.75285 -0.01145 44 -0.68550 -0.68517 -0.00032 46 -0.62852 -0.63991 0.01139 48 -0.62196 -0.63447 0.01251 50 -0.66732 -0.67082 0.00350 52 -0.74528 -0.73531 -0.00997 54 -0.81166 -0.80080 -0.01085 56 -0.84360 -0.83638 -0.00722 58 -0.83268 -0.82396 -0.00871 60 -0.78190 -0.76996 -0.01194 62 -0.70514 -0.70099 -0.00415 64 -0.63837 -0.64791 0.00954 66 -0.61869 -0.63172 0.01303 68 -0.65141 -0.65830 0.00689 70 -0.72535 -0.71786 -0.00749 72 -0.79777 -0.78611 -0.01166 74 -0.83947 -0.83166 -0.00781 76 -0.91999 -0.92942 0.00943 78 -0.85272 -0.85350 0.00078 80 -0.74444 -0.74216 -0.00228 82 -0.64424 -0.64771 0.00347 84 -0.61048 -0.60648 -0.00400 86 -0.62954 -0.63153 0.00199 88 -0.71537 -0.71514 -0.00023 90 -0.82830 -0.82687 -0.00144 92 -0.90871 -0.91651 0.00780 94 -0.92692 -0.93737 0.01045 96 -0.87459 -0.87786 0.00327 98 -0.77361 -0.77033 -0.00328 100 -0.66385 -0.66734 0.00350 102 -0.61333 -0.61072 -0.00261 104 -0.61946 -0.61912 -0.00034 106 -0.68795 -0.69000 0.00204 108 -0.80178 -0.79885 -0.00293 110 -0.89342 -0.89911 0.00569 112 -0.93733 -0.94011 0.00278 114 -0.89993 -0.90263 0.00270 116 -0.80809 -0.80815 0.00006 118 -0.69864 -0.70048 0.00184 120 -0.63493 -0.62689 -0.00804 122 -0.62928 -0.61796 -0.01132 124 -0.67623 -0.67729 0.00106 126 -0.78055 -0.78050 -0.00005 128 -0.88064 -0.88294 0.00230 130 -0.93487 -0.93768 0.00281 132 -0.91578 -0.91864 0.00286 134 -0.83423 -0.83497 0.00074 136 -0.72444 -0.72589 0.00144 138 -0.64435 -0.64000 -0.00435 140 -0.62670 -0.61343 -0.01327 142 -0.65805 -0.65695 -0.00110 144 -0.75227 -0.75281 0.00055 146 -0.85855 -0.86015 0.00160 148 -0.92759 -0.93044 0.00286 150 -0.85919 -0.85208 -0.00711 152 -0.82621 -0.82411 -0.00210 154 -0.76612 -0.76629 0.00016 156 -0.69474 -0.69826 0.00353 158 -0.65423 -0.66199 0.00776 160 -0.67954 -0.68455 0.00501 162 -0.74821 -0.74879 0.00058 164 -0.81354 -0.81222 -0.00132 166 -0.85372 -0.84791 -0.00581 168 -0.86257 -0.85453 -0.00804 170 -0.83714 -0.83401 -0.00312 172 -0.78324 -0.78301 -0.00023 174 -0.71186 -0.71404 0.00218 176 -0.65864 -0.66592 0.00728 178 -0.66724 -0.67358 0.00634 180 -0.72994 -0.73114 0.00120 182 -0.79915 -0.79844 -0.00071 184 -0.84632 -0.84192 -0.00440 186 -0.74537 -0.74783 0.00246 188 -0.76113 -0.76153 0.00040 190 -0.78134 -0.78099 -0.00035 192 -0.77592 -0.77550 -0.00042 194 -0.75229 -0.75372 0.00143 196 -0.74799 -0.75004 0.00205 198 -0.77053 -0.77026 -0.00027 200 -0.78276 -0.78247 -0.00029 202 -0.76749 -0.76738 -0.00011 204 -0.74655 -0.74883 0.00227 206 -0.75501 -0.75609 0.00107 208 -0.77812 -0.77770 -0.00042 210 -0.77994 -0.77955 -0.00039 212 -0.75799 -0.75871 0.00072 214 -0.74567 -0.74808 0.00242 216 -0.76433 -0.76445 0.00012 218 -0.78228 -0.78197 -0.00031 220 -0.77337 -0.77299 -0.00037 222 -0.74993 -0.75169 0.00176 224 -0.66244 -0.66930 0.00687 226 -0.72083 -0.72247 0.00164 228 -0.79137 -0.79091 -0.00046 230 -0.84195 -0.83821 -0.00373 232 -0.86343 -0.85514 -0.00829 234 -0.85025 -0.84515 -0.00510 236 -0.80655 -0.80555 -0.00100 238 -0.73909 -0.73994 0.00085 240 -0.67297 -0.67868 0.00571 242 -0.65589 -0.66347 0.00758 244 -0.70312 -0.70594 0.00282 246 -0.77481 -0.77478 -0.00003 248 -0.83189 -0.82931 -0.00258 250 -0.86115 -0.85352 -0.00764 252 -0.85671 -0.85022 -0.00649 254 -0.82009 -0.81841 -0.00169 256 -0.75724 -0.75760 0.00036 258 -0.68683 -0.69110 0.00427 260 -0.62640 -0.61286 -0.01353 262 -0.65064 -0.64802 -0.00262 264 -0.73820 -0.73921 0.00100 266 -0.84664 -0.84781 0.00117 268 -0.92222 -0.92509 0.00287 270 -0.93182 -0.93465 0.00283 272 -0.86991 -0.87189 0.00198 274 -0.76644 -0.76661 0.00017 276 -0.66658 -0.66673 0.00015 278 -0.62765 -0.61513 -0.01251 280 -0.63913 -0.63294 -0.00619 282 -0.71119 -0.71295 0.00176 284 -0.82136 -0.82171 0.00035 286 -0.90833 -0.91113 0.00281 288 -0.93671 -0.93950 0.00279 290 -0.89067 -0.89321 0.00254 292 -0.79447 -0.79438 -0.00009 294 -0.68694 -0.68857 0.00163 296 -0.63168 -0.62188 -0.00979 298 -0.61594 -0.61440 -0.00154 300 -0.67539 -0.67832 0.00293 302 -0.78787 -0.78460 -0.00327 304 -0.88441 -0.88892 0.00451 306 -0.92867 -0.93938 0.01071 308 -0.90153 -0.90834 0.00680 310 -0.81528 -0.81298 -0.00230 312 -0.70135 -0.70230 0.00095 314 -0.62396 -0.62483 0.00087 316 -0.61153 -0.60807 -0.00346 318 -0.65344 -0.65712 0.00368 320 -0.75909 -0.75615 -0.00294 322 -0.86400 -0.86601 0.00201 324 -0.92402 -0.93404 0.01002 326 -0.91488 -0.92356 0.00869 328 -0.84080 -0.84041 -0.00039 330 -0.72980 -0.72846 -0.00134 332 -0.63629 -0.63917 0.00288 334 -0.61829 -0.63138 0.01309 336 -0.64451 -0.65282 0.00831 338 -0.71523 -0.70932 -0.00591 340 -0.79007 -0.77819 -0.01188 342 -0.83640 -0.82817 -0.00823 344 -0.84187 -0.83440 -0.00747 346 -0.80497 -0.79367 -0.01130 348 -0.73539 -0.72654 -0.00885 350 -0.65904 -0.66431 0.00527 352 -0.61992 -0.63276 0.01284 354 -0.63304 -0.64360 0.01057 356 -0.69519 -0.69293 -0.00227 358 -0.77330 -0.76149 -0.01181 360 -0.82832 -0.81908 -0.00924 362 -0.84463 -0.83757 -0.00706 364 -0.81779 -0.80745 -0.01034 366 -0.75494 -0.74410 -0.01084 368 -0.67617 -0.67779 0.00162 370 -0.62482 -0.63686 0.01204 372 -0.65183 -0.66393 0.01211 374 -0.66680 -0.67411 0.00731 376 -0.68974 -0.69009 0.00035 378 -0.70996 -0.70483 -0.00513 380 -0.71898 -0.71168 -0.00729 382 -0.71349 -0.70749 -0.00600 384 -0.69546 -0.69418 -0.00128 386 -0.67219 -0.67781 0.00563 388 -0.65433 -0.66563 0.01130 390 -0.65030 -0.66290 0.01260 392 -0.66193 -0.67079 0.00886 394 -0.68384 -0.68592 0.00208 396 -0.70571 -0.70167 -0.00404 398 -0.71804 -0.71097 -0.00708 400 -0.71620 -0.70955 -0.00665 402 -0.70083 -0.69808 -0.00275 404 -0.67793 -0.68178 0.00386 406 -0.65773 -0.66793 0.01020 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.54970E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.380 and MAX DIFF: 0.54970E-02 0.13533E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.90082 -0.90100 0.00017 4 -0.90068 -0.90090 0.00022 6 -0.90062 -0.90085 0.00024 8 -0.90074 -0.90094 0.00020 10 -0.90085 -0.90102 0.00017 12 -0.90078 -0.90096 0.00019 14 -0.90064 -0.90087 0.00023 16 -0.90065 -0.90088 0.00023 18 -0.90079 -0.90098 0.00018 20 -0.90084 -0.90101 0.00017 22 -0.90072 -0.90092 0.00021 24 -0.90062 -0.90085 0.00024 26 -0.90070 -0.90091 0.00021 28 -0.90083 -0.90101 0.00017 30 -0.90081 -0.90099 0.00018 32 -0.90066 -0.90089 0.00022 34 -0.90063 -0.90086 0.00023 36 -0.90076 -0.90095 0.00019 38 -0.93042 -0.92970 -0.00072 40 -0.92857 -0.92829 -0.00028 42 -0.92595 -0.92628 0.00034 44 -0.92669 -0.92685 0.00016 46 -0.92963 -0.92910 -0.00053 48 -0.93012 -0.92947 -0.00065 50 -0.92739 -0.92739 0.00000 52 -0.92575 -0.92613 0.00038 54 -0.92778 -0.92769 -0.00010 56 -0.93029 -0.92960 -0.00069 58 -0.92931 -0.92885 -0.00046 60 -0.92639 -0.92662 0.00023 62 -0.92614 -0.92643 0.00029 64 -0.92895 -0.92858 -0.00037 66 -0.93039 -0.92968 -0.00071 68 -0.92818 -0.92799 -0.00019 70 -0.92582 -0.92618 0.00037 72 -0.92703 -0.92711 0.00008 74 -0.92990 -0.92931 -0.00060 76 -0.95603 -0.95520 -0.00084 78 -0.94618 -0.94669 0.00051 80 -0.94206 -0.94311 0.00105 82 -0.95012 -0.95010 -0.00002 84 -0.95771 -0.95664 -0.00107 86 -0.95277 -0.95239 -0.00038 88 -0.94316 -0.94407 0.00091 90 -0.94401 -0.94481 0.00080 92 -0.95399 -0.95344 -0.00055 94 -0.95736 -0.95634 -0.00102 96 -0.94876 -0.94893 0.00017 98 -0.94183 -0.94291 0.00108 100 -0.94743 -0.94778 0.00035 102 -0.95680 -0.95586 -0.00094 104 -0.95509 -0.95439 -0.00070 106 -0.94502 -0.94569 0.00067 108 -0.94251 -0.94350 0.00099 110 -0.95147 -0.95127 -0.00020 112 -0.95865 -0.95847 -0.00018 114 -0.94864 -0.94879 0.00015 116 -0.93482 -0.93503 0.00022 118 -0.93866 -0.93892 0.00025 120 -0.95432 -0.95431 -0.00001 122 -0.95703 -0.95692 -0.00011 124 -0.94237 -0.94262 0.00025 126 -0.93379 -0.93399 0.00020 128 -0.94442 -0.94465 0.00023 130 -0.95792 -0.95777 -0.00015 132 -0.95260 -0.95264 0.00004 134 -0.93711 -0.93735 0.00024 136 -0.93582 -0.93605 0.00023 138 -0.95068 -0.95078 0.00010 140 -0.95847 -0.95830 -0.00017 142 -0.94654 -0.94673 0.00019 144 -0.93413 -0.93434 0.00021 146 -0.94043 -0.94069 0.00025 148 -0.95582 -0.95575 -0.00007 150 -0.92694 -0.92752 0.00058 152 -0.91244 -0.91200 -0.00044 154 -0.90646 -0.90546 -0.00100 156 -0.91819 -0.91823 0.00003 158 -0.92944 -0.93015 0.00070 160 -0.92210 -0.92240 0.00030 162 -0.90806 -0.90722 -0.00085 164 -0.90929 -0.90856 -0.00073 166 -0.92390 -0.92432 0.00042 168 -0.92893 -0.92961 0.00068 170 -0.91621 -0.91608 -0.00012 172 -0.90613 -0.90509 -0.00104 174 -0.91427 -0.91399 -0.00028 176 -0.92808 -0.92872 0.00064 178 -0.92553 -0.92604 0.00051 180 -0.91077 -0.91017 -0.00059 182 -0.90711 -0.90617 -0.00094 184 -0.92018 -0.92035 0.00017 186 -0.89058 -0.89034 -0.00024 188 -0.88387 -0.88376 -0.00011 190 -0.87426 -0.87441 0.00015 192 -0.87699 -0.87705 0.00006 194 -0.88770 -0.88751 -0.00019 196 -0.88950 -0.88928 -0.00022 198 -0.87957 -0.87956 -0.00001 200 -0.87352 -0.87370 0.00018 202 -0.88099 -0.88095 -0.00004 204 -0.89009 -0.88986 -0.00023 206 -0.88654 -0.88637 -0.00017 208 -0.87589 -0.87599 0.00010 210 -0.87497 -0.87510 0.00013 212 -0.88525 -0.88511 -0.00014 214 -0.89046 -0.89022 -0.00024 216 -0.88244 -0.88236 -0.00008 218 -0.87377 -0.87394 0.00017 220 -0.87823 -0.87825 0.00003 222 -0.88869 -0.88849 -0.00021 224 -0.86098 -0.86066 -0.00032 226 -0.85530 -0.85575 0.00046 228 -0.85288 -0.85369 0.00080 230 -0.85758 -0.85772 0.00014 232 -0.86194 -0.86149 -0.00045 234 -0.85911 -0.85904 -0.00007 236 -0.85353 -0.85424 0.00071 238 -0.85403 -0.85467 0.00064 240 -0.85981 -0.85965 -0.00017 242 -0.86174 -0.86132 -0.00042 244 -0.85680 -0.85704 0.00025 246 -0.85275 -0.85357 0.00082 248 -0.85603 -0.85638 0.00035 250 -0.86142 -0.86104 -0.00038 252 -0.86044 -0.86019 -0.00025 254 -0.85462 -0.85518 0.00055 256 -0.85315 -0.85391 0.00076 258 -0.85836 -0.85839 0.00003 260 -0.85267 -0.85286 0.00019 262 -0.85143 -0.85133 -0.00009 264 -0.84964 -0.84917 -0.00047 266 -0.85014 -0.84978 -0.00036 268 -0.85214 -0.85220 0.00007 270 -0.85247 -0.85261 0.00014 272 -0.85063 -0.85036 -0.00026 274 -0.84950 -0.84900 -0.00050 276 -0.85089 -0.85068 -0.00021 278 -0.85258 -0.85275 0.00017 280 -0.85192 -0.85194 0.00002 282 -0.84994 -0.84953 -0.00041 284 -0.84977 -0.84933 -0.00044 286 -0.85168 -0.85165 -0.00003 288 -0.85265 -0.85283 0.00018 290 -0.85116 -0.85101 -0.00015 292 -0.84955 -0.84906 -0.00049 294 -0.85037 -0.85006 -0.00032 296 -0.85232 -0.85243 0.00011 298 -0.85710 -0.85766 0.00057 300 -0.85678 -0.85645 -0.00033 302 -0.85663 -0.85594 -0.00070 304 -0.85691 -0.85694 0.00002 306 -0.85715 -0.85787 0.00072 308 -0.85700 -0.85726 0.00026 310 -0.85667 -0.85607 -0.00060 312 -0.85670 -0.85618 -0.00053 314 -0.85704 -0.85741 0.00038 316 -0.85714 -0.85783 0.00069 318 -0.85687 -0.85677 -0.00010 320 -0.85662 -0.85591 -0.00072 322 -0.85683 -0.85660 -0.00022 324 -0.85712 -0.85776 0.00064 326 -0.85707 -0.85755 0.00048 328 -0.85674 -0.85630 -0.00044 330 -0.85665 -0.85599 -0.00066 332 -0.85696 -0.85710 0.00014 334 -0.86606 -0.86655 0.00048 336 -0.86607 -0.86632 0.00025 338 -0.86609 -0.86600 -0.00009 340 -0.86608 -0.86609 0.00001 342 -0.86607 -0.86645 0.00038 344 -0.86606 -0.86651 0.00045 346 -0.86608 -0.86618 0.00010 348 -0.86609 -0.86597 -0.00011 350 -0.86608 -0.86622 0.00015 352 -0.86606 -0.86653 0.00047 354 -0.86607 -0.86641 0.00034 356 -0.86608 -0.86605 -0.00003 358 -0.86608 -0.86602 -0.00006 360 -0.86607 -0.86637 0.00029 362 -0.86606 -0.86654 0.00048 364 -0.86608 -0.86627 0.00020 366 -0.86609 -0.86598 -0.00010 368 -0.86608 -0.86613 0.00005 370 -0.86606 -0.86648 0.00042 372 -0.87294 -0.87273 -0.00021 374 -0.87295 -0.87271 -0.00024 376 -0.87295 -0.87271 -0.00024 378 -0.87295 -0.87272 -0.00023 380 -0.87294 -0.87274 -0.00021 382 -0.87295 -0.87273 -0.00022 384 -0.87295 -0.87271 -0.00024 386 -0.87295 -0.87271 -0.00024 388 -0.87295 -0.87273 -0.00022 390 -0.87294 -0.87273 -0.00021 392 -0.87295 -0.87272 -0.00023 394 -0.87295 -0.87271 -0.00024 396 -0.87295 -0.87272 -0.00023 398 -0.87294 -0.87273 -0.00021 400 -0.87295 -0.87273 -0.00021 402 -0.87295 -0.87271 -0.00024 404 -0.87295 -0.87271 -0.00024 406 -0.87295 -0.87272 -0.00022 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.44630E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.110 and MAX DIFF: 0.44630E-03 0.10895E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.69292E+00 0.00000E+00 -0.69292E+00 0.00000E+00 0 0 1 -0.74473E-01 0.48751E-16 -0.74473E-01 0.48751E-16 0 0 2 0.27297E-01 -0.42238E-16 0.27297E-01 -0.42238E-16 0 0 3 -0.10075E-02 -0.75791E-16 -0.10075E-02 -0.75791E-16 0 0 4 0.55619E-02 0.65429E-16 0.55619E-02 0.65429E-16 0 0 5 0.17446E-02 0.34935E-16 0.17446E-02 0.34935E-16 0 0 6 0.60864E-03 0.27028E-16 0.60864E-03 0.27028E-16 0 0 7 0.79644E-03 -0.37988E-16 0.79644E-03 -0.37988E-16 0 0 8 0.66500E-03 -0.45248E-16 0.66500E-03 -0.45248E-16 0 0 9 0.41016E-03 0.62617E-16 0.41016E-03 0.62617E-16 0 0 10 0.41673E-03 0.13508E-16 0.41673E-03 0.13508E-16 0 0 11 0.10117E-03 0.24228E-16 0.10117E-03 0.24228E-16 0 0 12 0.65219E-05 -0.52205E-16 0.65219E-05 -0.52205E-16 0 0 13 0.74537E-04 -0.76507E-16 0.74537E-04 -0.76507E-16 0 0 14 -0.31916E-04 0.64936E-16 -0.31916E-04 0.64936E-16 0 0 15 0.88371E-05 0.38093E-16 0.88371E-05 0.38093E-16 0 0 16 0.39586E-04 -0.35055E-17 0.39586E-04 -0.35055E-17 0 0 17 -0.61869E-08 -0.60069E-16 -0.61869E-08 -0.60069E-16 0 0 18 0.30035E-04 -0.56176E-16 0.30035E-04 -0.56176E-16 0 0 19 0.28536E-04 0.70150E-16 0.28536E-04 0.70150E-16 0 0 20 0.13406E-04 0.63229E-16 0.13406E-04 0.63229E-16 0 0 21 0.29094E-04 -0.16549E-16 0.29094E-04 -0.16549E-16 0 0 22 0.21575E-04 -0.57633E-16 0.21575E-04 -0.57633E-16 0 0 23 0.17009E-04 -0.25447E-16 0.17009E-04 -0.25447E-16 0 0 24 0.23174E-04 0.61169E-16 0.23174E-04 0.61169E-16 0 0 25 0.15743E-04 0.11618E-16 0.15743E-04 0.11618E-16 0 0 26 0.14236E-04 0.83087E-17 0.14236E-04 0.83087E-17 0 0 27 0.15093E-04 -0.62520E-16 0.15093E-04 -0.62520E-16 0 0 28 0.99571E-05 0.11776E-16 0.99571E-05 0.11776E-16 0 0 29 0.91767E-05 0.56301E-16 0.91767E-05 0.56301E-16 0 0 30 0.84637E-05 0.26564E-16 0.84637E-05 0.26564E-16 0 0 31 0.54274E-05 0.42841E-17 0.54274E-05 0.42841E-17 0 0 32 0.49874E-05 -0.10178E-15 0.49874E-05 -0.10178E-15 0 0 33 0.40829E-05 0.25800E-16 0.40829E-05 0.25800E-16 0 0 34 0.24863E-05 0.29033E-16 0.24863E-05 0.29033E-16 0 0 35 0.22146E-05 0.16994E-16 0.22146E-05 0.16994E-16 0 0 36 0.16076E-05 -0.11173E-16 0.16076E-05 -0.11173E-16 0 0 37 0.84874E-06 -0.13553E-15 0.84874E-06 -0.13553E-15 0 0 38 0.79243E-06 0.21119E-15 0.79243E-06 0.21119E-15 0 0 39 0.58401E-06 0.50262E-16 0.58401E-06 0.50262E-16 0 0 40 0.32725E-06 0.15946E-19 0.32725E-06 0.15946E-19 0 0 41 0.58401E-06 -0.54302E-16 0.58401E-06 -0.54302E-16 0 0 42 0.79243E-06 -0.21018E-15 0.79243E-06 -0.21018E-15 0 0 43 0.84874E-06 0.13108E-15 0.84874E-06 0.13108E-15 0 0 44 0.16076E-05 0.11397E-16 0.16076E-05 0.11397E-16 0 0 45 0.22146E-05 -0.19093E-16 0.22146E-05 -0.19093E-16 0 0 46 0.24863E-05 -0.28546E-16 0.24863E-05 -0.28546E-16 0 0 47 0.40829E-05 -0.24729E-16 0.40829E-05 -0.24729E-16 0 0 48 0.49874E-05 0.10178E-15 0.49874E-05 0.10178E-15 0 0 49 0.54274E-05 -0.10241E-16 0.54274E-05 -0.10241E-16 0 0 50 0.84637E-05 -0.25570E-16 0.84637E-05 -0.25570E-16 0 0 51 0.91767E-05 -0.57418E-16 0.91767E-05 -0.57418E-16 0 0 52 0.99571E-05 -0.11772E-16 0.99571E-05 -0.11772E-16 0 0 53 0.15093E-04 0.63694E-16 0.15093E-04 0.63694E-16 0 0 54 0.14236E-04 -0.79110E-17 0.14236E-04 -0.79110E-17 0 0 55 0.15743E-04 -0.10174E-16 0.15743E-04 -0.10174E-16 0 0 56 0.23174E-04 -0.61136E-16 0.23174E-04 -0.61136E-16 0 0 57 0.17009E-04 0.26426E-16 0.17009E-04 0.26426E-16 0 0 58 0.21575E-04 0.57875E-16 0.21575E-04 0.57875E-16 0 0 59 0.29094E-04 0.17488E-16 0.29094E-04 0.17488E-16 0 0 60 0.13406E-04 -0.63030E-16 0.13406E-04 -0.63030E-16 0 0 61 0.28536E-04 -0.71834E-16 0.28536E-04 -0.71834E-16 0 0 62 0.30035E-04 0.55556E-16 0.30035E-04 0.55556E-16 0 0 63 -0.61869E-08 0.55925E-16 -0.61869E-08 0.55925E-16 0 0 64 0.39586E-04 0.35055E-17 0.39586E-04 0.35055E-17 0 0 65 0.88371E-05 -0.37795E-16 0.88371E-05 -0.37795E-16 0 0 66 -0.31916E-04 -0.63935E-16 -0.31916E-04 -0.63935E-16 0 0 67 0.74537E-04 0.75671E-16 0.74537E-04 0.75671E-16 0 0 68 0.65219E-05 0.52185E-16 0.65219E-05 0.52185E-16 0 0 69 0.10117E-03 -0.27478E-16 0.10117E-03 -0.27478E-16 0 0 70 0.41673E-03 -0.13792E-16 0.41673E-03 -0.13792E-16 0 0 71 0.41016E-03 -0.60536E-16 0.41016E-03 -0.60536E-16 0 0 72 0.66500E-03 0.45199E-16 0.66500E-03 0.45199E-16 0 0 73 0.79644E-03 0.38512E-16 0.79644E-03 0.38512E-16 0 0 74 0.60864E-03 -0.26421E-16 0.60864E-03 -0.26421E-16 0 0 75 0.17446E-02 -0.33302E-16 0.17446E-02 -0.33302E-16 0 0 76 0.55619E-02 -0.65836E-16 0.55619E-02 -0.65836E-16 0 0 77 -0.10075E-02 0.77579E-16 -0.10075E-02 0.77579E-16 0 0 78 0.27297E-01 0.38402E-16 0.27297E-01 0.38402E-16 0 0 79 -0.74473E-01 -0.33111E-16 -0.74473E-01 -0.33111E-16 v-mean, v0,u0 (3.055421645297665E-002,-7.050875402434625E-018) (1.564214025908003E-003,-7.050875402434625E-018) (338.641387119193,0.000000000000000E+000) (-2.899000242706865E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -525.221868 1879.935493 SPHERE CHARGE L= 2 : 0.000186 0.000046 SPHERE CHARGE L= 3 : 0.008848 0.005175 SPHERE CHARGE L= 4 : 0.000322 -0.001152 SPHERE CHARGE L= 4 : -0.000002 -0.000010 SPHERE CHARGE L= 5 : 0.000076 0.000068 SPHERE CHARGE L= 6 : -0.000002 -0.000005 SPHERE CHARGE L= 6 : 0.000185 0.000170 SPHERE CHARGE TOTAL= -525.212255 SPHERE= 2 Fe L= 0 : -525.221868 1879.935493 SPHERE CHARGE L= 2 : 0.000186 0.000046 SPHERE CHARGE L= 3 : 0.008848 0.005175 SPHERE CHARGE L= 4 : 0.000322 -0.001152 SPHERE CHARGE L= 4 : -0.000002 -0.000010 SPHERE CHARGE L= 5 : 0.000076 0.000068 SPHERE CHARGE L= 6 : -0.000002 -0.000005 SPHERE CHARGE L= 6 : 0.000185 0.000170 SPHERE CHARGE TOTAL= -525.212255 SPHERE= 3 Se L= 0 : -1003.290826 3658.974484 SPHERE CHARGE L= 1 : 0.001766 0.001327 SPHERE CHARGE L= 2 : 0.000008 -0.000052 SPHERE CHARGE L= 3 : 0.000287 -0.000252 SPHERE CHARGE L= 4 : 0.000111 0.000078 SPHERE CHARGE L= 4 : 0.000053 0.000051 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000030 0.000040 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000006 0.000010 SPHERE CHARGE TOTAL= -1003.288561 SPHERE= 4 Se L= 0 : -1003.290826 3658.974484 SPHERE CHARGE L= 1 : 0.001766 0.001327 SPHERE CHARGE L= 2 : 0.000008 -0.000052 SPHERE CHARGE L= 3 : 0.000287 -0.000252 SPHERE CHARGE L= 4 : 0.000111 0.000078 SPHERE CHARGE L= 4 : 0.000053 0.000051 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000030 0.000040 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000006 0.000010 SPHERE CHARGE TOTAL= -1003.288561 PLANE WAVE CONTRIBUTION TOTAL= -0.264854 2. CONSTANT TERMS (H) SPHERE 1 Fe = -14.487524 SPHERE 2 Se = -40.183164 -------------------------------------------------------------------------------- TOTAL VALUE = -3111.937174 (H) :DEN : DENSITY INTEGRALS = -6223.874347 :DEN : DENSITY INTEGRALS = -6223.874347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42485 -0.65648 -0.76837 v5,v5c,v5x 0.17172 0.65083 -0.47910 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07542 0.75330 -0.67788 v5,v5c,v5x 0.07542 0.75330 -0.67788 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.4 100. 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 3. PERCENT TIME XCPOT SPHERES : 1.3 54. PERCENT TIME XCPOT INTERST : 0.8 34. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.05 0.00 TIME REANALYSE : 0.1 3. PERCENT