-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: Fe30_M001 s-o calc. M|| -1.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 36 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.40825 0.70711 0.57735 -0.40825 0.70711 -0.57735 -0.81650 0.00000 0.57735 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 0 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 48 48 48 Factor: 2.00 :FFT local FFT-parameters: 48 48 48 :FFT allocation of cfft,cfft1,ust,fft: 10 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 7 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.284797020 0.000000000 L= 2 M= 0 SPHERE MM = -0.037275016 0.000000000 L= 4 M= 0 SPHERE MM = -0.412522493 0.000000000 L= 4 M= 3 SPHERE MM = 0.209110708 -0.000000000 L= 6 M= 0 SPHERE MM = -0.613515957 0.000000000 L= 6 M= 3 SPHERE MM = -0.232842520 0.000000000 L= 6 M= 6 SPHERE MM = -0.183467467 0.000000000 L= 4 M=-3 SPHERE MM = -0.209110708 0.000000000 L= 6 M=-3 SPHERE MM = 0.232842520 0.000000000 L= 6 M=-6 SPHERE MM = -0.183467467 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 7 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.698420135 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000512070 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.205472682 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.244604260 -0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.437450878 -0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.263134194 -0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.275196638 0.000000000 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.244604260 -0.000000000 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.263134194 -0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.275196638 -0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 7 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.983217156 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.037787087 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.207049812 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = -0.035493553 -0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.176065079 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.030291675 -0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.091729170 0.000000000 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = 0.035493553 -0.000000000 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.030291675 -0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.091729170 -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 =27.82516 amass, r0: 55.799999237060547 8.6655672646015442E-005 nuc: 41 TEST of density continuity (clm,rhopw) for atom 1 1 0.28790E+01 0.28769E+01 2 0.73209E-02 -0.12716E-03 3 0.37496E-01 0.27182E-01 4 0.39281E-01 0.45833E-01 5 0.21321E-01 0.17101E-01 6 -0.12284E-01 -0.14560E-01 7 0.10376E-01 0.15234E-01 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55735E+00 :EFG001: EFG = -0.99209 *10**21 V / m**2 V20 TOT/SRF= -0.85918 -0.00221 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 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 -0.99209 0.00000 0.00000 -0.99209 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 XC-potentials inside spheres (XCPOT1) Gauss-Legendre grid of 14 x 28 INDEX V-XC FIT DIFFERENCE 1 -0.84392 -0.84481 0.00090 2 -0.80981 -0.80923 -0.00058 4 -0.79283 -0.79292 0.00009 6 -0.83122 -0.83191 0.00070 8 -0.84418 -0.84507 0.00089 10 -0.77989 -0.77968 -0.00021 12 -0.76843 -0.76850 0.00007 14 -0.79246 -0.79210 -0.00036 16 -0.80995 -0.80934 -0.00062 18 -0.78900 -0.78910 0.00010 20 -0.82032 -0.82037 0.00005 22 -0.84415 -0.84504 0.00089 24 -0.78006 -0.77994 -0.00012 26 -0.77115 -0.77117 0.00002 28 -0.78770 -0.78768 -0.00002 30 -0.81033 -0.80962 -0.00071 32 -0.78030 -0.78050 0.00020 34 -0.79715 -0.79679 -0.00036 36 -0.84407 -0.84497 0.00089 38 -0.78077 -0.78086 0.00010 40 -0.78160 -0.78129 -0.00032 42 -0.78391 -0.78434 0.00043 44 -0.81081 -0.80999 -0.00081 46 -0.77231 -0.77265 0.00035 48 -0.78013 -0.78014 0.00001 50 -0.84399 -0.84488 0.00089 52 -0.78211 -0.78242 0.00031 54 -0.79974 -0.79920 -0.00055 56 -0.79505 -0.79511 0.00006 58 -0.81117 -0.81029 -0.00089 60 -0.76816 -0.76854 0.00038 62 -0.77557 -0.77554 -0.00003 64 -0.84393 -0.84482 0.00089 66 -0.78340 -0.78385 0.00045 68 -0.81605 -0.81590 -0.00015 70 -0.81252 -0.81243 -0.00009 72 -0.81123 -0.81034 -0.00090 74 -0.76762 -0.76800 0.00038 76 -0.77545 -0.77536 -0.00009 78 -0.84392 -0.84481 0.00090 80 -0.78363 -0.78410 0.00047 82 -0.81887 -0.81885 -0.00002 84 -0.81594 -0.81591 -0.00003 86 -0.81095 -0.81011 -0.00084 88 -0.77047 -0.77084 0.00037 90 -0.77749 -0.77754 0.00005 92 -0.84396 -0.84486 0.00089 94 -0.78260 -0.78297 0.00037 96 -0.80605 -0.80558 -0.00047 98 -0.80125 -0.80117 -0.00008 100 -0.81049 -0.80974 -0.00074 102 -0.77732 -0.77757 0.00025 104 -0.79006 -0.78981 -0.00025 106 -0.84405 -0.84494 0.00089 108 -0.78116 -0.78133 0.00017 110 -0.78708 -0.78663 -0.00045 112 -0.78583 -0.78621 0.00039 114 -0.81006 -0.80941 -0.00064 116 -0.78637 -0.78649 0.00012 118 -0.81304 -0.81282 -0.00022 120 -0.84413 -0.84502 0.00089 122 -0.78022 -0.78016 -0.00005 124 -0.77361 -0.77355 -0.00006 126 -0.78538 -0.78556 0.00019 128 -0.80983 -0.80924 -0.00059 130 -0.79238 -0.79247 0.00009 132 -0.82992 -0.83052 0.00060 134 -0.84417 -0.84506 0.00089 136 -0.77991 -0.77971 -0.00020 138 -0.76870 -0.76877 0.00007 140 -0.79182 -0.79150 -0.00032 142 -0.80988 -0.80928 -0.00060 144 -0.79106 -0.79115 0.00009 146 -0.82615 -0.82651 0.00036 148 -0.84416 -0.84505 0.00089 150 -0.77996 -0.77979 -0.00017 152 -0.76957 -0.76962 0.00005 154 -0.79008 -0.78988 -0.00020 156 -0.81018 -0.80951 -0.00067 158 -0.78339 -0.78354 0.00015 160 -0.80505 -0.80469 -0.00036 162 -0.84410 -0.84499 0.00089 164 -0.78045 -0.78047 0.00002 166 -0.77708 -0.77691 -0.00017 168 -0.78389 -0.78425 0.00036 170 -0.81065 -0.80987 -0.00078 172 -0.77461 -0.77492 0.00031 174 -0.78431 -0.78420 -0.00011 176 -0.84402 -0.84491 0.00089 178 -0.78162 -0.78186 0.00025 180 -0.79326 -0.79272 -0.00054 182 -0.78967 -0.78991 0.00024 184 -0.81108 -0.81021 -0.00087 186 -0.76909 -0.76947 0.00038 188 -0.77611 -0.77614 0.00003 190 -0.84394 -0.84484 0.00089 192 -0.78305 -0.78346 0.00041 194 -0.81165 -0.81133 -0.00032 196 -0.80737 -0.80725 -0.00012 198 -0.81125 -0.81035 -0.00090 200 -0.76745 -0.76782 0.00037 202 -0.77545 -0.77534 -0.00011 204 -0.84392 -0.84481 0.00090 206 -0.78371 -0.78419 0.00047 208 -0.81984 -0.81987 0.00003 210 -0.81713 -0.81713 -0.00000 212 -0.81108 -0.81021 -0.00087 214 -0.76909 -0.76947 0.00038 216 -0.77611 -0.77614 0.00003 218 -0.84394 -0.84484 0.00089 220 -0.78305 -0.78346 0.00041 222 -0.81165 -0.81133 -0.00032 224 -0.80737 -0.80725 -0.00012 226 -0.81065 -0.80987 -0.00078 228 -0.77461 -0.77492 0.00031 230 -0.78431 -0.78420 -0.00011 232 -0.84402 -0.84491 0.00089 234 -0.78162 -0.78186 0.00025 236 -0.79326 -0.79272 -0.00054 238 -0.78967 -0.78991 0.00024 240 -0.81018 -0.80951 -0.00067 242 -0.78339 -0.78354 0.00015 244 -0.80505 -0.80469 -0.00036 246 -0.84410 -0.84499 0.00089 248 -0.78045 -0.78047 0.00002 250 -0.77708 -0.77691 -0.00017 252 -0.78389 -0.78425 0.00036 254 -0.80988 -0.80928 -0.00060 256 -0.79106 -0.79115 0.00009 258 -0.82615 -0.82651 0.00036 260 -0.84416 -0.84505 0.00089 262 -0.77996 -0.77979 -0.00017 264 -0.76957 -0.76962 0.00005 266 -0.79008 -0.78988 -0.00020 268 -0.80983 -0.80924 -0.00059 270 -0.79238 -0.79247 0.00009 272 -0.82992 -0.83052 0.00060 274 -0.84417 -0.84506 0.00089 276 -0.77991 -0.77971 -0.00020 278 -0.76870 -0.76877 0.00007 280 -0.79182 -0.79150 -0.00032 282 -0.81006 -0.80941 -0.00064 284 -0.78637 -0.78649 0.00012 286 -0.81304 -0.81282 -0.00022 288 -0.84413 -0.84502 0.00089 290 -0.78022 -0.78016 -0.00005 292 -0.77361 -0.77355 -0.00006 294 -0.78538 -0.78556 0.00019 296 -0.81049 -0.80974 -0.00074 298 -0.77732 -0.77757 0.00025 300 -0.79006 -0.78981 -0.00025 302 -0.84405 -0.84494 0.00089 304 -0.78116 -0.78133 0.00017 306 -0.78708 -0.78663 -0.00045 308 -0.78583 -0.78621 0.00039 310 -0.81095 -0.81011 -0.00084 312 -0.77047 -0.77084 0.00037 314 -0.77749 -0.77754 0.00005 316 -0.84396 -0.84486 0.00089 318 -0.78260 -0.78297 0.00037 320 -0.80605 -0.80558 -0.00047 322 -0.80125 -0.80117 -0.00008 324 -0.81123 -0.81034 -0.00090 326 -0.76762 -0.76800 0.00038 328 -0.77545 -0.77536 -0.00009 330 -0.84392 -0.84481 0.00090 332 -0.78363 -0.78410 0.00047 334 -0.81887 -0.81885 -0.00002 336 -0.81594 -0.81591 -0.00003 338 -0.81117 -0.81029 -0.00089 340 -0.76816 -0.76854 0.00038 342 -0.77557 -0.77554 -0.00003 344 -0.84393 -0.84482 0.00089 346 -0.78340 -0.78385 0.00045 348 -0.81605 -0.81590 -0.00015 350 -0.81252 -0.81243 -0.00009 352 -0.81081 -0.80999 -0.00081 354 -0.77231 -0.77265 0.00035 356 -0.78013 -0.78014 0.00001 358 -0.84399 -0.84488 0.00089 360 -0.78211 -0.78242 0.00031 362 -0.79974 -0.79920 -0.00055 364 -0.79505 -0.79511 0.00006 366 -0.81033 -0.80962 -0.00071 368 -0.78030 -0.78050 0.00020 370 -0.79715 -0.79679 -0.00036 372 -0.84407 -0.84497 0.00089 374 -0.78077 -0.78086 0.00010 376 -0.78160 -0.78129 -0.00032 378 -0.78391 -0.78434 0.00043 380 -0.80995 -0.80934 -0.00062 382 -0.78900 -0.78910 0.00010 384 -0.82032 -0.82037 0.00005 386 -0.84415 -0.84504 0.00089 388 -0.78006 -0.77994 -0.00012 390 -0.77115 -0.77117 0.00002 392 -0.78770 -0.78768 -0.00002 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.37479E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.330 and MAX DIFF: 0.37479E-03 0.90250E-03 INDEX V-XC FIT DIFFERENCE 1 -0.83842 -0.83922 0.00079 2 -0.80918 -0.80877 -0.00041 4 -0.79171 -0.79188 0.00017 6 -0.82318 -0.82357 0.00039 8 -0.83845 -0.83921 0.00076 10 -0.77821 -0.77796 -0.00024 12 -0.76694 -0.76709 0.00014 14 -0.79318 -0.79291 -0.00027 16 -0.80910 -0.80864 -0.00046 18 -0.78830 -0.78845 0.00014 20 -0.81572 -0.81576 0.00004 22 -0.83845 -0.83921 0.00076 24 -0.77895 -0.77879 -0.00017 26 -0.77060 -0.77063 0.00003 28 -0.79160 -0.79158 -0.00002 30 -0.80889 -0.80831 -0.00057 32 -0.78009 -0.78027 0.00018 34 -0.79897 -0.79872 -0.00024 36 -0.83844 -0.83921 0.00077 38 -0.78101 -0.78103 0.00002 40 -0.78163 -0.78134 -0.00029 42 -0.79184 -0.79213 0.00029 44 -0.80866 -0.80795 -0.00071 46 -0.77148 -0.77178 0.00030 48 -0.78429 -0.78420 -0.00009 50 -0.83843 -0.83922 0.00078 52 -0.78367 -0.78389 0.00022 54 -0.79733 -0.79690 -0.00043 56 -0.79992 -0.80007 0.00014 58 -0.80851 -0.80770 -0.00081 60 -0.76606 -0.76646 0.00040 62 -0.77755 -0.77746 -0.00008 64 -0.83843 -0.83922 0.00079 66 -0.78573 -0.78609 0.00036 68 -0.81011 -0.80994 -0.00017 70 -0.81049 -0.81050 0.00001 72 -0.80849 -0.80766 -0.00082 74 -0.76527 -0.76568 0.00041 76 -0.77678 -0.77667 -0.00011 78 -0.83842 -0.83922 0.00079 80 -0.78606 -0.78645 0.00038 82 -0.81224 -0.81215 -0.00009 84 -0.81251 -0.81252 0.00002 86 -0.80860 -0.80785 -0.00075 88 -0.76920 -0.76955 0.00034 90 -0.78117 -0.78111 -0.00006 92 -0.83843 -0.83922 0.00079 94 -0.78449 -0.78477 0.00028 96 -0.80237 -0.80200 -0.00037 98 -0.80376 -0.80382 0.00007 100 -0.80881 -0.80819 -0.00062 102 -0.77704 -0.77726 0.00021 104 -0.79335 -0.79314 -0.00021 106 -0.83844 -0.83921 0.00078 108 -0.78188 -0.78197 0.00009 110 -0.78663 -0.78625 -0.00038 112 -0.79365 -0.79394 0.00029 114 -0.80904 -0.80855 -0.00049 116 -0.78590 -0.78604 0.00014 118 -0.81062 -0.81050 -0.00011 120 -0.83845 -0.83921 0.00077 122 -0.77952 -0.77940 -0.00011 124 -0.77348 -0.77342 -0.00006 126 -0.79104 -0.79115 0.00011 128 -0.80917 -0.80876 -0.00042 130 -0.79131 -0.79147 0.00016 132 -0.82229 -0.82264 0.00034 134 -0.83845 -0.83921 0.00076 136 -0.77829 -0.77806 -0.00023 138 -0.76734 -0.76748 0.00013 140 -0.79295 -0.79271 -0.00024 142 -0.80914 -0.80871 -0.00043 144 -0.79015 -0.79030 0.00015 146 -0.81973 -0.81994 0.00021 148 -0.83845 -0.83921 0.00076 150 -0.77854 -0.77833 -0.00021 152 -0.76856 -0.76865 0.00010 154 -0.79235 -0.79220 -0.00015 156 -0.80896 -0.80844 -0.00053 158 -0.78310 -0.78326 0.00015 160 -0.80487 -0.80466 -0.00021 162 -0.83844 -0.83921 0.00077 164 -0.78021 -0.78016 -0.00005 166 -0.77719 -0.77702 -0.00017 168 -0.79102 -0.79125 0.00023 170 -0.80873 -0.80806 -0.00067 172 -0.77412 -0.77438 0.00026 174 -0.78838 -0.78823 -0.00015 176 -0.83843 -0.83922 0.00078 178 -0.78279 -0.78294 0.00015 180 -0.79197 -0.79154 -0.00044 182 -0.79643 -0.79665 0.00023 184 -0.80855 -0.80776 -0.00078 186 -0.76739 -0.76776 0.00038 188 -0.77896 -0.77890 -0.00006 190 -0.83843 -0.83922 0.00079 192 -0.78519 -0.78551 0.00032 194 -0.80673 -0.80646 -0.00028 196 -0.80744 -0.80746 0.00002 198 -0.80848 -0.80765 -0.00083 200 -0.76500 -0.76541 0.00042 202 -0.77654 -0.77642 -0.00012 204 -0.83842 -0.83922 0.00079 206 -0.78618 -0.78657 0.00039 208 -0.81297 -0.81291 -0.00005 210 -0.81321 -0.81323 0.00002 212 -0.80855 -0.80776 -0.00078 214 -0.76739 -0.76776 0.00038 216 -0.77896 -0.77890 -0.00006 218 -0.83843 -0.83922 0.00079 220 -0.78519 -0.78551 0.00032 222 -0.80673 -0.80646 -0.00028 224 -0.80744 -0.80746 0.00002 226 -0.80873 -0.80806 -0.00067 228 -0.77412 -0.77438 0.00026 230 -0.78838 -0.78823 -0.00015 232 -0.83843 -0.83922 0.00078 234 -0.78279 -0.78294 0.00015 236 -0.79197 -0.79154 -0.00044 238 -0.79643 -0.79665 0.00023 240 -0.80896 -0.80844 -0.00053 242 -0.78310 -0.78326 0.00015 244 -0.80487 -0.80466 -0.00021 246 -0.83844 -0.83921 0.00077 248 -0.78021 -0.78016 -0.00005 250 -0.77719 -0.77702 -0.00017 252 -0.79102 -0.79125 0.00023 254 -0.80914 -0.80871 -0.00043 256 -0.79015 -0.79030 0.00015 258 -0.81973 -0.81994 0.00021 260 -0.83845 -0.83921 0.00076 262 -0.77854 -0.77833 -0.00021 264 -0.76856 -0.76865 0.00010 266 -0.79235 -0.79220 -0.00015 268 -0.80917 -0.80876 -0.00042 270 -0.79131 -0.79147 0.00016 272 -0.82229 -0.82264 0.00034 274 -0.83845 -0.83921 0.00076 276 -0.77829 -0.77806 -0.00023 278 -0.76734 -0.76748 0.00013 280 -0.79295 -0.79271 -0.00024 282 -0.80904 -0.80855 -0.00049 284 -0.78590 -0.78604 0.00014 286 -0.81062 -0.81050 -0.00011 288 -0.83845 -0.83921 0.00077 290 -0.77952 -0.77940 -0.00011 292 -0.77348 -0.77342 -0.00006 294 -0.79104 -0.79115 0.00011 296 -0.80881 -0.80819 -0.00062 298 -0.77704 -0.77726 0.00021 300 -0.79335 -0.79314 -0.00021 302 -0.83844 -0.83921 0.00078 304 -0.78188 -0.78197 0.00009 306 -0.78663 -0.78625 -0.00038 308 -0.79365 -0.79394 0.00029 310 -0.80860 -0.80785 -0.00075 312 -0.76920 -0.76955 0.00034 314 -0.78117 -0.78111 -0.00006 316 -0.83843 -0.83922 0.00079 318 -0.78449 -0.78477 0.00028 320 -0.80237 -0.80200 -0.00037 322 -0.80376 -0.80382 0.00007 324 -0.80849 -0.80766 -0.00082 326 -0.76527 -0.76568 0.00041 328 -0.77678 -0.77667 -0.00011 330 -0.83842 -0.83922 0.00079 332 -0.78606 -0.78645 0.00038 334 -0.81224 -0.81215 -0.00009 336 -0.81251 -0.81252 0.00002 338 -0.80851 -0.80770 -0.00081 340 -0.76606 -0.76646 0.00040 342 -0.77755 -0.77746 -0.00008 344 -0.83843 -0.83922 0.00079 346 -0.78573 -0.78609 0.00036 348 -0.81011 -0.80994 -0.00017 350 -0.81049 -0.81050 0.00001 352 -0.80866 -0.80795 -0.00071 354 -0.77148 -0.77178 0.00030 356 -0.78429 -0.78420 -0.00009 358 -0.83843 -0.83922 0.00078 360 -0.78367 -0.78389 0.00022 362 -0.79733 -0.79690 -0.00043 364 -0.79992 -0.80007 0.00014 366 -0.80889 -0.80831 -0.00057 368 -0.78009 -0.78027 0.00018 370 -0.79897 -0.79872 -0.00024 372 -0.83844 -0.83921 0.00077 374 -0.78101 -0.78103 0.00002 376 -0.78163 -0.78134 -0.00029 378 -0.79184 -0.79213 0.00029 380 -0.80910 -0.80864 -0.00046 382 -0.78830 -0.78845 0.00014 384 -0.81572 -0.81576 0.00004 386 -0.83845 -0.83921 0.00076 388 -0.77895 -0.77879 -0.00017 390 -0.77060 -0.77063 0.00003 392 -0.79160 -0.79158 -0.00002 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.31267E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.330 and MAX DIFF: 0.31267E-03 0.82674E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.80712E+00 0.00000E+00 -0.79395E+00 0.00000E+00 0 0 1 0.21716E-18 0.40850E-17 -0.33352E-17 -0.57478E-18 0 0 2 0.11520E-01 0.15372E-17 0.10731E-01 0.50017E-17 0 0 3 0.31471E-17 -0.62601E-18 0.89623E-17 0.17827E-17 0 0 4 0.41080E-04 0.35081E-17 0.52730E-03 -0.44892E-17 0 0 5 -0.90407E-17 -0.76515E-17 -0.71253E-17 0.20695E-17 0 0 6 0.67044E-05 -0.25097E-21 0.47868E-04 0.11629E-16 0 0 7 -0.59158E-17 0.63202E-18 0.74472E-17 -0.39875E-17 0 0 8 0.12226E-05 -0.75491E-18 0.69058E-05 -0.43731E-17 0 0 9 -0.75979E-17 0.50767E-17 -0.13413E-16 -0.89623E-17 0 0 10 0.23991E-06 -0.29174E-17 0.12641E-05 0.37491E-17 0 0 11 -0.18340E-17 0.42976E-17 -0.31163E-17 -0.77254E-18 0 0 12 0.49208E-07 0.00000E+00 0.26672E-06 -0.32895E-16 0 0 13 0.68669E-17 0.71197E-18 0.20617E-17 0.70708E-17 0 0 14 0.10525E-07 0.18445E-18 0.62095E-07 -0.18167E-17 0 0 15 0.75979E-17 -0.11371E-16 0.17827E-17 0.26680E-17 0 0 16 0.23743E-08 -0.10254E-17 0.15482E-07 -0.46397E-17 0 0 17 -0.63525E-17 -0.50214E-17 0.76501E-17 -0.85096E-17 0 0 18 0.58090E-09 0.25097E-21 0.40429E-08 0.11633E-16 0 0 19 -0.40233E-17 -0.17148E-18 -0.70511E-17 0.48572E-18 0 0 20 0.15973E-09 0.43045E-17 0.10914E-08 0.10865E-18 0 0 21 -0.31471E-17 0.15822E-16 0.26680E-17 0.13413E-16 0 0 22 0.53343E-10 0.79888E-18 0.31781E-09 -0.15628E-17 0 0 23 0.36176E-17 0.63828E-17 0.41446E-17 0.24073E-17 0 0 24 0.31581E-10 0.00000E+00 0.16174E-09 0.00000E+00 0 0 25 0.40721E-17 -0.54881E-17 0.43747E-17 -0.18598E-17 0 0 26 0.53343E-10 -0.18850E-18 0.31781E-09 0.17732E-17 0 0 27 -0.31471E-17 -0.15822E-16 0.26680E-17 -0.13413E-16 0 0 28 0.15973E-09 -0.47203E-17 0.10914E-08 -0.17347E-18 0 0 29 -0.38546E-17 0.51210E-18 -0.68310E-17 0.28602E-18 0 0 30 0.58090E-09 0.25097E-21 0.40429E-08 -0.11629E-16 0 0 31 -0.65973E-17 0.56749E-17 0.74472E-17 0.90058E-17 0 0 32 0.23743E-08 0.13974E-17 0.15482E-07 0.45896E-17 0 0 33 0.75979E-17 0.11371E-16 0.17827E-17 -0.26680E-17 0 0 34 0.10525E-07 0.16656E-18 0.62095E-07 0.27211E-17 0 0 35 0.68860E-17 -0.71434E-18 0.20322E-17 -0.67135E-17 0 0 36 0.49208E-07 0.00000E+00 0.26672E-06 0.32895E-16 0 0 37 -0.10357E-17 -0.41710E-17 -0.25642E-17 0.77445E-18 0 0 38 0.23991E-06 0.42964E-17 0.12641E-05 -0.28447E-17 0 0 39 -0.75979E-17 -0.50767E-17 -0.13413E-16 0.89623E-17 0 0 40 0.12226E-05 0.12715E-17 0.69058E-05 0.47407E-17 0 0 41 -0.51686E-17 -0.64719E-18 0.84235E-17 0.38688E-17 0 0 42 0.67044E-05 -0.25097E-21 0.47868E-04 -0.11633E-16 0 0 43 -0.79758E-17 0.75063E-17 -0.63242E-17 -0.21493E-17 0 0 44 0.41080E-04 -0.36644E-17 0.52730E-03 0.41880E-17 0 0 45 0.31471E-17 0.62601E-18 0.89623E-17 -0.17827E-17 0 0 46 0.11520E-01 -0.58616E-17 0.10731E-01 -0.91113E-17 0 0 47 0.13549E-17 -0.42703E-17 -0.20940E-17 0.73750E-18 v-mean, v0,u0 ( 1.3078235984995981E-002, -4.7787752312622321E-018) ( 5.3874000958192125E-003, -4.7787752312622321E-018) ( 26.488190960211895 , 0.0000000000000000 ) ( -7.6908358891767687E-003, 0.0000000000000000 ) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -525.658433 SPHERE CHARGE L= 2 : -0.000090 SPHERE CHARGE L= 4 : 0.000252 SPHERE CHARGE L= 4 : 0.000390 SPHERE CHARGE L= 6 : 0.000064 SPHERE CHARGE L= 6 : 0.000028 SPHERE CHARGE L= 6 : 0.000023 SPHERE CHARGE TOTAL= -525.657766 PLANE WAVE CONTRIBUTION TOTAL= -0.071351 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -9.255636 -------------------------------------------------------------------------------- TOTAL VALUE = -534.984754 (H) :DEN : DENSITY INTEGRAL = -1069.96950745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71287 -0.71287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45058 -0.71287 -0.73771 v5,v5c,v5x -1.45058 -0.71287 -0.73771 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 0.9 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 0. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.0 3. PERCENT TIME XCPOT SPHERES : 0.5 60. PERCENT TIME XCPOT INTERST : 0.2 28. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.02 0.00 TIME REANALYSE : 0.0 5. PERCENT