-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 57 NOT EQUIV ATOM Fe1 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: 0.500 0.000 0.250 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.500 0.250 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM As1 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: 0.000 0.000 0.647 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.000 0.353 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM K 1 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: 0.000 0.000 0.000 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 60 200 Factor: 2.00 :FFT local FFT-parameters: 60 60 200 :FFT allocation of cfft,cfft1,ust,fft: 69 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 SPHERE MM = 0.287672018 0.000000000 L= 2 M= 0 SPHERE MM = 0.063585580 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.679304753 L= 4 M= 0 SPHERE MM = 0.390658628 0.000000000 L= 4 M= 4 SPHERE MM = 0.008247256 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 -0.115693913 L= 6 M= 0 SPHERE MM = -0.202181972 0.000000000 L= 6 M= 4 SPHERE MM = 0.779280530 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.679304753 L= 4 M=-4 SPHERE MM = 0.008247256 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 0.115693913 L= 6 M=-4 SPHERE MM = 0.779280530 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.000 0.647 L= 0 M= 0 SPHERE MM = 0.629412536 0.000000000 L= 1 M= 0 SPHERE MM = -0.056773654 0.000000000 L= 2 M= 0 SPHERE MM = -0.016714550 0.000000000 L= 3 M= 0 SPHERE MM = 0.158390919 0.000000000 L= 4 M= 0 SPHERE MM = 0.134889823 0.000000000 L= 4 M= 4 SPHERE MM = -0.060768421 0.000000000 L= 5 M= 0 SPHERE MM = 0.030365478 0.000000000 L= 5 M= 4 SPHERE MM = -0.073697850 0.000000000 L= 6 M= 0 SPHERE MM = -0.033588440 0.000000000 L= 6 M= 4 SPHERE MM = -0.051267750 0.000000000 L= 4 M=-4 SPHERE MM = -0.060768421 0.000000000 L= 5 M=-4 SPHERE MM = -0.073697850 0.000000000 L= 6 M=-4 SPHERE MM = -0.051267750 0.000000000 ATOM= 3 K 1 Z=19.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.359918621 0.000000000 L= 2 M= 0 SPHERE MM = 0.000379287 0.000000000 L= 4 M= 0 SPHERE MM = 0.075048890 0.000000000 L= 4 M= 4 SPHERE MM = 0.055083555 0.000000000 L= 6 M= 0 SPHERE MM = -0.044925457 0.000000000 L= 6 M= 4 SPHERE MM = 0.105167212 0.000000000 L= 4 M=-4 SPHERE MM = 0.055083555 0.000000000 L= 6 M=-4 SPHERE MM = 0.105167212 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.741994718 -0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.077683056 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.000000000 0.668718093 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.411146441 -0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.013460907 -0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.000000000 0.108926574 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.198179906 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.769318898 -0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.668718093 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.013460907 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.108926574 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.769318898 -0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.000 0.647 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.034189515 -0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.051750159 -0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.016693267 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.161670693 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.134602185 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.060277134 -0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.029975414 -0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.071859230 -0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.033280862 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.050973192 -0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.060277134 -0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.071859230 -0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.050973192 -0.000000000 ATOM= 3 K 1 Z=19.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.310912433 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.004215368 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.073635768 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.054243659 -0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.045076467 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.105291397 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.054243659 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.105291397 -0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.029666736 -0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.014097476 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = -0.000000000 -0.010586660 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.020487813 -0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.005213651 -0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = -0.000000000 -0.006767339 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004002065 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.009961631 -0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010586660 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.005213651 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.006767339 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.009961631 -0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.000 0.647 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.663602051 -0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.005023495 -0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000021283 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.003279774 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000287638 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000491287 -0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000390063 -0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001838620 -0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000307578 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000294558 -0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000491287 -0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001838620 -0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000294558 -0.000000000 ATOM= 3 K 1 Z=19.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.670831054 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.004594655 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001413122 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000839896 -0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000151010 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000124185 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000839896 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000124185 -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 =29.93393 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.80698 *10**21 V / m**2 V20 TOT/SRF= 0.69886 -0.04377 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 -0.40349 0.00000 0.00000 -0.40349 0.00000 0.00000 0.00000 -0.40349 0.00000 0.00000 -0.40349 0.00000 0.00000 0.00000 0.80698 0.00000 0.00000 0.80698 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: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92388 *10**21 V / m**2 V20 TOT/SRF= -1.66613 0.00577 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 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 -1.92388 0.00000 0.00000 -1.92388 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 amass, r0: 39.0999984741211 7.696817342767025E-005 nuc: 1 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12373 *10**21 V / m**2 V20 TOT/SRF= -0.97318 -0.03389 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 0.56186 0.00000 0.00000 0.56186 0.00000 0.00000 0.00000 0.56186 0.00000 0.00000 0.56186 0.00000 0.00000 0.00000 -1.12373 0.00000 0.00000 -1.12373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Gauss-Legendre grid of 14 x 27 INDEX V-XC FIT DIFFERENCE 1 -0.67945 -0.68338 0.00393 2 -0.71217 -0.70851 -0.00366 4 -0.75327 -0.75272 -0.00055 6 -0.76970 -0.76967 -0.00003 8 -0.68376 -0.68650 0.00274 10 -0.76821 -0.76354 -0.00467 12 -0.79687 -0.79705 0.00017 14 -0.78877 -0.78882 0.00005 16 -0.67869 -0.68148 0.00279 18 -0.68353 -0.68475 0.00123 20 -0.71679 -0.71737 0.00058 22 -0.69183 -0.69240 0.00057 24 -0.82102 -0.81699 -0.00403 26 -0.86144 -0.86304 0.00160 28 -0.80011 -0.79899 -0.00111 30 -0.65384 -0.66190 0.00805 32 -0.63767 -0.63565 -0.00202 34 -0.67247 -0.67556 0.00309 36 -0.69766 -0.69671 -0.00094 38 -0.85761 -0.85664 -0.00097 40 -0.90808 -0.91043 0.00235 42 -0.80373 -0.80053 -0.00320 44 -0.64351 -0.65373 0.01022 46 -0.62163 -0.61522 -0.00641 48 -0.65223 -0.65713 0.00490 50 -0.70008 -0.69853 -0.00155 52 -0.87261 -0.87340 0.00079 54 -0.92782 -0.93008 0.00226 56 -0.80413 -0.79969 -0.00444 58 -0.64968 -0.65861 0.00893 60 -0.63093 -0.62744 -0.00350 62 -0.66446 -0.66822 0.00377 64 -0.69863 -0.69744 -0.00119 66 -0.86365 -0.86336 -0.00029 68 -0.91599 -0.91834 0.00235 70 -0.80397 -0.80030 -0.00367 72 -0.67122 -0.67557 0.00435 74 -0.66891 -0.66993 0.00102 76 -0.70404 -0.70511 0.00108 78 -0.69359 -0.69369 0.00011 80 -0.83216 -0.82886 -0.00330 82 -0.87544 -0.87737 0.00193 84 -0.80160 -0.79998 -0.00162 86 -0.70325 -0.70119 -0.00207 88 -0.73432 -0.73429 -0.00003 90 -0.75613 -0.75611 -0.00002 92 -0.68595 -0.68809 0.00214 94 -0.78283 -0.77787 -0.00496 96 -0.81455 -0.81499 0.00044 98 -0.79257 -0.79249 -0.00009 100 -0.73767 -0.73015 -0.00752 102 -0.80776 -0.80733 -0.00043 104 -0.80724 -0.80714 -0.00009 106 -0.67729 -0.68183 0.00453 108 -0.72361 -0.72176 -0.00185 110 -0.74358 -0.74371 0.00014 112 -0.77406 -0.77412 0.00005 114 -0.76669 -0.75631 -0.01037 116 -0.87025 -0.87352 0.00327 118 -0.84887 -0.84734 -0.00153 120 -0.66947 -0.67624 0.00677 122 -0.66878 -0.67246 0.00368 124 -0.67960 -0.67870 -0.00090 126 -0.74752 -0.74876 0.00124 128 -0.78516 -0.77395 -0.01121 130 -0.91124 -0.91827 0.00702 132 -0.87599 -0.87137 -0.00462 134 -0.66421 -0.67251 0.00830 136 -0.63401 -0.63995 0.00594 138 -0.64069 -0.63454 -0.00616 140 -0.72192 -0.72709 0.00516 142 -0.79043 -0.77913 -0.01130 144 -0.92321 -0.93142 0.00821 146 -0.88398 -0.87796 -0.00602 148 -0.66267 -0.67142 0.00875 150 -0.62457 -0.63051 0.00594 152 -0.63068 -0.62153 -0.00915 154 -0.71287 -0.72004 0.00717 156 -0.78180 -0.77068 -0.01112 158 -0.90367 -0.90996 0.00629 160 -0.87096 -0.86710 -0.00386 162 -0.66518 -0.67320 0.00801 164 -0.64018 -0.64594 0.00575 166 -0.64743 -0.64275 -0.00468 168 -0.72725 -0.73138 0.00413 170 -0.76042 -0.75050 -0.00991 172 -0.85662 -0.85881 0.00219 174 -0.83986 -0.83889 -0.00096 176 -0.67121 -0.67747 0.00627 178 -0.68081 -0.68330 0.00248 180 -0.69343 -0.69319 -0.00025 182 -0.75443 -0.75509 0.00066 184 -0.72950 -0.72309 -0.00641 186 -0.79028 -0.78949 -0.00079 188 -0.79537 -0.79534 -0.00003 190 -0.67940 -0.68335 0.00394 192 -0.73835 -0.73529 -0.00306 194 -0.76110 -0.76116 0.00006 196 -0.77947 -0.77955 0.00007 198 -0.69486 -0.69439 -0.00048 200 -0.71664 -0.71718 0.00054 202 -0.74306 -0.74312 0.00006 204 -0.68798 -0.68957 0.00159 206 -0.79620 -0.79128 -0.00492 208 -0.83081 -0.83161 0.00080 210 -0.79561 -0.79529 -0.00033 212 -0.66473 -0.67046 0.00573 214 -0.65673 -0.65711 0.00038 216 -0.69258 -0.69425 0.00168 218 -0.69511 -0.69482 -0.00029 220 -0.84173 -0.83920 -0.00253 222 -0.88760 -0.88975 0.00215 224 -0.80262 -0.80047 -0.00215 226 -0.64666 -0.65622 0.00957 228 -0.62626 -0.62145 -0.00481 230 -0.65851 -0.66282 0.00431 232 -0.69934 -0.69797 -0.00137 234 -0.86804 -0.86827 0.00023 236 -0.92177 -0.92409 0.00232 238 -0.80408 -0.80004 -0.00404 240 -0.64453 -0.65454 0.01001 242 -0.62311 -0.61724 -0.00586 244 -0.65428 -0.65899 0.00471 246 -0.69984 -0.69835 -0.00149 248 -0.87113 -0.87173 0.00060 250 -0.92585 -0.92814 0.00228 252 -0.80412 -0.79981 -0.00431 254 -0.65873 -0.66575 0.00701 256 -0.64600 -0.64530 -0.00070 258 -0.68165 -0.68404 0.00239 260 -0.69651 -0.69586 -0.00065 262 -0.85049 -0.84878 -0.00171 264 -0.89885 -0.90114 0.00229 266 -0.80332 -0.80062 -0.00270 268 -0.68639 -0.68760 0.00121 270 -0.69908 -0.70011 0.00103 272 -0.72949 -0.72975 0.00026 274 -0.69000 -0.69105 0.00105 276 -0.80934 -0.80476 -0.00457 278 -0.84695 -0.84816 0.00122 280 -0.79819 -0.79750 -0.00068 282 -0.72070 -0.71563 -0.00507 284 -0.77150 -0.77067 -0.00082 286 -0.78245 -0.78243 -0.00002 288 -0.68163 -0.68496 0.00332 290 -0.75374 -0.74969 -0.00405 292 -0.77949 -0.77954 0.00005 294 -0.78453 -0.78462 0.00009 296 -0.75324 -0.74397 -0.00927 298 -0.84113 -0.84226 0.00113 300 -0.82959 -0.82906 -0.00053 302 -0.67316 -0.67887 0.00571 304 -0.69452 -0.69557 0.00105 306 -0.70935 -0.70946 0.00011 308 -0.76147 -0.76175 0.00028 310 -0.77746 -0.76650 -0.01096 312 -0.89398 -0.89935 0.00537 314 -0.86454 -0.86152 -0.00302 316 -0.66643 -0.67408 0.00765 318 -0.64828 -0.65361 0.00534 320 -0.65641 -0.65323 -0.00318 322 -0.73366 -0.73669 0.00303 324 -0.78953 -0.77824 -0.01129 326 -0.92116 -0.92917 0.00800 328 -0.88261 -0.87685 -0.00576 330 -0.66293 -0.67160 0.00867 332 -0.62615 -0.63212 0.00597 334 -0.63233 -0.62375 -0.00857 336 -0.71448 -0.72127 0.00679 338 -0.78782 -0.77656 -0.01127 340 -0.91727 -0.92489 0.00762 342 -0.88001 -0.87471 -0.00529 344 -0.66343 -0.67196 0.00852 346 -0.62920 -0.63519 0.00599 348 -0.63554 -0.62799 -0.00755 350 -0.71746 -0.72358 0.00611 352 -0.77255 -0.76183 -0.01072 354 -0.88312 -0.88750 0.00438 356 -0.85737 -0.85512 -0.00225 358 -0.66782 -0.67507 0.00724 360 -0.65756 -0.66224 0.00467 362 -0.66684 -0.66492 -0.00192 364 -0.74030 -0.74237 0.00207 366 -0.74585 -0.73735 -0.00850 368 -0.82526 -0.82552 0.00025 370 -0.81900 -0.81875 -0.00025 372 -0.67514 -0.68028 0.00514 374 -0.70847 -0.70807 -0.00040 376 -0.72570 -0.72589 0.00019 378 -0.76786 -0.76796 0.00010 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.41987E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.380 and MAX DIFF: 0.41987E-02 0.11305E-01 Gauss-Legendre grid of 14 x 27 INDEX V-XC FIT DIFFERENCE 1 -0.86551 -0.86586 0.00036 2 -0.88887 -0.88839 -0.00048 4 -0.93851 -0.93779 -0.00072 6 -0.91717 -0.91757 0.00040 8 -0.85739 -0.85740 0.00001 10 -0.84808 -0.84881 0.00073 12 -0.83796 -0.83815 0.00018 14 -0.85783 -0.85741 -0.00042 16 -0.88813 -0.88782 -0.00031 18 -0.93217 -0.93196 -0.00021 20 -0.90860 -0.90880 0.00020 22 -0.85739 -0.85739 0.00000 24 -0.84814 -0.84845 0.00031 26 -0.83704 -0.83707 0.00004 28 -0.85371 -0.85359 -0.00012 30 -0.88698 -0.88695 -0.00003 32 -0.92225 -0.92287 0.00062 34 -0.89552 -0.89513 -0.00040 36 -0.85740 -0.85739 -0.00001 38 -0.84821 -0.84788 -0.00033 40 -0.83558 -0.83540 -0.00018 42 -0.84729 -0.84764 0.00035 44 -0.88634 -0.88646 0.00012 46 -0.91676 -0.91785 0.00109 48 -0.88849 -0.88757 -0.00092 50 -0.85740 -0.85738 -0.00001 52 -0.84825 -0.84757 -0.00068 54 -0.83477 -0.83447 -0.00029 56 -0.84375 -0.84435 0.00060 58 -0.88673 -0.88676 0.00003 60 -0.92014 -0.92094 0.00080 62 -0.89280 -0.89222 -0.00058 64 -0.85740 -0.85739 -0.00001 66 -0.84823 -0.84776 -0.00046 68 -0.83527 -0.83504 -0.00022 70 -0.84593 -0.84638 0.00045 72 -0.88784 -0.88760 -0.00024 74 -0.92966 -0.92965 -0.00001 76 -0.90525 -0.90533 0.00008 78 -0.85739 -0.85739 -0.00000 80 -0.84816 -0.84831 0.00015 82 -0.83667 -0.83665 -0.00002 84 -0.85208 -0.85208 0.00000 86 -0.88877 -0.88831 -0.00046 88 -0.93762 -0.93697 -0.00065 90 -0.91595 -0.91633 0.00038 92 -0.85739 -0.85740 0.00001 94 -0.84809 -0.84876 0.00067 96 -0.83783 -0.83800 0.00016 98 -0.85725 -0.85687 -0.00038 100 -0.88877 -0.88831 -0.00046 102 -0.93764 -0.93699 -0.00065 104 -0.91598 -0.91637 0.00038 106 -0.85739 -0.85740 0.00001 108 -0.84809 -0.84876 0.00067 110 -0.83784 -0.83800 0.00016 112 -0.85726 -0.85689 -0.00038 114 -0.88784 -0.88761 -0.00024 116 -0.92972 -0.92971 -0.00001 118 -0.90532 -0.90541 0.00008 120 -0.85739 -0.85739 -0.00000 122 -0.84816 -0.84831 0.00015 124 -0.83668 -0.83666 -0.00002 126 -0.85212 -0.85212 -0.00000 128 -0.88674 -0.88676 0.00003 130 -0.92018 -0.92098 0.00080 132 -0.89286 -0.89228 -0.00058 134 -0.85740 -0.85739 -0.00001 136 -0.84823 -0.84777 -0.00046 138 -0.83527 -0.83505 -0.00022 140 -0.84596 -0.84640 0.00044 142 -0.88634 -0.88646 0.00012 144 -0.91675 -0.91784 0.00109 146 -0.88848 -0.88756 -0.00092 148 -0.85740 -0.85738 -0.00001 150 -0.84825 -0.84757 -0.00068 152 -0.83476 -0.83447 -0.00029 154 -0.84375 -0.84435 0.00060 156 -0.88697 -0.88694 -0.00003 158 -0.92220 -0.92283 0.00062 160 -0.89546 -0.89506 -0.00040 162 -0.85740 -0.85739 -0.00001 164 -0.84821 -0.84788 -0.00033 166 -0.83557 -0.83539 -0.00018 168 -0.84726 -0.84761 0.00035 170 -0.88812 -0.88782 -0.00031 172 -0.93212 -0.93191 -0.00021 174 -0.90853 -0.90872 0.00019 176 -0.85739 -0.85739 0.00000 178 -0.84814 -0.84845 0.00031 180 -0.83703 -0.83706 0.00004 182 -0.85367 -0.85356 -0.00011 184 -0.88887 -0.88839 -0.00048 186 -0.93850 -0.93778 -0.00072 188 -0.91715 -0.91755 0.00040 190 -0.85739 -0.85740 0.00001 192 -0.84808 -0.84881 0.00073 194 -0.83796 -0.83814 0.00018 196 -0.85782 -0.85740 -0.00042 198 -0.88861 -0.88819 -0.00042 200 -0.93624 -0.93570 -0.00054 202 -0.91409 -0.91443 0.00034 204 -0.85739 -0.85740 0.00001 206 -0.84810 -0.84868 0.00058 208 -0.83763 -0.83776 0.00013 210 -0.85635 -0.85604 -0.00031 212 -0.88755 -0.88738 -0.00017 214 -0.92715 -0.92736 0.00020 216 -0.90193 -0.90187 -0.00006 218 -0.85739 -0.85739 -0.00000 220 -0.84818 -0.84816 -0.00001 222 -0.83630 -0.83622 -0.00007 224 -0.85046 -0.85058 0.00012 226 -0.88654 -0.88662 0.00007 228 -0.91852 -0.91946 0.00094 230 -0.89073 -0.89000 -0.00073 232 -0.85740 -0.85739 -0.00001 234 -0.84824 -0.84767 -0.00057 236 -0.83503 -0.83477 -0.00026 238 -0.84489 -0.84541 0.00052 240 -0.88641 -0.88651 0.00011 242 -0.91734 -0.91838 0.00104 244 -0.88923 -0.88837 -0.00085 246 -0.85740 -0.85738 -0.00001 248 -0.84825 -0.84760 -0.00064 250 -0.83485 -0.83457 -0.00028 252 -0.84413 -0.84470 0.00057 254 -0.88725 -0.88715 -0.00010 256 -0.92456 -0.92499 0.00042 258 -0.89853 -0.89831 -0.00022 260 -0.85740 -0.85739 -0.00001 262 -0.84820 -0.84802 -0.00018 264 -0.83592 -0.83579 -0.00013 266 -0.84879 -0.84903 0.00024 268 -0.88838 -0.88802 -0.00037 270 -0.93434 -0.93395 -0.00039 272 -0.91152 -0.91180 0.00028 274 -0.85739 -0.85740 0.00000 276 -0.84812 -0.84857 0.00045 278 -0.83735 -0.83744 0.00009 280 -0.85512 -0.85490 -0.00022 282 -0.88890 -0.88841 -0.00049 284 -0.93880 -0.93806 -0.00074 286 -0.91756 -0.91797 0.00041 288 -0.85739 -0.85740 0.00001 290 -0.84808 -0.84883 0.00075 292 -0.83800 -0.83820 0.00019 294 -0.85802 -0.85758 -0.00043 296 -0.88839 -0.88802 -0.00037 298 -0.93439 -0.93400 -0.00039 300 -0.91158 -0.91186 0.00028 302 -0.85739 -0.85740 0.00000 304 -0.84812 -0.84858 0.00046 306 -0.83736 -0.83745 0.00009 308 -0.85515 -0.85492 -0.00022 310 -0.88725 -0.88715 -0.00010 312 -0.92462 -0.92504 0.00042 314 -0.89860 -0.89838 -0.00022 316 -0.85740 -0.85739 -0.00001 318 -0.84820 -0.84802 -0.00018 320 -0.83593 -0.83580 -0.00013 322 -0.84882 -0.84906 0.00024 324 -0.88641 -0.88651 0.00010 326 -0.91736 -0.91840 0.00104 328 -0.88925 -0.88840 -0.00085 330 -0.85740 -0.85738 -0.00001 332 -0.84825 -0.84761 -0.00064 334 -0.83485 -0.83458 -0.00028 336 -0.84414 -0.84471 0.00057 338 -0.88654 -0.88661 0.00007 340 -0.91849 -0.91943 0.00094 342 -0.89069 -0.88995 -0.00074 344 -0.85740 -0.85739 -0.00001 346 -0.84824 -0.84767 -0.00057 348 -0.83502 -0.83477 -0.00026 350 -0.84487 -0.84539 0.00052 352 -0.88754 -0.88737 -0.00017 354 -0.92710 -0.92730 0.00021 356 -0.90185 -0.90179 -0.00006 358 -0.85739 -0.85739 -0.00000 360 -0.84818 -0.84816 -0.00002 362 -0.83629 -0.83622 -0.00008 364 -0.85042 -0.85054 0.00012 366 -0.88860 -0.88818 -0.00042 368 -0.93621 -0.93567 -0.00054 370 -0.91404 -0.91438 0.00034 372 -0.85739 -0.85740 0.00001 374 -0.84810 -0.84868 0.00058 376 -0.83763 -0.83776 0.00013 378 -0.85633 -0.85602 -0.00031 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.44815E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.110 and MAX DIFF: 0.44815E-03 0.10927E-02 Gauss-Legendre grid of 14 x 27 INDEX V-XC FIT DIFFERENCE 1 -0.51002 -0.51220 0.00219 2 -0.51248 -0.51258 0.00009 4 -0.51415 -0.51671 0.00255 6 -0.50739 -0.50891 0.00153 8 -0.51002 -0.51220 0.00219 10 -0.51360 -0.51462 0.00102 12 -0.51299 -0.51506 0.00208 14 -0.50119 -0.50302 0.00182 16 -0.51272 -0.51214 -0.00057 18 -0.51387 -0.51391 0.00004 20 -0.51361 -0.51057 -0.00304 22 -0.51004 -0.51218 0.00214 24 -0.51358 -0.51292 -0.00066 26 -0.51543 -0.51328 -0.00215 28 -0.50799 -0.50790 -0.00009 30 -0.51302 -0.51147 -0.00155 32 -0.50874 -0.50954 0.00079 34 -0.51661 -0.51315 -0.00346 36 -0.51007 -0.51215 0.00208 38 -0.51241 -0.51028 -0.00213 40 -0.51110 -0.51051 -0.00059 42 -0.51506 -0.51551 0.00046 44 -0.51315 -0.51109 -0.00206 46 -0.50381 -0.50713 0.00331 48 -0.51486 -0.51458 -0.00029 50 -0.51009 -0.51214 0.00205 52 -0.51119 -0.50883 -0.00237 54 -0.50510 -0.50898 0.00388 56 -0.51698 -0.51972 0.00274 58 -0.51307 -0.51132 -0.00175 60 -0.50701 -0.50861 0.00161 62 -0.51621 -0.51370 -0.00251 64 -0.51008 -0.51215 0.00207 66 -0.51199 -0.50972 -0.00227 68 -0.50906 -0.50992 0.00087 70 -0.51597 -0.51713 0.00117 72 -0.51280 -0.51197 -0.00083 74 -0.51308 -0.51280 -0.00028 76 -0.51515 -0.51122 -0.00393 78 -0.51005 -0.51218 0.00213 80 -0.51341 -0.51225 -0.00116 82 -0.51523 -0.51258 -0.00265 84 -0.51020 -0.50983 -0.00037 86 -0.51252 -0.51252 -0.00000 88 -0.51426 -0.51631 0.00205 90 -0.50846 -0.50915 0.00069 92 -0.51002 -0.51220 0.00218 94 -0.51363 -0.51438 0.00075 96 -0.51359 -0.51481 0.00123 98 -0.50225 -0.50370 0.00146 100 -0.51252 -0.51252 0.00000 102 -0.51426 -0.51632 0.00206 104 -0.50843 -0.50914 0.00071 106 -0.51002 -0.51220 0.00218 108 -0.51363 -0.51439 0.00076 110 -0.51357 -0.51482 0.00125 112 -0.50222 -0.50369 0.00147 114 -0.51280 -0.51198 -0.00082 116 -0.51310 -0.51282 -0.00028 118 -0.51513 -0.51121 -0.00392 120 -0.51005 -0.51218 0.00213 122 -0.51342 -0.51227 -0.00115 124 -0.51525 -0.51260 -0.00265 126 -0.51016 -0.50979 -0.00037 128 -0.51307 -0.51133 -0.00174 130 -0.50704 -0.50863 0.00159 132 -0.51622 -0.51369 -0.00253 134 -0.51008 -0.51215 0.00207 136 -0.51200 -0.50973 -0.00227 138 -0.50910 -0.50993 0.00083 140 -0.51595 -0.51710 0.00115 142 -0.51315 -0.51109 -0.00206 144 -0.50381 -0.50712 0.00332 146 -0.51486 -0.51458 -0.00028 148 -0.51009 -0.51214 0.00205 150 -0.51119 -0.50882 -0.00237 152 -0.50509 -0.50898 0.00389 154 -0.51699 -0.51973 0.00274 156 -0.51302 -0.51146 -0.00155 158 -0.50871 -0.50952 0.00081 160 -0.51660 -0.51316 -0.00344 162 -0.51007 -0.51215 0.00208 164 -0.51240 -0.51027 -0.00213 166 -0.51106 -0.51050 -0.00056 168 -0.51508 -0.51555 0.00047 170 -0.51272 -0.51214 -0.00058 172 -0.51385 -0.51388 0.00003 174 -0.51365 -0.51058 -0.00307 176 -0.51004 -0.51218 0.00214 178 -0.51358 -0.51291 -0.00067 180 -0.51543 -0.51327 -0.00216 182 -0.50804 -0.50794 -0.00009 184 -0.51248 -0.51258 0.00009 186 -0.51416 -0.51670 0.00255 188 -0.50740 -0.50892 0.00151 190 -0.51002 -0.51220 0.00219 192 -0.51360 -0.51461 0.00101 194 -0.51299 -0.51506 0.00207 196 -0.50121 -0.50303 0.00182 198 -0.51257 -0.51242 -0.00015 200 -0.51434 -0.51570 0.00137 202 -0.50999 -0.50951 -0.00048 204 -0.51003 -0.51220 0.00217 206 -0.51366 -0.51401 0.00035 208 -0.51435 -0.51443 0.00008 210 -0.50381 -0.50476 0.00095 212 -0.51288 -0.51180 -0.00108 214 -0.51194 -0.51169 -0.00025 216 -0.51616 -0.51188 -0.00428 218 -0.51006 -0.51217 0.00211 220 -0.51316 -0.51159 -0.00157 222 -0.51441 -0.51188 -0.00253 224 -0.51213 -0.51176 -0.00038 226 -0.51311 -0.51121 -0.00190 228 -0.50554 -0.50790 0.00236 230 -0.51567 -0.51412 -0.00155 232 -0.51008 -0.51214 0.00206 234 -0.51163 -0.50929 -0.00234 236 -0.50726 -0.50947 0.00221 238 -0.51652 -0.51837 0.00185 240 -0.51314 -0.51113 -0.00200 242 -0.50440 -0.50738 0.00299 244 -0.51515 -0.51443 -0.00073 246 -0.51009 -0.51214 0.00205 248 -0.51134 -0.50898 -0.00236 250 -0.50583 -0.50914 0.00331 252 -0.51685 -0.51928 0.00243 254 -0.51295 -0.51162 -0.00133 256 -0.51041 -0.51056 0.00015 258 -0.51664 -0.51255 -0.00409 260 -0.51006 -0.51216 0.00210 262 -0.51281 -0.51090 -0.00191 264 -0.51293 -0.51116 -0.00177 266 -0.51382 -0.51374 -0.00007 268 -0.51264 -0.51229 -0.00035 270 -0.51424 -0.51486 0.00062 272 -0.51185 -0.51000 -0.00185 274 -0.51003 -0.51219 0.00216 276 -0.51365 -0.51350 -0.00015 278 -0.51507 -0.51389 -0.00118 280 -0.50585 -0.50623 0.00038 282 -0.51247 -0.51260 0.00013 284 -0.51411 -0.51684 0.00273 286 -0.50703 -0.50884 0.00181 288 -0.51002 -0.51221 0.00219 290 -0.51359 -0.51470 0.00111 292 -0.51277 -0.51515 0.00237 294 -0.50084 -0.50279 0.00195 296 -0.51264 -0.51230 -0.00034 298 -0.51425 -0.51488 0.00064 300 -0.51181 -0.50999 -0.00182 302 -0.51003 -0.51219 0.00216 304 -0.51365 -0.51352 -0.00014 306 -0.51506 -0.51391 -0.00115 308 -0.50580 -0.50620 0.00039 310 -0.51295 -0.51163 -0.00132 312 -0.51044 -0.51058 0.00014 314 -0.51664 -0.51254 -0.00410 316 -0.51006 -0.51216 0.00210 318 -0.51281 -0.51091 -0.00190 320 -0.51296 -0.51117 -0.00179 322 -0.51379 -0.51370 -0.00008 324 -0.51314 -0.51113 -0.00200 326 -0.50442 -0.50739 0.00298 328 -0.51516 -0.51442 -0.00074 330 -0.51009 -0.51214 0.00205 332 -0.51135 -0.50898 -0.00236 334 -0.50586 -0.50915 0.00329 336 -0.51684 -0.51926 0.00242 338 -0.51311 -0.51121 -0.00190 340 -0.50551 -0.50789 0.00238 342 -0.51565 -0.51413 -0.00153 344 -0.51008 -0.51214 0.00206 346 -0.51162 -0.50928 -0.00234 348 -0.50722 -0.50946 0.00224 350 -0.51653 -0.51840 0.00187 352 -0.51288 -0.51180 -0.00108 354 -0.51191 -0.51167 -0.00024 356 -0.51618 -0.51189 -0.00428 358 -0.51006 -0.51217 0.00211 360 -0.51315 -0.51157 -0.00158 362 -0.51438 -0.51186 -0.00252 364 -0.51217 -0.51180 -0.00037 366 -0.51257 -0.51242 -0.00015 368 -0.51434 -0.51569 0.00135 370 -0.51003 -0.50952 -0.00051 372 -0.51003 -0.51220 0.00217 374 -0.51366 -0.51400 0.00034 376 -0.51437 -0.51442 0.00005 378 -0.50385 -0.50479 0.00094 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.19489E-02 ATOM 3 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.19489E-02 0.42836E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.67705E+00 0.00000E+00 -0.67705E+00 0.00000E+00 0 0 1 0.58499E-17 -0.83088E-17 0.58499E-17 -0.83088E-17 0 0 2 0.64792E-01 0.15000E-17 0.64792E-01 0.15000E-17 0 0 3 0.98661E-18 -0.14340E-16 0.98661E-18 -0.14340E-16 0 0 4 -0.73466E-02 0.64344E-17 -0.73466E-02 0.64344E-17 0 0 5 -0.13030E-16 -0.52327E-17 -0.13030E-16 -0.52327E-17 0 0 6 -0.15645E-01 0.94739E-18 -0.15645E-01 0.94739E-18 0 0 7 -0.61030E-17 0.91464E-17 -0.61030E-17 0.91464E-17 0 0 8 -0.11192E-02 -0.28718E-16 -0.11192E-02 -0.28718E-16 0 0 9 -0.44043E-17 0.47507E-20 -0.44043E-17 0.47507E-20 0 0 10 -0.33735E-02 0.40378E-19 -0.33735E-02 0.40378E-19 0 0 11 0.41466E-17 -0.63359E-17 0.41466E-17 -0.63359E-17 0 0 12 0.33687E-02 -0.10661E-17 0.33687E-02 -0.10661E-17 0 0 13 -0.91473E-17 -0.77208E-17 -0.91473E-17 -0.77208E-17 0 0 14 -0.84289E-03 -0.12948E-17 -0.84289E-03 -0.12948E-17 0 0 15 0.71954E-17 -0.13207E-17 0.71954E-17 -0.13207E-17 0 0 16 0.10556E-03 -0.12927E-16 0.10556E-03 -0.12927E-16 0 0 17 0.83492E-17 -0.50680E-17 0.83492E-17 -0.50680E-17 0 0 18 -0.90068E-03 0.70621E-17 -0.90068E-03 0.70621E-17 0 0 19 0.28889E-17 -0.64370E-17 0.28889E-17 -0.64370E-17 0 0 20 0.31703E-03 -0.44635E-17 0.31703E-03 -0.44635E-17 0 0 21 -0.17941E-17 -0.23301E-16 -0.17941E-17 -0.23301E-16 0 0 22 -0.72268E-03 0.66472E-18 -0.72268E-03 0.66472E-18 0 0 23 -0.42293E-17 0.37393E-17 -0.42293E-17 0.37393E-17 0 0 24 -0.56701E-04 -0.10178E-16 -0.56701E-04 -0.10178E-16 0 0 25 0.10042E-16 -0.12369E-17 0.10042E-16 -0.12369E-17 0 0 26 -0.39091E-03 -0.44277E-17 -0.39091E-03 -0.44277E-17 0 0 27 -0.20316E-17 -0.10558E-16 -0.20316E-17 -0.10558E-16 0 0 28 0.91023E-04 -0.52612E-17 0.91023E-04 -0.52612E-17 0 0 29 -0.37156E-17 -0.63323E-17 -0.37156E-17 -0.63323E-17 0 0 30 -0.12184E-03 0.10406E-16 -0.12184E-03 0.10406E-16 0 0 31 -0.73795E-18 0.24317E-18 -0.73795E-18 0.24317E-18 0 0 32 -0.18520E-03 -0.27119E-16 -0.18520E-03 -0.27119E-16 0 0 33 0.16497E-17 -0.14983E-16 0.16497E-17 -0.14983E-16 0 0 34 -0.16641E-03 -0.25366E-17 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0.79296E-17 0 0175 0.10042E-16 0.12369E-17 0.10042E-16 0.12369E-17 0 0176 -0.56701E-04 0.10171E-16 -0.56701E-04 0.10171E-16 0 0177 -0.42293E-17 -0.37393E-17 -0.42293E-17 -0.37393E-17 0 0178 -0.72268E-03 -0.36044E-17 -0.72268E-03 -0.36044E-17 0 0179 -0.17941E-17 0.23301E-16 -0.17941E-17 0.23301E-16 0 0180 0.31703E-03 0.43517E-17 0.31703E-03 0.43517E-17 0 0181 0.28889E-17 0.64370E-17 0.28889E-17 0.64370E-17 0 0182 -0.90068E-03 -0.18780E-17 -0.90068E-03 -0.18780E-17 0 0183 0.83492E-17 0.50680E-17 0.83492E-17 0.50680E-17 0 0184 0.10556E-03 0.12936E-16 0.10556E-03 0.12936E-16 0 0185 0.71954E-17 0.13207E-17 0.71954E-17 0.13207E-17 0 0186 -0.84289E-03 -0.53683E-17 -0.84289E-03 -0.53683E-17 0 0187 -0.91473E-17 0.77208E-17 -0.91473E-17 0.77208E-17 0 0188 0.33687E-02 0.16437E-17 0.33687E-02 0.16437E-17 0 0189 0.41466E-17 0.63359E-17 0.41466E-17 0.63359E-17 0 0190 -0.33735E-02 -0.26241E-18 -0.33735E-02 -0.26241E-18 0 0191 -0.44043E-17 -0.47507E-20 -0.44043E-17 -0.47507E-20 0 0192 -0.11192E-02 0.28688E-16 -0.11192E-02 0.28688E-16 0 0193 -0.61030E-17 -0.91464E-17 -0.61030E-17 -0.91464E-17 0 0194 -0.15645E-01 -0.19472E-17 -0.15645E-01 -0.19472E-17 0 0195 -0.13030E-16 0.52327E-17 -0.13030E-16 0.52327E-17 0 0196 -0.73466E-02 -0.65458E-17 -0.73466E-02 -0.65458E-17 0 0197 0.98661E-18 0.14340E-16 0.98661E-18 0.14340E-16 0 0198 0.64792E-01 0.16144E-17 0.64792E-01 0.16144E-17 0 0199 0.58499E-17 0.83088E-17 0.58499E-17 0.83088E-17 v-mean, v0,u0 (2.455006631123081E-002,-1.043803814045392E-019) (1.370605649067682E-003,-1.043803814045392E-019) (432.006647448338,0.000000000000000E+000) (-2.317946066216313E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -524.009892 SPHERE CHARGE L= 2 : 0.000210 SPHERE CHARGE L= 3 : 0.008604 SPHERE CHARGE L= 4 : 0.000391 SPHERE CHARGE L= 4 : 0.000000 SPHERE CHARGE L= 5 : 0.000017 SPHERE CHARGE L= 6 : -0.000001 SPHERE CHARGE L= 6 : 0.000131 SPHERE CHARGE TOTAL= -524.000539 SPHERE= 2 Fe1 L= 0 : -524.009892 SPHERE CHARGE L= 2 : 0.000210 SPHERE CHARGE L= 3 : 0.008604 SPHERE CHARGE L= 4 : 0.000391 SPHERE CHARGE L= 4 : 0.000000 SPHERE CHARGE L= 5 : 0.000017 SPHERE CHARGE L= 6 : -0.000001 SPHERE CHARGE L= 6 : 0.000131 SPHERE CHARGE TOTAL= -524.000539 SPHERE= 3 As1 L= 0 : -937.920917 SPHERE CHARGE L= 1 : 0.001229 SPHERE CHARGE L= 2 : 0.000007 SPHERE CHARGE L= 3 : 0.000289 SPHERE CHARGE L= 4 : 0.000135 SPHERE CHARGE L= 4 : 0.000057 SPHERE CHARGE L= 5 : 0.000002 SPHERE CHARGE L= 5 : 0.000037 SPHERE CHARGE L= 6 : 0.000001 SPHERE CHARGE L= 6 : 0.000006 SPHERE CHARGE TOTAL= -937.919155 SPHERE= 4 As1 L= 0 : -937.920917 SPHERE CHARGE L= 1 : 0.001229 SPHERE CHARGE L= 2 : 0.000007 SPHERE CHARGE L= 3 : 0.000289 SPHERE CHARGE L= 4 : 0.000135 SPHERE CHARGE L= 4 : 0.000057 SPHERE CHARGE L= 5 : 0.000002 SPHERE CHARGE L= 5 : 0.000037 SPHERE CHARGE L= 6 : 0.000001 SPHERE CHARGE L= 6 : 0.000006 SPHERE CHARGE TOTAL= -937.919155 SPHERE= 5 K 1 L= 0 : -249.283837 SPHERE CHARGE L= 2 : 0.000002 SPHERE CHARGE L= 4 : 0.000011 SPHERE CHARGE L= 4 : 0.000007 SPHERE CHARGE L= 6 : 0.000000 SPHERE CHARGE L= 6 : 0.000001 SPHERE CHARGE TOTAL= -249.283816 PLANE WAVE CONTRIBUTION TOTAL= -0.296055 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -15.091801 SPHERE 2 As1 = -36.798831 SPHERE 3 K 1 = -6.570514 -------------------------------------------------------------------------------- TOTAL VALUE = -3231.880405 (H) :DEN : DENSITY INTEGRAL = -6463.76081010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72003 -0.11832 -0.60171 v5,v5c,v5x -0.72003 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69985 v5,v5c,v5x -1.54046 -0.84062 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.5 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 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 : 1.5 41. PERCENT TIME XCPOT INTERST : 1.7 47. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.12 0.00 TIME REANALYSE : 0.1 3. PERCENT