-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 632 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 0.633 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 0.366 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Ca1 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 iff1-3,faciff 60 60 180 2.00000000000000 allocation of cfft,cfft1,ust,fft: 62 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 = 0.245605051 0.000000000 L= 2 M= 0 SPHERE MM = 0.082908086 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.673540999 L= 4 M= 0 SPHERE MM = 0.456411116 0.000000000 L= 4 M= 4 SPHERE MM = 0.158582089 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 -0.021348913 L= 6 M= 0 SPHERE MM = -0.274269252 0.000000000 L= 6 M= 4 SPHERE MM = 0.859043534 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.673540999 L= 4 M=-4 SPHERE MM = 0.158582089 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 0.021348913 L= 6 M=-4 SPHERE MM = 0.859043534 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.500 0.250 L= 0 M= 0 SPHERE MM = 0.651555858 0.000000000 L= 1 M= 0 SPHERE MM = -0.050509342 0.000000000 L= 2 M= 0 SPHERE MM = 0.020838273 0.000000000 L= 3 M= 0 SPHERE MM = 0.114518488 0.000000000 L= 4 M= 0 SPHERE MM = 0.107756529 0.000000000 L= 4 M= 4 SPHERE MM = -0.048930146 0.000000000 L= 5 M= 0 SPHERE MM = 0.031435943 0.000000000 L= 5 M= 4 SPHERE MM = -0.069299547 0.000000000 L= 6 M= 0 SPHERE MM = -0.035536060 0.000000000 L= 6 M= 4 SPHERE MM = -0.042066310 0.000000000 L= 4 M=-4 SPHERE MM = -0.048930146 0.000000000 L= 5 M=-4 SPHERE MM = -0.069299547 0.000000000 L= 6 M=-4 SPHERE MM = -0.042066310 0.000000000 ATOM= 3 Ca1 Z=20.00 LM= 6 POSITION= 0.000 0.000 0.633 L= 0 M= 0 SPHERE MM = 0.485284101 0.000000000 L= 2 M= 0 SPHERE MM = -0.005254310 0.000000000 L= 4 M= 0 SPHERE MM = 0.178970353 0.000000000 L= 4 M= 4 SPHERE MM = 0.145515965 0.000000000 L= 6 M= 0 SPHERE MM = -0.183539485 0.000000000 L= 6 M= 4 SPHERE MM = 0.196163538 0.000000000 L= 4 M=-4 SPHERE MM = 0.145515965 0.000000000 L= 6 M=-4 SPHERE MM = 0.196163538 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.769882703 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.089386720 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.662819209 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.450572797 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.129636975 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.019341952 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.269113559 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.848358810 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.662819209 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.129636975 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.019341952 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.848358810 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.000 0.633 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.013780250 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.049376980 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.022497476 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.116973026 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.107298790 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.048697827 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031271680 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.067713130 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.035259250 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.041939283 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.048697827 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.067713130 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.041939283 0.000000000 ATOM= 3 Ca1 Z=20.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.080325613 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.003739693 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.172596760 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.140378819 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.181466871 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.194128643 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.140378819 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.194128643 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.500 0.000 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.015487754 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.006478633 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010721790 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.005838319 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.028945114 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.002006961 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005155694 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010684725 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010721790 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.028945114 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.002006961 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010684725 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.000 0.000 0.633 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.665336109 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001132362 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001659202 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.002454538 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000457739 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000232318 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000164263 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.001586417 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000276810 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000127028 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000232318 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.001586417 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000127028 0.000000000 ATOM= 3 Ca1 Z=20.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.565609714 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001514617 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.006373593 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.005137146 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.002072614 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.002034895 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.005137146 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.002034895 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 =29.95733 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.95948 *10**21 V / m**2 V20 TOT/SRF= 1.69696 -0.02502 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 -0.97974 0.00000 0.00000 -0.97974 0.00000 0.00000 0.00000 -0.97974 0.00000 0.00000 -0.97974 0.00000 0.00000 0.00000 1.95948 0.00000 0.00000 1.95948 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 = 0.19987E+00 :EFG002: EFG = 2.63256 *10**21 V / m**2 V20 TOT/SRF= 2.27986 0.00776 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 -1.31628 0.00000 0.00000 -1.31628 0.00000 0.00000 0.00000 -1.31628 0.00000 0.00000 -1.31628 0.00000 0.00000 0.00000 2.63256 0.00000 0.00000 2.63256 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: 40.0000000000000 7.755424908557492E-005 nuc: 1 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37883E+00 :EFG003: EFG = -0.82410 *10**21 V / m**2 V20 TOT/SRF= -0.71369 -0.04061 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 0.41205 0.00000 0.00000 0.41205 0.00000 0.00000 0.00000 0.41205 0.00000 0.00000 0.41205 0.00000 0.00000 0.00000 -0.82410 0.00000 0.00000 -0.82410 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) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.67047 -0.67777 0.00730 4 -0.68117 -0.68553 0.00435 6 -0.69781 -0.69775 -0.00006 8 -0.71281 -0.70907 -0.00374 10 -0.71964 -0.71435 -0.00529 12 -0.71547 -0.71112 -0.00435 14 -0.70201 -0.70089 -0.00112 16 -0.68505 -0.68835 0.00330 18 -0.67225 -0.67906 0.00680 20 -0.66938 -0.67698 0.00760 22 -0.67768 -0.68299 0.00531 24 -0.69349 -0.69455 0.00106 26 -0.70962 -0.70664 -0.00299 28 -0.71893 -0.71379 -0.00513 30 -0.71753 -0.71271 -0.00482 32 -0.70599 -0.70388 -0.00211 34 -0.68920 -0.69139 0.00219 36 -0.67468 -0.68081 0.00613 38 -0.64895 -0.65727 0.00832 40 -0.66716 -0.67387 0.00672 42 -0.71913 -0.71819 -0.00095 44 -0.78046 -0.77321 -0.00725 46 -0.82124 -0.81376 -0.00748 48 -0.82613 -0.81886 -0.00728 50 -0.79342 -0.78572 -0.00769 52 -0.73498 -0.73185 -0.00313 54 -0.67745 -0.68282 0.00536 56 -0.65007 -0.65834 0.00827 58 -0.65913 -0.66672 0.00759 60 -0.70389 -0.70524 0.00136 62 -0.76613 -0.75977 -0.00636 64 -0.81404 -0.80636 -0.00768 66 -0.82861 -0.82145 -0.00716 68 -0.80470 -0.79690 -0.00780 70 -0.75082 -0.74584 -0.00498 72 -0.68982 -0.69336 0.00353 74 -0.65345 -0.66151 0.00806 76 -0.64729 -0.64415 -0.00314 78 -0.69210 -0.69562 0.00352 80 -0.78641 -0.78478 -0.00164 82 -0.87392 -0.87584 0.00192 84 -0.91401 -0.92095 0.00694 86 -0.88947 -0.89312 0.00365 88 -0.81099 -0.80923 -0.00176 90 -0.71281 -0.71537 0.00256 92 -0.65303 -0.65242 -0.00061 94 -0.64419 -0.63915 -0.00505 96 -0.67506 -0.67835 0.00329 98 -0.76117 -0.76052 -0.00065 100 -0.85532 -0.85558 0.00026 102 -0.90982 -0.91615 0.00633 104 -0.90156 -0.90674 0.00519 106 -0.83417 -0.83311 -0.00106 108 -0.73624 -0.73718 0.00094 110 -0.66210 -0.66388 0.00178 112 -0.65057 -0.63921 -0.01135 114 -0.66886 -0.66730 -0.00155 116 -0.74473 -0.74520 0.00047 118 -0.84795 -0.84699 -0.00096 120 -0.92118 -0.92504 0.00386 122 -0.93030 -0.93500 0.00470 124 -0.87069 -0.87082 0.00012 126 -0.77078 -0.76998 -0.00079 128 -0.68184 -0.68270 0.00086 130 -0.65146 -0.64099 -0.01047 132 -0.65992 -0.65512 -0.00480 134 -0.72042 -0.72204 0.00162 136 -0.82326 -0.82167 -0.00159 138 -0.90789 -0.91061 0.00272 140 -0.93495 -0.94009 0.00514 142 -0.89088 -0.89229 0.00142 144 -0.79729 -0.79573 -0.00156 146 -0.69914 -0.70106 0.00192 148 -0.65438 -0.64632 -0.00807 150 -0.68162 -0.68775 0.00613 152 -0.72504 -0.72781 0.00278 154 -0.79141 -0.79020 -0.00121 156 -0.85044 -0.84722 -0.00321 158 -0.87835 -0.87354 -0.00481 160 -0.86117 -0.85744 -0.00373 162 -0.80789 -0.80609 -0.00180 164 -0.74069 -0.74232 0.00163 166 -0.68881 -0.69443 0.00562 168 -0.67725 -0.68366 0.00641 170 -0.71087 -0.71476 0.00389 172 -0.77440 -0.77396 -0.00044 174 -0.83774 -0.83502 -0.00273 176 -0.87539 -0.87079 -0.00460 178 -0.86958 -0.86537 -0.00421 180 -0.82345 -0.82117 -0.00228 182 -0.75732 -0.75785 0.00053 184 -0.69866 -0.70352 0.00486 186 -0.77021 -0.76959 -0.00062 188 -0.77364 -0.77328 -0.00037 190 -0.77817 -0.77851 0.00034 192 -0.77695 -0.77703 0.00008 194 -0.77170 -0.77118 -0.00053 196 -0.77077 -0.77019 -0.00059 198 -0.77574 -0.77563 -0.00012 200 -0.77849 -0.77891 0.00042 202 -0.77506 -0.77485 -0.00021 204 -0.77046 -0.76986 -0.00060 206 -0.77230 -0.77181 -0.00048 208 -0.77745 -0.77763 0.00018 210 -0.77786 -0.77813 0.00027 212 -0.77295 -0.77252 -0.00043 214 -0.77027 -0.76966 -0.00061 216 -0.77435 -0.77406 -0.00029 218 -0.77838 -0.77878 0.00039 220 -0.77638 -0.77636 -0.00002 222 -0.77119 -0.77063 -0.00056 224 -0.87283 -0.86841 -0.00442 226 -0.83078 -0.82827 -0.00250 228 -0.76584 -0.76586 0.00002 230 -0.70450 -0.70889 0.00440 232 -0.67615 -0.68262 0.00647 234 -0.69342 -0.69869 0.00527 236 -0.74892 -0.74998 0.00106 238 -0.81580 -0.81376 -0.00205 240 -0.86568 -0.86171 -0.00398 242 -0.87723 -0.87250 -0.00473 244 -0.84431 -0.84135 -0.00297 246 -0.78294 -0.78210 -0.00085 248 -0.71774 -0.72108 0.00334 250 -0.67907 -0.68537 0.00630 252 -0.68487 -0.69078 0.00591 254 -0.73271 -0.73491 0.00220 256 -0.79974 -0.79822 -0.00152 258 -0.85607 -0.85260 -0.00347 260 -0.93553 -0.94073 0.00520 262 -0.89982 -0.90189 0.00208 264 -0.81039 -0.80872 -0.00167 266 -0.70933 -0.71125 0.00192 268 -0.65678 -0.65029 -0.00649 270 -0.65264 -0.64321 -0.00942 272 -0.68995 -0.69153 0.00157 274 -0.78404 -0.78278 -0.00126 276 -0.88114 -0.88190 0.00076 278 -0.93320 -0.93817 0.00497 280 -0.91503 -0.91835 0.00332 282 -0.83581 -0.83446 -0.00135 284 -0.73227 -0.73338 0.00111 286 -0.66392 -0.66080 -0.00312 288 -0.65079 -0.63966 -0.01113 290 -0.67481 -0.67461 -0.00020 292 -0.75762 -0.75743 -0.00019 294 -0.85960 -0.85914 -0.00046 296 -0.92629 -0.93061 0.00432 298 -0.90619 -0.91200 0.00582 300 -0.84503 -0.84457 -0.00046 302 -0.74860 -0.74869 0.00010 304 -0.66807 -0.67075 0.00268 306 -0.64347 -0.63789 -0.00557 308 -0.65711 -0.65776 0.00065 310 -0.72426 -0.72605 0.00179 312 -0.82280 -0.82129 -0.00150 314 -0.89597 -0.90043 0.00446 316 -0.91244 -0.91914 0.00671 318 -0.86497 -0.86604 0.00107 320 -0.77382 -0.77258 -0.00124 322 -0.68308 -0.68666 0.00357 324 -0.64545 -0.64123 -0.00421 326 -0.64978 -0.64788 -0.00190 328 -0.70204 -0.70521 0.00317 330 -0.79884 -0.79703 -0.00181 332 -0.88211 -0.88490 0.00280 334 -0.82892 -0.82178 -0.00714 336 -0.80963 -0.80187 -0.00776 338 -0.75857 -0.75284 -0.00573 340 -0.69667 -0.69915 0.00248 342 -0.65600 -0.66386 0.00786 344 -0.65147 -0.65966 0.00819 346 -0.68340 -0.68790 0.00450 348 -0.74293 -0.73883 -0.00410 350 -0.79928 -0.79150 -0.00778 352 -0.82768 -0.82048 -0.00720 354 -0.81792 -0.81034 -0.00759 356 -0.77344 -0.76658 -0.00686 358 -0.71140 -0.71160 0.00020 360 -0.66285 -0.67006 0.00721 362 -0.64923 -0.65754 0.00831 364 -0.67203 -0.67813 0.00610 366 -0.72702 -0.72495 -0.00207 368 -0.78713 -0.77961 -0.00752 370 -0.82398 -0.81661 -0.00737 372 -0.71831 -0.71331 -0.00500 374 -0.70785 -0.70529 -0.00256 376 -0.69134 -0.69296 0.00163 378 -0.67611 -0.68185 0.00574 380 -0.66910 -0.67678 0.00768 382 -0.67339 -0.67988 0.00649 384 -0.68710 -0.68985 0.00275 386 -0.70404 -0.70241 -0.00163 388 -0.71658 -0.71197 -0.00461 390 -0.71937 -0.71414 -0.00523 392 -0.71128 -0.70790 -0.00338 394 -0.69566 -0.69615 0.00050 396 -0.67937 -0.68422 0.00484 398 -0.66984 -0.67731 0.00747 400 -0.67128 -0.67835 0.00707 402 -0.68307 -0.68691 0.00384 404 -0.69993 -0.69933 -0.00060 406 -0.71421 -0.71015 -0.00406 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.41605E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.41605E-02 0.11353E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85368 -0.85385 0.00017 4 -0.85370 -0.85384 0.00014 6 -0.85370 -0.85383 0.00013 8 -0.85369 -0.85384 0.00015 10 -0.85368 -0.85385 0.00018 12 -0.85369 -0.85385 0.00016 14 -0.85370 -0.85383 0.00013 16 -0.85370 -0.85384 0.00014 18 -0.85368 -0.85385 0.00017 20 -0.85368 -0.85385 0.00017 22 -0.85369 -0.85384 0.00015 24 -0.85370 -0.85383 0.00013 26 -0.85369 -0.85384 0.00015 28 -0.85368 -0.85385 0.00017 30 -0.85368 -0.85385 0.00017 32 -0.85370 -0.85384 0.00014 34 -0.85370 -0.85383 0.00013 36 -0.85369 -0.85385 0.00016 38 -0.85493 -0.85521 0.00028 40 -0.85511 -0.85507 -0.00004 42 -0.85538 -0.85487 -0.00050 44 -0.85530 -0.85493 -0.00037 46 -0.85501 -0.85515 0.00014 48 -0.85496 -0.85519 0.00023 50 -0.85523 -0.85498 -0.00025 52 -0.85539 -0.85486 -0.00054 54 -0.85519 -0.85501 -0.00018 56 -0.85494 -0.85520 0.00026 58 -0.85504 -0.85513 0.00009 60 -0.85533 -0.85491 -0.00042 62 -0.85536 -0.85489 -0.00047 64 -0.85508 -0.85510 0.00002 66 -0.85493 -0.85521 0.00028 68 -0.85515 -0.85504 -0.00011 70 -0.85539 -0.85486 -0.00052 72 -0.85527 -0.85495 -0.00031 74 -0.85498 -0.85517 0.00019 76 -0.85645 -0.85720 0.00075 78 -0.85710 -0.85668 -0.00042 80 -0.85738 -0.85646 -0.00092 82 -0.85684 -0.85689 0.00005 84 -0.85634 -0.85729 0.00095 86 -0.85667 -0.85703 0.00036 88 -0.85731 -0.85652 -0.00079 90 -0.85725 -0.85656 -0.00068 92 -0.85659 -0.85709 0.00051 94 -0.85637 -0.85727 0.00090 96 -0.85693 -0.85682 -0.00012 98 -0.85740 -0.85645 -0.00095 100 -0.85702 -0.85675 -0.00027 102 -0.85640 -0.85724 0.00084 104 -0.85652 -0.85715 0.00064 106 -0.85718 -0.85662 -0.00056 108 -0.85735 -0.85648 -0.00087 110 -0.85675 -0.85696 0.00021 112 -0.85948 -0.85985 0.00037 114 -0.85921 -0.85938 0.00017 116 -0.85883 -0.85872 -0.00012 118 -0.85894 -0.85890 -0.00004 120 -0.85936 -0.85965 0.00029 122 -0.85943 -0.85977 0.00034 124 -0.85904 -0.85908 0.00004 126 -0.85881 -0.85867 -0.00014 128 -0.85910 -0.85918 0.00008 130 -0.85946 -0.85981 0.00036 132 -0.85932 -0.85957 0.00025 134 -0.85890 -0.85883 -0.00007 136 -0.85886 -0.85877 -0.00010 138 -0.85927 -0.85948 0.00021 140 -0.85947 -0.85984 0.00037 142 -0.85915 -0.85928 0.00013 144 -0.85882 -0.85868 -0.00013 146 -0.85899 -0.85899 0.00000 148 -0.85940 -0.85972 0.00032 150 -0.86844 -0.86767 -0.00077 152 -0.86457 -0.86478 0.00021 154 -0.86296 -0.86356 0.00061 156 -0.86612 -0.86594 -0.00018 158 -0.86910 -0.86816 -0.00094 160 -0.86716 -0.86672 -0.00044 162 -0.86339 -0.86389 0.00050 164 -0.86372 -0.86414 0.00042 166 -0.86764 -0.86708 -0.00056 168 -0.86896 -0.86806 -0.00090 170 -0.86559 -0.86554 -0.00004 172 -0.86287 -0.86350 0.00063 174 -0.86507 -0.86515 0.00009 176 -0.86874 -0.86790 -0.00084 178 -0.86807 -0.86740 -0.00067 180 -0.86412 -0.86444 0.00032 182 -0.86313 -0.86370 0.00057 184 -0.86665 -0.86634 -0.00031 186 -0.89050 -0.89056 0.00007 188 -0.88434 -0.88450 0.00015 190 -0.87588 -0.87587 0.00000 192 -0.87823 -0.87831 0.00008 194 -0.88783 -0.88795 0.00012 196 -0.88950 -0.88958 0.00009 198 -0.88050 -0.88063 0.00013 200 -0.87525 -0.87522 -0.00003 202 -0.88176 -0.88190 0.00014 204 -0.89004 -0.89012 0.00008 206 -0.88677 -0.88691 0.00014 208 -0.87728 -0.87733 0.00005 210 -0.87649 -0.87651 0.00002 212 -0.88559 -0.88574 0.00015 214 -0.89038 -0.89045 0.00007 216 -0.88305 -0.88320 0.00015 218 -0.87546 -0.87544 -0.00002 220 -0.87931 -0.87942 0.00010 222 -0.88875 -0.88885 0.00010 224 -0.91913 -0.91968 0.00055 226 -0.90302 -0.90284 -0.00018 228 -0.89659 -0.89574 -0.00084 230 -0.90935 -0.90959 0.00024 232 -0.92195 -0.92252 0.00057 234 -0.91370 -0.91412 0.00042 236 -0.89829 -0.89765 -0.00064 238 -0.89961 -0.89911 -0.00050 240 -0.91572 -0.91620 0.00048 242 -0.92137 -0.92194 0.00057 244 -0.90715 -0.90727 0.00012 246 -0.89624 -0.89535 -0.00089 248 -0.90502 -0.90500 -0.00003 250 -0.92042 -0.92098 0.00056 252 -0.91755 -0.91807 0.00052 254 -0.90120 -0.90086 -0.00034 256 -0.89728 -0.89652 -0.00076 258 -0.91156 -0.91190 0.00034 260 -0.94384 -0.94337 -0.00046 262 -0.93224 -0.93220 -0.00005 264 -0.91625 -0.91630 0.00005 266 -0.92069 -0.92079 0.00010 268 -0.93883 -0.93857 -0.00026 270 -0.94196 -0.94158 -0.00038 272 -0.92498 -0.92506 0.00009 274 -0.91507 -0.91510 0.00003 276 -0.92735 -0.92741 0.00006 278 -0.94299 -0.94257 -0.00043 280 -0.93683 -0.93664 -0.00019 282 -0.91889 -0.91899 0.00009 284 -0.91740 -0.91748 0.00007 286 -0.93461 -0.93449 -0.00012 288 -0.94362 -0.94317 -0.00045 290 -0.92980 -0.92981 0.00001 292 -0.91547 -0.91550 0.00004 294 -0.92273 -0.92283 0.00010 296 -0.94056 -0.94023 -0.00033 298 -0.93331 -0.93270 -0.00061 300 -0.92208 -0.92260 0.00052 302 -0.91740 -0.91834 0.00094 304 -0.92657 -0.92665 0.00008 306 -0.93521 -0.93440 -0.00081 308 -0.92959 -0.92937 -0.00022 310 -0.91866 -0.91949 0.00083 312 -0.91962 -0.92037 0.00075 314 -0.93098 -0.93061 -0.00037 316 -0.93482 -0.93405 -0.00077 318 -0.92502 -0.92526 0.00023 320 -0.91714 -0.91811 0.00097 322 -0.92351 -0.92389 0.00038 324 -0.93418 -0.93348 -0.00070 326 -0.93223 -0.93173 -0.00050 328 -0.92077 -0.92141 0.00064 330 -0.91791 -0.91881 0.00090 332 -0.92811 -0.92803 -0.00007 334 -0.90272 -0.90223 -0.00049 336 -0.90067 -0.90053 -0.00014 338 -0.89777 -0.89812 0.00035 340 -0.89859 -0.89880 0.00021 342 -0.90184 -0.90150 -0.00034 344 -0.90239 -0.90196 -0.00043 346 -0.89937 -0.89945 0.00008 348 -0.89755 -0.89794 0.00039 350 -0.89980 -0.89981 0.00001 352 -0.90257 -0.90211 -0.00047 354 -0.90149 -0.90121 -0.00028 356 -0.89826 -0.89853 0.00027 358 -0.89798 -0.89830 0.00032 360 -0.90109 -0.90088 -0.00021 362 -0.90269 -0.90220 -0.00048 364 -0.90024 -0.90017 -0.00006 366 -0.89762 -0.89800 0.00038 368 -0.89896 -0.89911 0.00015 370 -0.90215 -0.90175 -0.00039 372 -0.87128 -0.87126 -0.00001 374 -0.87112 -0.87114 0.00002 376 -0.87106 -0.87109 0.00003 378 -0.87118 -0.87119 0.00001 380 -0.87130 -0.87129 -0.00002 382 -0.87123 -0.87122 0.00000 384 -0.87107 -0.87111 0.00003 386 -0.87109 -0.87112 0.00003 388 -0.87125 -0.87124 -0.00001 390 -0.87130 -0.87128 -0.00002 392 -0.87116 -0.87117 0.00001 394 -0.87105 -0.87109 0.00004 396 -0.87114 -0.87116 0.00002 398 -0.87129 -0.87127 -0.00002 400 -0.87126 -0.87125 -0.00001 402 -0.87110 -0.87113 0.00002 404 -0.87106 -0.87110 0.00003 406 -0.87121 -0.87121 0.00000 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.43322E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.080 and MAX DIFF: 0.43322E-03 0.96517E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.42265 -0.41968 -0.00297 4 -0.42264 -0.42039 -0.00225 6 -0.42264 -0.42069 -0.00195 8 -0.42264 -0.42010 -0.00254 10 -0.42265 -0.41956 -0.00309 12 -0.42265 -0.41991 -0.00273 14 -0.42264 -0.42061 -0.00203 16 -0.42264 -0.42055 -0.00209 18 -0.42265 -0.41983 -0.00282 20 -0.42265 -0.41958 -0.00307 22 -0.42264 -0.42020 -0.00244 24 -0.42264 -0.42071 -0.00193 26 -0.42264 -0.42030 -0.00234 28 -0.42265 -0.41962 -0.00303 30 -0.42265 -0.41975 -0.00290 32 -0.42264 -0.42047 -0.00216 34 -0.42264 -0.42066 -0.00198 36 -0.42264 -0.42001 -0.00264 38 -0.42724 -0.42302 -0.00422 40 -0.43067 -0.43226 0.00158 42 -0.43694 -0.44538 0.00845 44 -0.43502 -0.44168 0.00666 46 -0.42861 -0.42699 -0.00162 48 -0.42773 -0.42451 -0.00323 50 -0.43329 -0.43815 0.00485 52 -0.43747 -0.44638 0.00891 54 -0.43240 -0.43621 0.00381 56 -0.42746 -0.42369 -0.00377 58 -0.42921 -0.42859 -0.00062 60 -0.43578 -0.44317 0.00739 62 -0.43642 -0.44442 0.00799 64 -0.42990 -0.43036 0.00046 66 -0.42729 -0.42319 -0.00411 68 -0.43151 -0.43422 0.00271 70 -0.43729 -0.44605 0.00875 72 -0.43418 -0.43999 0.00581 74 -0.42812 -0.42562 -0.00250 76 -0.43837 -0.43273 -0.00563 78 -0.47832 -0.48007 0.00175 80 -0.49760 -0.50002 0.00242 82 -0.46087 -0.46108 0.00022 84 -0.43319 -0.42473 -0.00845 86 -0.45008 -0.44835 -0.00173 88 -0.49236 -0.49465 0.00229 90 -0.48838 -0.49054 0.00217 92 -0.44548 -0.44251 -0.00297 94 -0.43420 -0.42638 -0.00782 96 -0.46672 -0.46761 0.00090 98 -0.49868 -0.50112 0.00244 100 -0.47261 -0.47401 0.00140 102 -0.43592 -0.42907 -0.00685 104 -0.44156 -0.43726 -0.00430 106 -0.48364 -0.48564 0.00200 108 -0.49547 -0.49784 0.00237 110 -0.45526 -0.45460 -0.00066 112 -0.42558 -0.42253 -0.00305 114 -0.45717 -0.46164 0.00447 116 -0.52322 -0.51722 -0.00600 118 -0.50405 -0.50154 -0.00251 120 -0.43629 -0.43934 0.00305 122 -0.42897 -0.42882 -0.00015 124 -0.48580 -0.48658 0.00079 126 -0.52832 -0.52144 -0.00687 128 -0.47600 -0.47837 0.00237 130 -0.42701 -0.42536 -0.00165 132 -0.44194 -0.44610 0.00416 134 -0.51179 -0.50785 -0.00395 136 -0.51824 -0.51313 -0.00512 138 -0.44895 -0.45360 0.00465 140 -0.42592 -0.42324 -0.00268 142 -0.46631 -0.46997 0.00366 144 -0.52661 -0.52002 -0.00658 146 -0.49528 -0.49438 -0.00090 148 -0.43200 -0.43353 0.00153 150 -0.42425 -0.42670 0.00245 152 -0.45223 -0.45856 0.00633 154 -0.47947 -0.47198 -0.00748 156 -0.43295 -0.44578 0.01283 158 -0.42691 -0.42132 -0.00559 160 -0.42562 -0.43721 0.01159 162 -0.47168 -0.46837 -0.00331 164 -0.46592 -0.46561 -0.00031 166 -0.42409 -0.43329 0.00920 168 -0.42618 -0.42243 -0.00375 170 -0.43860 -0.45018 0.01158 172 -0.48110 -0.47272 -0.00837 174 -0.44517 -0.45448 0.00930 176 -0.42519 -0.42424 -0.00095 178 -0.42375 -0.42975 0.00600 180 -0.45930 -0.46230 0.00300 182 -0.47628 -0.47052 -0.00576 184 -0.42857 -0.44142 0.01285 186 -0.43749 -0.42054 -0.01695 188 -0.42158 -0.42608 0.00450 190 -0.43917 -0.43395 -0.00522 192 -0.42949 -0.43173 0.00224 194 -0.42841 -0.42292 -0.00549 196 -0.43383 -0.42143 -0.01240 198 -0.42348 -0.42961 0.00613 200 -0.44228 -0.43455 -0.00773 202 -0.42169 -0.42845 0.00676 204 -0.43581 -0.42094 -0.01488 206 -0.42558 -0.42388 -0.00171 208 -0.43300 -0.43262 -0.00038 210 -0.43635 -0.43337 -0.00297 212 -0.42318 -0.42494 0.00176 214 -0.43707 -0.42064 -0.01643 216 -0.42104 -0.42726 0.00622 218 -0.44121 -0.43435 -0.00686 220 -0.42619 -0.43072 0.00453 222 -0.43127 -0.42210 -0.00918 224 -0.42425 -0.42670 0.00245 226 -0.45223 -0.45856 0.00633 228 -0.47947 -0.47198 -0.00748 230 -0.43295 -0.44578 0.01283 232 -0.42691 -0.42132 -0.00559 234 -0.42562 -0.43721 0.01159 236 -0.47168 -0.46837 -0.00331 238 -0.46592 -0.46561 -0.00031 240 -0.42409 -0.43329 0.00920 242 -0.42618 -0.42243 -0.00375 244 -0.43860 -0.45018 0.01158 246 -0.48110 -0.47272 -0.00837 248 -0.44517 -0.45448 0.00930 250 -0.42519 -0.42424 -0.00095 252 -0.42375 -0.42975 0.00600 254 -0.45930 -0.46230 0.00300 256 -0.47628 -0.47052 -0.00576 258 -0.42857 -0.44142 0.01285 260 -0.42558 -0.42253 -0.00305 262 -0.45717 -0.46164 0.00447 264 -0.52322 -0.51722 -0.00600 266 -0.50405 -0.50154 -0.00251 268 -0.43629 -0.43934 0.00305 270 -0.42897 -0.42882 -0.00015 272 -0.48580 -0.48658 0.00079 274 -0.52832 -0.52144 -0.00687 276 -0.47600 -0.47837 0.00237 278 -0.42701 -0.42536 -0.00165 280 -0.44194 -0.44610 0.00416 282 -0.51179 -0.50785 -0.00395 284 -0.51824 -0.51313 -0.00512 286 -0.44895 -0.45360 0.00465 288 -0.42592 -0.42324 -0.00268 290 -0.46631 -0.46997 0.00366 292 -0.52661 -0.52002 -0.00658 294 -0.49528 -0.49438 -0.00090 296 -0.43200 -0.43353 0.00153 298 -0.43837 -0.43273 -0.00563 300 -0.47832 -0.48007 0.00175 302 -0.49760 -0.50002 0.00242 304 -0.46087 -0.46108 0.00022 306 -0.43319 -0.42473 -0.00845 308 -0.45008 -0.44835 -0.00173 310 -0.49236 -0.49465 0.00229 312 -0.48838 -0.49054 0.00217 314 -0.44548 -0.44251 -0.00297 316 -0.43420 -0.42638 -0.00782 318 -0.46672 -0.46761 0.00090 320 -0.49868 -0.50112 0.00244 322 -0.47261 -0.47401 0.00140 324 -0.43592 -0.42907 -0.00685 326 -0.44156 -0.43726 -0.00430 328 -0.48364 -0.48564 0.00200 330 -0.49547 -0.49784 0.00237 332 -0.45526 -0.45460 -0.00066 334 -0.42724 -0.42302 -0.00422 336 -0.43067 -0.43226 0.00158 338 -0.43694 -0.44538 0.00845 340 -0.43502 -0.44168 0.00666 342 -0.42861 -0.42699 -0.00162 344 -0.42773 -0.42451 -0.00323 346 -0.43329 -0.43815 0.00485 348 -0.43747 -0.44638 0.00891 350 -0.43240 -0.43621 0.00381 352 -0.42746 -0.42369 -0.00377 354 -0.42921 -0.42859 -0.00062 356 -0.43578 -0.44317 0.00739 358 -0.43642 -0.44442 0.00799 360 -0.42990 -0.43036 0.00046 362 -0.42729 -0.42319 -0.00411 364 -0.43151 -0.43422 0.00271 366 -0.43729 -0.44605 0.00875 368 -0.43418 -0.43999 0.00581 370 -0.42812 -0.42562 -0.00250 372 -0.42265 -0.41968 -0.00297 374 -0.42264 -0.42039 -0.00225 376 -0.42264 -0.42069 -0.00195 378 -0.42264 -0.42010 -0.00254 380 -0.42265 -0.41956 -0.00309 382 -0.42265 -0.41991 -0.00273 384 -0.42264 -0.42061 -0.00203 386 -0.42264 -0.42055 -0.00209 388 -0.42265 -0.41983 -0.00282 390 -0.42265 -0.41958 -0.00307 392 -0.42264 -0.42020 -0.00244 394 -0.42264 -0.42071 -0.00193 396 -0.42264 -0.42030 -0.00234 398 -0.42265 -0.41962 -0.00303 400 -0.42265 -0.41975 -0.00290 402 -0.42264 -0.42047 -0.00216 404 -0.42264 -0.42066 -0.00198 406 -0.42264 -0.42001 -0.00264 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.59386E-02 ATOM 3 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.59386E-02 0.16953E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.73569E+00 0.00000E+00 -0.73569E+00 0.00000E+00 0 0 1 -0.85528E-17 0.20367E-18 -0.85528E-17 0.20367E-18 0 0 2 0.40495E-01 0.20241E-16 0.40495E-01 0.20241E-16 0 0 3 0.43701E-17 -0.52288E-17 0.43701E-17 -0.52288E-17 0 0 4 0.14127E-02 0.43715E-17 0.14127E-02 0.43715E-17 0 0 5 -0.26354E-16 -0.18925E-17 -0.26354E-16 -0.18925E-17 0 0 6 -0.66037E-02 0.17699E-16 -0.66037E-02 0.17699E-16 0 0 7 -0.15939E-16 0.14275E-17 -0.15939E-16 0.14275E-17 0 0 8 0.39249E-02 -0.51384E-18 0.39249E-02 -0.51384E-18 0 0 9 -0.17647E-17 0.18690E-16 -0.17647E-17 0.18690E-16 0 0 10 -0.16842E-02 -0.12922E-16 -0.16842E-02 -0.12922E-16 0 0 11 0.11503E-16 0.17991E-16 0.11503E-16 0.17991E-16 0 0 12 0.16933E-02 0.24848E-17 0.16933E-02 0.24848E-17 0 0 13 0.17483E-17 -0.39392E-18 0.17483E-17 -0.39392E-18 0 0 14 -0.10895E-02 0.33802E-17 -0.10895E-02 0.33802E-17 0 0 15 -0.14555E-16 0.54050E-17 -0.14555E-16 0.54050E-17 0 0 16 -0.12145E-03 0.11489E-16 -0.12145E-03 0.11489E-16 0 0 17 0.78395E-17 -0.25108E-17 0.78395E-17 -0.25108E-17 0 0 18 -0.72060E-03 -0.10647E-16 -0.72060E-03 -0.10647E-16 0 0 19 0.20745E-16 0.30635E-17 0.20745E-16 0.30635E-17 0 0 20 0.32744E-03 -0.15248E-16 0.32744E-03 -0.15248E-16 0 0 21 0.16709E-17 0.73792E-17 0.16709E-17 0.73792E-17 0 0 22 -0.38837E-03 -0.12589E-16 -0.38837E-03 -0.12589E-16 0 0 23 -0.87888E-18 -0.68898E-17 -0.87888E-18 -0.68898E-17 0 0 24 -0.12282E-03 0.14272E-16 -0.12282E-03 0.14272E-16 0 0 25 -0.87245E-17 -0.47164E-17 -0.87245E-17 -0.47164E-17 0 0 26 -0.11995E-03 0.10921E-16 -0.11995E-03 0.10921E-16 0 0 27 -0.63251E-17 0.42189E-17 -0.63251E-17 0.42189E-17 0 0 28 0.20473E-04 -0.21429E-17 0.20473E-04 -0.21429E-17 0 0 29 0.91624E-17 0.30783E-17 0.91624E-17 0.30783E-17 0 0 30 -0.75005E-04 -0.15991E-16 -0.75005E-04 -0.15991E-16 0 0 31 0.25199E-16 0.14340E-16 0.25199E-16 0.14340E-16 0 0 32 -0.98111E-04 -0.34754E-17 -0.98111E-04 -0.34754E-17 0 0 33 0.12207E-17 0.18079E-17 0.12207E-17 0.18079E-17 0 0 34 -0.51247E-04 0.98747E-17 -0.51247E-04 0.98747E-17 0 0 35 -0.12342E-16 -0.15429E-16 -0.12342E-16 -0.15429E-16 0 0 36 0.33114E-04 0.13200E-16 0.33114E-04 0.13200E-16 0 0 37 0.36098E-17 -0.57559E-17 0.36098E-17 -0.57559E-17 0 0 38 -0.22786E-04 -0.11756E-17 -0.22786E-04 -0.11756E-17 0 0 39 0.10159E-16 0.62894E-17 0.10159E-16 0.62894E-17 0 0 40 -0.30016E-04 -0.40346E-16 -0.30016E-04 -0.40346E-16 0 0 41 0.52326E-17 0.12319E-16 0.52326E-17 0.12319E-16 0 0 42 -0.31788E-04 -0.10906E-16 -0.31788E-04 -0.10906E-16 0 0 43 -0.52569E-18 -0.26249E-17 -0.52569E-18 -0.26249E-17 0 0 44 0.20578E-04 0.62638E-17 0.20578E-04 0.62638E-17 0 0 45 -0.22457E-16 -0.22457E-16 -0.22457E-16 -0.22457E-16 0 0 46 -0.42381E-05 0.23882E-16 -0.42381E-05 0.23882E-16 0 0 47 0.95945E-18 -0.33836E-17 0.95945E-18 -0.33836E-17 0 0 48 -0.82177E-05 0.28112E-18 -0.82177E-05 0.28112E-18 0 0 49 0.12823E-16 0.57913E-17 0.12823E-16 0.57913E-17 0 0 50 -0.15393E-04 -0.13508E-16 -0.15393E-04 -0.13508E-16 0 0 51 0.18721E-16 0.11369E-16 0.18721E-16 0.11369E-16 0 0 52 0.85710E-05 -0.42788E-20 0.85710E-05 -0.42788E-20 0 0 53 -0.99156E-18 0.10401E-16 -0.99156E-18 0.10401E-16 0 0 54 0.15464E-05 0.65534E-17 0.15464E-05 0.65534E-17 0 0 55 -0.80612E-17 -0.15430E-16 -0.80612E-17 -0.15430E-16 0 0 56 -0.35097E-05 0.87766E-17 -0.35097E-05 0.87766E-17 0 0 57 -0.23006E-17 -0.39746E-18 -0.23006E-17 -0.39746E-18 0 0 58 -0.48337E-05 0.11122E-16 -0.48337E-05 0.11122E-16 0 0 59 0.10751E-16 0.10190E-16 0.10751E-16 0.10190E-16 0 0 60 0.46622E-06 -0.46125E-16 0.46622E-06 -0.46125E-16 0 0 61 0.42236E-17 0.94164E-17 0.42236E-17 0.94164E-17 0 0 62 0.46727E-05 -0.29231E-16 0.46727E-05 -0.29231E-16 0 0 63 0.17553E-16 0.17419E-16 0.17553E-16 0.17419E-16 0 0 64 -0.43163E-05 -0.50896E-17 -0.43163E-05 -0.50896E-17 0 0 65 -0.20008E-16 -0.58266E-17 -0.20008E-16 -0.58266E-17 0 0 66 0.15502E-05 -0.18168E-16 0.15502E-05 -0.18168E-16 0 0 67 0.77520E-17 -0.21716E-17 0.77520E-17 -0.21716E-17 0 0 68 -0.40613E-05 -0.34574E-17 -0.40613E-05 -0.34574E-17 0 0 69 0.18445E-16 -0.97572E-17 0.18445E-16 -0.97572E-17 0 0 70 0.62877E-05 -0.70992E-17 0.62877E-05 -0.70992E-17 0 0 71 0.40108E-17 0.75246E-17 0.40108E-17 0.75246E-17 0 0 72 -0.57013E-05 -0.21358E-16 -0.57013E-05 -0.21358E-16 0 0 73 0.65387E-17 0.74340E-17 0.65387E-17 0.74340E-17 0 0 74 0.48656E-05 0.43902E-18 0.48656E-05 0.43902E-18 0 0 75 -0.22928E-16 -0.10191E-16 -0.22928E-16 -0.10191E-16 0 0 76 -0.61671E-05 0.13750E-16 -0.61671E-05 0.13750E-16 0 0 77 0.49941E-17 0.28814E-17 0.49941E-17 0.28814E-17 0 0 78 0.70567E-05 0.19458E-16 0.70567E-05 0.19458E-16 0 0 79 0.12502E-16 -0.13582E-17 0.12502E-16 -0.13582E-17 0 0 80 -0.66593E-05 0.16033E-16 -0.66593E-05 0.16033E-16 0 0 81 0.12993E-16 -0.26671E-17 0.12993E-16 -0.26671E-17 0 0 82 0.63792E-05 -0.11012E-16 0.63792E-05 -0.11012E-16 0 0 83 -0.27893E-17 0.35406E-17 -0.27893E-17 0.35406E-17 0 0 84 -0.69901E-05 0.25471E-17 -0.69901E-05 0.25471E-17 0 0 85 -0.25554E-16 0.13799E-17 -0.25554E-16 0.13799E-17 0 0 86 0.73742E-05 0.14363E-16 0.73742E-05 0.14363E-16 0 0 87 0.69151E-17 -0.10300E-16 0.69151E-17 -0.10300E-16 0 0 88 -0.70926E-05 0.78631E-17 -0.70926E-05 0.78631E-17 0 0 89 0.14382E-16 -0.17367E-17 0.14382E-16 -0.17367E-17 0 0 90 0.68101E-05 -0.34626E-19 0.68101E-05 -0.34626E-19 0 0 91 0.14606E-16 0.10370E-17 0.14606E-16 0.10370E-17 0 0 92 -0.70926E-05 -0.72480E-17 -0.70926E-05 -0.72480E-17 0 0 93 0.69899E-17 0.10122E-16 0.69899E-17 0.10122E-16 0 0 94 0.73742E-05 -0.14814E-16 0.73742E-05 -0.14814E-16 0 0 95 -0.24003E-16 -0.21885E-17 -0.24003E-16 -0.21885E-17 0 0 96 -0.69901E-05 -0.25131E-17 -0.69901E-05 -0.25131E-17 0 0 97 -0.33594E-17 -0.45376E-17 -0.33594E-17 -0.45376E-17 0 0 98 0.63792E-05 0.10779E-16 0.63792E-05 0.10779E-16 0 0 99 0.12993E-16 0.26671E-17 0.12993E-16 0.26671E-17 0 0100 -0.66593E-05 -0.16637E-16 -0.66593E-05 -0.16637E-16 0 0101 0.13252E-16 0.44555E-18 0.13252E-16 0.44555E-18 0 0102 0.70567E-05 -0.20077E-16 0.70567E-05 -0.20077E-16 0 0103 0.24665E-17 -0.20495E-17 0.24665E-17 -0.20495E-17 0 0104 -0.61671E-05 -0.15286E-16 -0.61671E-05 -0.15286E-16 0 0105 -0.22741E-16 0.10159E-16 -0.22741E-16 0.10159E-16 0 0106 0.48656E-05 -0.45576E-18 0.48656E-05 -0.45576E-18 0 0107 0.61105E-17 -0.59852E-17 0.61105E-17 -0.59852E-17 0 0108 -0.57013E-05 0.21358E-16 -0.57013E-05 0.21358E-16 0 0109 0.45990E-17 -0.73295E-17 0.45990E-17 -0.73295E-17 0 0110 0.62877E-05 0.94678E-17 0.62877E-05 0.94678E-17 0 0111 0.18400E-16 0.10039E-16 0.18400E-16 0.10039E-16 0 0112 -0.40613E-05 0.25396E-17 -0.40613E-05 0.25396E-17 0 0113 0.87862E-17 0.15774E-17 0.87862E-17 0.15774E-17 0 0114 0.15502E-05 0.18121E-16 0.15502E-05 0.18121E-16 0 0115 -0.19527E-16 0.32651E-17 -0.19527E-16 0.32651E-17 0 0116 -0.43163E-05 0.47819E-17 -0.43163E-05 0.47819E-17 0 0117 0.17553E-16 -0.17419E-16 0.17553E-16 -0.17419E-16 0 0118 0.46727E-05 0.28152E-16 0.46727E-05 0.28152E-16 0 0119 0.36025E-17 -0.84566E-17 0.36025E-17 -0.84566E-17 0 0120 0.46622E-06 0.46326E-16 0.46622E-06 0.46326E-16 0 0121 0.10031E-16 -0.10178E-16 0.10031E-16 -0.10178E-16 0 0122 -0.48337E-05 -0.11804E-16 -0.48337E-05 -0.11804E-16 0 0123 -0.23004E-17 0.77924E-18 -0.23004E-17 0.77924E-18 0 0124 -0.35097E-05 -0.10502E-16 -0.35097E-05 -0.10502E-16 0 0125 -0.77684E-17 0.15590E-16 -0.77684E-17 0.15590E-16 0 0126 0.15464E-05 -0.65947E-17 0.15464E-05 -0.65947E-17 0 0127 -0.20888E-17 -0.11125E-16 -0.20888E-17 -0.11125E-16 0 0128 0.85710E-05 -0.70663E-18 0.85710E-05 -0.70663E-18 0 0129 0.18734E-16 -0.11065E-16 0.18734E-16 -0.11065E-16 0 0130 -0.15393E-04 0.13394E-16 -0.15393E-04 0.13394E-16 0 0131 0.11701E-16 -0.71618E-17 0.11701E-16 -0.71618E-17 0 0132 -0.82177E-05 0.57693E-19 -0.82177E-05 0.57693E-19 0 0133 0.16956E-17 0.23712E-17 0.16956E-17 0.23712E-17 0 0134 -0.42381E-05 -0.23847E-16 -0.42381E-05 -0.23847E-16 0 0135 -0.22457E-16 0.22457E-16 -0.22457E-16 0.22457E-16 0 0136 0.20578E-04 -0.57144E-17 0.20578E-04 -0.57144E-17 0 0137 -0.25768E-18 0.22306E-17 -0.25768E-18 0.22306E-17 0 0138 -0.31788E-04 0.10841E-16 -0.31788E-04 0.10841E-16 0 0139 0.60320E-17 -0.11068E-16 0.60320E-17 -0.11068E-16 0 0140 -0.30016E-04 0.40085E-16 -0.30016E-04 0.40085E-16 0 0141 0.10052E-16 -0.62627E-17 0.10052E-16 -0.62627E-17 0 0142 -0.22786E-04 0.17785E-17 -0.22786E-04 0.17785E-17 0 0143 0.53776E-17 0.62344E-17 0.53776E-17 0.62344E-17 0 0144 0.33114E-04 -0.13200E-16 0.33114E-04 -0.13200E-16 0 0145 -0.12774E-16 0.15129E-16 -0.12774E-16 0.15129E-16 0 0146 -0.51247E-04 -0.10445E-16 -0.51247E-04 -0.10445E-16 0 0147 0.11035E-17 -0.18322E-17 0.11035E-17 -0.18322E-17 0 0148 -0.98111E-04 0.38225E-17 -0.98111E-04 0.38225E-17 0 0149 0.25126E-16 -0.15768E-16 0.25126E-16 -0.15768E-16 0 0150 -0.75005E-04 0.15286E-16 -0.75005E-04 0.15286E-16 0 0151 0.95847E-17 -0.40987E-17 0.95847E-17 -0.40987E-17 0 0152 0.20473E-04 0.26102E-17 0.20473E-04 0.26102E-17 0 0153 -0.63251E-17 -0.42189E-17 -0.63251E-17 -0.42189E-17 0 0154 -0.11995E-03 -0.11621E-16 -0.11995E-03 -0.11621E-16 0 0155 -0.93553E-17 0.55185E-17 -0.93553E-17 0.55185E-17 0 0156 -0.12282E-03 -0.14324E-16 -0.12282E-03 -0.14324E-16 0 0157 -0.33168E-17 0.87002E-17 -0.33168E-17 0.87002E-17 0 0158 -0.38837E-03 0.11311E-16 -0.38837E-03 0.11311E-16 0 0159 0.13786E-17 -0.70968E-17 0.13786E-17 -0.70968E-17 0 0160 0.32744E-03 0.15706E-16 0.32744E-03 0.15706E-16 0 0161 0.20096E-16 -0.24417E-17 0.20096E-16 -0.24417E-17 0 0162 -0.72060E-03 0.10723E-16 -0.72060E-03 0.10723E-16 0 0163 0.72568E-17 0.31875E-17 0.72568E-17 0.31875E-17 0 0164 -0.12145E-03 -0.11840E-16 -0.12145E-03 -0.11840E-16 0 0165 -0.14268E-16 -0.52089E-17 -0.14268E-16 -0.52089E-17 0 0166 -0.10895E-02 -0.10665E-17 -0.10895E-02 -0.10665E-17 0 0167 0.54451E-18 0.34334E-18 0.54451E-18 0.34334E-18 0 0168 0.16933E-02 -0.22299E-17 0.16933E-02 -0.22299E-17 0 0169 0.95438E-17 -0.16449E-16 0.95438E-17 -0.16449E-16 0 0170 -0.16842E-02 0.13614E-16 -0.16842E-02 0.13614E-16 0 0171 -0.17647E-17 -0.18690E-16 -0.17647E-17 -0.18690E-16 0 0172 0.39249E-02 0.17643E-17 0.39249E-02 0.17643E-17 0 0173 -0.16595E-16 -0.22621E-17 -0.16595E-16 -0.22621E-17 0 0174 -0.66037E-02 -0.18137E-16 -0.66037E-02 -0.18137E-16 0 0175 -0.29862E-16 0.99760E-17 -0.29862E-16 0.99760E-17 0 0176 0.14127E-02 -0.69529E-17 0.14127E-02 -0.69529E-17 0 0177 0.47949E-17 0.50866E-17 0.47949E-17 0.50866E-17 0 0178 0.40495E-01 -0.21393E-16 0.40495E-01 -0.21393E-16 0 0179 -0.86432E-17 0.20210E-18 -0.86432E-17 0.20210E-18 v-mean, v0,u0 (2.643463250223190E-002,-5.097207517030697E-018) (2.679837752747178E-003,-5.097207517030697E-018) (338.174914371232,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -526.597682 1878.133591 SPHERE CHARGE L= 2 : 0.000209 -0.000052 SPHERE CHARGE L= 3 : 0.009036 0.006892 SPHERE CHARGE L= 4 : 0.000513 0.000505 SPHERE CHARGE L= 4 : 0.000097 -0.000236 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000003 SPHERE CHARGE L= 6 : 0.000168 0.000208 SPHERE CHARGE TOTAL= -526.587656 SPHERE= 2 Fe1 L= 0 : -526.597682 1878.133591 SPHERE CHARGE L= 2 : 0.000209 -0.000052 SPHERE CHARGE L= 3 : 0.009036 0.006892 SPHERE CHARGE L= 4 : 0.000513 0.000505 SPHERE CHARGE L= 4 : 0.000097 -0.000236 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000003 SPHERE CHARGE L= 6 : 0.000168 0.000208 SPHERE CHARGE TOTAL= -526.587656 SPHERE= 3 As1 L= 0 : -938.249939 3389.910838 SPHERE CHARGE L= 1 : 0.000714 0.000343 SPHERE CHARGE L= 2 : -0.000003 -0.000048 SPHERE CHARGE L= 3 : 0.000193 -0.000012 SPHERE CHARGE L= 4 : 0.000115 0.000127 SPHERE CHARGE L= 4 : 0.000042 0.000043 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 5 : 0.000041 0.000059 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -938.248828 SPHERE= 4 As1 L= 0 : -938.249939 3389.910838 SPHERE CHARGE L= 1 : 0.000714 0.000343 SPHERE CHARGE L= 2 : -0.000003 -0.000048 SPHERE CHARGE L= 3 : 0.000193 -0.000012 SPHERE CHARGE L= 4 : 0.000115 0.000127 SPHERE CHARGE L= 4 : 0.000042 0.000043 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 5 : 0.000041 0.000059 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -938.248828 SPHERE= 5 Ca1 L= 0 : -276.678722 983.595430 SPHERE CHARGE L= 2 : -0.000010 -0.000020 SPHERE CHARGE L= 4 : -0.000012 -0.000048 SPHERE CHARGE L= 4 : -0.000028 -0.000082 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000010 SPHERE CHARGE TOTAL= -276.678763 PLANE WAVE CONTRIBUTION TOTAL= -0.453127 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -15.335098 SPHERE 2 As1 = -39.942224 SPHERE 3 Ca1 = -8.775323 -------------------------------------------------------------------------------- TOTAL VALUE = -3270.857502 (H) :DEN : DENSITY INTEGRALS = -6541.715004 :DEN : DENSITY INTEGRALS = -6541.715004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74710 -0.08491 -0.66219 v5,v5c,v5x -0.74710 -0.08491 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99549 -0.76654 v5,v5c,v5x -1.76203 -0.99549 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.9 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.8 45. PERCENT TIME XCPOT INTERST : 1.8 45. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.10 0.01 TIME REANALYSE : 0.2 4. PERCENT