-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 62 NOT EQUIV ATOM U 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 NOT EQUIV ATOM N 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: 0.500 0.500 0.500 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: 0 MB iff1-3,faciff 72 72 72 2.00000000000000 allocation of cfft,cfft1,ust,fft: 35 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.401473781 0.000000000 L= 4 M= 0 SPHERE MM = -7.621268070 0.000000000 L= 4 M= 4 SPHERE MM = -4.554578818 0.000000000 L= 6 M= 0 SPHERE MM = -7.767989795 0.000000000 L= 6 M= 4 SPHERE MM = 14.532578199 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = 0.301952763 0.000000000 L= 4 M= 0 SPHERE MM = -0.013402775 0.000000000 L= 4 M= 4 SPHERE MM = -0.008009690 0.000000000 L= 6 M= 0 SPHERE MM = -0.002288006 0.000000000 L= 6 M= 4 SPHERE MM = 0.004280467 0.000000000 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.959714960 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 7.011591100 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 4.190227371 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 7.542589816 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -14.110895755 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.982657288 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.012340267 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.007374721 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.002379398 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.004451447 0.000000000 ATOM= 1 U Z=92.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.361188741 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.609676970 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.364351448 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.225399979 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.421682444 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.364351448 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.421682444 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.284610051 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.001062509 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000634969 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000091391 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000170979 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000634969 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000170979 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 =35.79881 amass, r0: 238.000000000000 1.405328711166245E-004 nuc: 27 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83243E+00 amass, r0: 14.0000000000000 5.465479612470169E-005 nuc: 1 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73297E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.918179726879871 -0.928151017454784 4 -0.918572419301099 -0.928512083002076 6 -0.918737754786063 -0.928664221053924 8 -0.918414962676992 -0.928367260174036 10 -0.918113316870757 -0.928089995119404 12 -0.918309318273879 -0.928270128000682 14 -0.918693284507287 -0.928623293583173 16 -0.918659245766716 -0.928591970036110 18 -0.918260884161313 -0.928225606009560 20 -0.918126990965288 -0.928102558945291 22 -0.918469132100437 -0.928417076040490 24 -0.918746910040559 -0.928672647568795 26 -0.918522125533284 -0.928465817719625 28 -0.918149342488663 -0.928123096668048 30 -0.918217268121758 -0.928185518075301 32 -0.918618567970125 -0.928554540919902 34 -0.918719706971624 -0.928647610439674 36 -0.918361175442059 -0.928317803232042 38 -0.769543407879033 -0.761396845085375 40 -0.775893835809310 -0.765019430659142 42 -0.784770452857541 -0.770168423601264 44 -0.782287404090409 -0.768715410176017 46 -0.772281197922775 -0.762954177618445 48 -0.770569075038469 -0.761979646504682 50 -0.779903530861955 -0.767330252054983 52 -0.785435194133455 -0.770559306511491 54 -0.778587404916313 -0.766569290632537 56 -0.770004932264008 -0.761659008910730 58 -0.773378448657129 -0.763580035652437 60 -0.783288233385849 -0.769299758397414 62 -0.784123501637416 -0.769788785680686 64 -0.774594640478032 -0.764275118757805 66 -0.769659645887844 -0.761462860829908 68 -0.777237833654849 -0.765791558858211 70 -0.785211625088242 -0.770427750667378 72 -0.781148584176315 -0.768052551650905 74 -0.771335394979829 -0.762415549451969 76 -0.641523364883158 -0.655125814248564 78 -0.652110886945521 -0.659231746871515 80 -0.662859934433332 -0.660961816646826 82 -0.644293992343616 -0.657584863698482 84 -0.643221953861527 -0.654431885959238 86 -0.641426703445328 -0.656480304810748 88 -0.659822967385901 -0.660496401326555 90 -0.657556731649370 -0.660140199039411 92 -0.640961386206385 -0.655974013647950 94 -0.642787506749754 -0.654574758141216 96 -0.646590226449814 -0.658151355275283 98 -0.663493661653569 -0.661057640528566 100 -0.649262132303043 -0.658705631505621 102 -0.642169177182499 -0.654808307164383 104 -0.641050880360485 -0.655518145293031 106 -0.654936012644776 -0.659714565991787 108 -0.661618530989989 -0.660772925561956 110 -0.642539679137883 -0.657022453706473 112 -0.726541874400495 -0.722979259911924 114 -0.698200698349740 -0.691925650709453 116 -0.644714028600780 -0.647787338071965 118 -0.661646500994689 -0.660242892303817 120 -0.714928745620443 -0.709629459087223 122 -0.722265943033831 -0.717983356530417 124 -0.676533175113809 -0.672116775776914 126 -0.640101085843449 -0.644436602833024 128 -0.684086558000917 -0.678639906328178 130 -0.724627149080048 -0.720731933295671 132 -0.710056489614197 -0.704264464828821 134 -0.654953851762877 -0.655233729390780 136 -0.649213680091837 -0.651041678758751 138 -0.704458438187421 -0.698306057862909 140 -0.726060979859723 -0.722413358267869 142 -0.691368893472089 -0.685306796065480 144 -0.641646742240415 -0.645564328786819 146 -0.668952555002550 -0.665925063001014 148 -0.719016774923015 -0.714246699521322 150 -0.869853942912949 -0.866849284493953 152 -0.730495945617230 -0.718772259198403 154 -0.642846896863348 -0.656378740013592 156 -0.792081862361648 -0.778165723160502 158 -0.889736901452834 -0.891875227754058 160 -0.828565324312170 -0.818000715445841 162 -0.670401091966169 -0.673163554203513 164 -0.689160891992735 -0.686009691714157 166 -0.844405386962323 -0.836259682702499 168 -0.885708805772338 -0.886722662028432 170 -0.772127897358646 -0.757735678332484 172 -0.636680540308503 -0.652922931878525 174 -0.751492941773224 -0.737746169756139 176 -0.879051758490414 -0.878299911879556 178 -0.858245662194017 -0.852700193573401 180 -0.709514434715264 -0.701359791520309 182 -0.654496647429784 -0.663190938975655 184 -0.811012865580616 -0.798448569047381 186 -0.957771734421906 -0.982399110873030 188 -0.856566056160742 -0.852373885072347 190 -0.658777629987344 -0.667561419966230 192 -0.722671421636420 -0.719714335297578 194 -0.916900671683023 -0.926501876664010 196 -0.942885619007606 -0.961480657851243 198 -0.777981581339740 -0.769431724656545 200 -0.642370760058249 -0.653531485371477 202 -0.805446650587816 -0.796744862956359 204 -0.951132952495420 -0.972989281927838 206 -0.899424759039709 -0.904037995402420 208 -0.697104178564066 -0.698740363010059 210 -0.675283358648088 -0.681187738886930 212 -0.879220264078612 -0.879089423205750 214 -0.956108696878314 -0.980029612095307 216 -0.831823842856252 -0.824659938393452 218 -0.647895274770953 -0.658253410633933 220 -0.750091246855255 -0.743506272753990 222 -0.931438705926322 -0.945834822026509 224 -0.869853942912949 -0.866849284493953 226 -0.730495945617230 -0.718772259198403 228 -0.642846896863348 -0.656378740013592 230 -0.792081862361648 -0.778165723160502 232 -0.889736901452834 -0.891875227754058 234 -0.828565324312170 -0.818000715445841 236 -0.670401091966169 -0.673163554203513 238 -0.689160891992735 -0.686009691714157 240 -0.844405386962323 -0.836259682702499 242 -0.885708805772338 -0.886722662028432 244 -0.772127897358646 -0.757735678332484 246 -0.636680540308503 -0.652922931878525 248 -0.751492941773224 -0.737746169756139 250 -0.879051758490414 -0.878299911879556 252 -0.858245662194017 -0.852700193573401 254 -0.709514434715264 -0.701359791520309 256 -0.654496647429784 -0.663190938975655 258 -0.811012865580616 -0.798448569047381 260 -0.726541874400495 -0.722979259911924 262 -0.698200698349740 -0.691925650709453 264 -0.644714028600780 -0.647787338071965 266 -0.661646500994689 -0.660242892303817 268 -0.714928745620443 -0.709629459087223 270 -0.722265943033831 -0.717983356530417 272 -0.676533175113809 -0.672116775776914 274 -0.640101085843449 -0.644436602833024 276 -0.684086558000917 -0.678639906328178 278 -0.724627149080048 -0.720731933295671 280 -0.710056489614197 -0.704264464828821 282 -0.654953851762877 -0.655233729390780 284 -0.649213680091837 -0.651041678758751 286 -0.704458438187421 -0.698306057862909 288 -0.726060979859723 -0.722413358267869 290 -0.691368893472089 -0.685306796065480 292 -0.641646742240415 -0.645564328786819 294 -0.668952555002550 -0.665925063001014 296 -0.719016774923015 -0.714246699521322 298 -0.641523364883158 -0.655125814248564 300 -0.652110886945521 -0.659231746871515 302 -0.662859934433332 -0.660961816646826 304 -0.644293992343616 -0.657584863698482 306 -0.643221953861527 -0.654431885959238 308 -0.641426703445328 -0.656480304810748 310 -0.659822967385901 -0.660496401326555 312 -0.657556731649370 -0.660140199039411 314 -0.640961386206385 -0.655974013647950 316 -0.642787506749754 -0.654574758141216 318 -0.646590226449814 -0.658151355275283 320 -0.663493661653569 -0.661057640528566 322 -0.649262132303043 -0.658705631505621 324 -0.642169177182499 -0.654808307164383 326 -0.641050880360485 -0.655518145293031 328 -0.654936012644776 -0.659714565991787 330 -0.661618530989989 -0.660772925561956 332 -0.642539679137883 -0.657022453706473 334 -0.769543407879033 -0.761396845085375 336 -0.775893835809310 -0.765019430659142 338 -0.784770452857541 -0.770168423601264 340 -0.782287404090409 -0.768715410176017 342 -0.772281197922775 -0.762954177618445 344 -0.770569075038469 -0.761979646504682 346 -0.779903530861955 -0.767330252054983 348 -0.785435194133455 -0.770559306511491 350 -0.778587404916313 -0.766569290632537 352 -0.770004932264008 -0.761659008910730 354 -0.773378448657129 -0.763580035652437 356 -0.783288233385849 -0.769299758397414 358 -0.784123501637416 -0.769788785680686 360 -0.774594640478032 -0.764275118757805 362 -0.769659645887844 -0.761462860829908 364 -0.777237833654849 -0.765791558858211 366 -0.785211625088242 -0.770427750667378 368 -0.781148584176315 -0.768052551650905 370 -0.771335394979829 -0.762415549451969 372 -0.918179726879871 -0.928151017454784 374 -0.918572419301099 -0.928512083002076 376 -0.918737754786063 -0.928664221053924 378 -0.918414962676992 -0.928367260174036 380 -0.918113316870757 -0.928089995119404 382 -0.918309318273879 -0.928270128000682 384 -0.918693284507287 -0.928623293583173 386 -0.918659245766716 -0.928591970036110 388 -0.918260884161313 -0.928225606009560 390 -0.918126990965288 -0.928102558945291 392 -0.918469132100437 -0.928417076040490 394 -0.918746910040559 -0.928672647568795 396 -0.918522125533284 -0.928465817719625 398 -0.918149342488663 -0.928123096668048 400 -0.918217268121758 -0.928185518075301 402 -0.918618567970125 -0.928554540919902 404 -0.918719706971624 -0.928647610439674 406 -0.918361175442059 -0.928317803232042 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.95827E-02 ATOM 1 LARGEST SIGMA AT R(778)= 2.883 and MAX DIFF: 0.10419E-01 0.24627E-01 Mod.Gauss-Legendre grid of 407 11 x 37 2 -1.03914150097748 -1.03914365067669 4 -1.03916619938018 -1.03917162011973 6 -1.03917660438594 -1.03918340528341 8 -1.03915629364223 -1.03916040161973 10 -1.03913732617381 -1.03913892366591 12 -1.03914964933281 -1.03915287741032 14 -1.03917380538915 -1.03918023489352 16 -1.03917166314255 -1.03917780845829 18 -1.03914660366215 -1.03914942857588 20 -1.03913818573448 -1.03913989690530 22 -1.03915970111192 -1.03916426053690 24 -1.03917718065851 -1.03918405803173 26 -1.03916303499032 -1.03916803624364 28 -1.03913959081710 -1.03914148783157 30 -1.03914386123594 -1.03914632321952 32 -1.03916910326851 -1.03917490906359 34 -1.03917546840911 -1.03918211856516 36 -1.03915291060540 -1.03915657050615 38 -1.03090538948056 -1.03088072542628 40 -1.03120022187822 -1.03119064869094 42 -1.03161821359966 -1.03163116076989 44 -1.03150038639860 -1.03150685103168 46 -1.03103221273699 -1.03101395998292 48 -1.03095286406837 -1.03093058586845 50 -1.03138796838087 -1.03138834652207 52 -1.03164989381105 -1.03166460199721 54 -1.03132617078250 -1.03132324394726 56 -1.03092674714909 -1.03090315434258 58 -1.03108314787871 -1.03106750405004 60 -1.03154778418901 -1.03155684380749 62 -1.03158743782362 -1.03159868158580 64 -1.03113969511355 -1.03112697053353 66 -1.03091076788379 -1.03088637327494 68 -1.03126298288282 -1.03125670661761 70 -1.03163923230569 -1.03165334699277 72 -1.03144660083946 -1.03145014145949 74 -1.03098836189620 -1.03096787869750 76 -1.02572747822981 -1.02573527656329 78 -1.02659566252185 -1.02659873809857 80 -1.02696318866149 -1.02696256499041 82 -1.02624675087224 -1.02625240502309 84 -1.02558131142865 -1.02558934616425 86 -1.02601325094257 -1.02602012061889 88 -1.02686421854842 -1.02686468997299 90 -1.02678852219824 -1.02678978202833 92 -1.02590636039600 -1.02591364957202 94 -1.02561139231813 -1.02561939162406 96 -1.02636666521062 -1.02637153598103 98 -1.02698357465715 -1.02698271637711 100 -1.02648409893280 -1.02648809809950 102 -1.02566057946268 -1.02566850606812 104 -1.02581018929140 -1.02581778224400 106 -1.02669812764975 -1.02670027306690 108 -1.02692301228035 -1.02692284193572 110 -1.02612780784913 -1.02613413240643 112 -1.02899233593686 -1.02897749486079 114 -1.02795018915571 -1.02796400507475 116 -1.02654339398962 -1.02652347271216 118 -1.02693127436402 -1.02692998188509 120 -1.02853915747405 -1.02854180035928 122 -1.02882183991336 -1.02881444466536 124 -1.02730777179912 -1.02731750719792 126 -1.02644029957512 -1.02641411550610 128 -1.02751736183836 -1.02753040116924 130 -1.02891550798345 -1.02890414935829 132 -1.02835921821396 -1.02836670422641 134 -1.02677440681278 -1.02676649894126 136 -1.02664403284501 -1.02662968391050 138 -1.02816085753702 -1.02817224101404 140 -1.02897296934558 -1.02895902565380 142 -1.02773356577743 -1.02774798697736 144 -1.02647493742448 -1.02645092084902 146 -1.02711063237005 -1.02711542963536 148 -1.02869502302254 -1.02869249221572 150 -1.03617880608513 -1.03616903696584 152 -1.02917372313082 -1.02918809361991 154 -1.02624186414849 -1.02624661352390 156 -1.03197883328064 -1.03198813911117 158 -1.03736450149077 -1.03734886004595 160 -1.03386452614165 -1.03386612000506 162 -1.02702857997606 -1.02703791681149 164 -1.02763176401967 -1.02764353512396 166 -1.03472945395053 -1.03472692076548 168 -1.03712039936361 -1.03710594748511 170 -1.03101283257236 -1.03102498506878 172 -1.02608010204964 -1.02608369290366 174 -1.03006870176503 -1.03008259966762 176 -1.03672134709733 -1.03670886534837 178 -1.03550839287513 -1.03550199221724 180 -1.02835361384874 -1.02836720023600 182 -1.02656095371507 -1.02656776783478 184 -1.03293869057894 -1.03294435360662 186 -1.04178394281772 -1.04182931226198 188 -1.03541556131495 -1.03538778339151 190 -1.02622855676821 -1.02623206132087 192 -1.02882960709933 -1.02881574850709 194 -1.03905954497256 -1.03906012923830 196 -1.04076694738474 -1.04079299936011 198 -1.03130499850015 -1.03127877825341 200 -1.02552867371557 -1.02553700981693 202 -1.03266177162227 -1.03263188775826 204 -1.04132685331568 -1.04136314360552 206 -1.03795875648458 -1.03794725488028 208 -1.02778384906523 -1.02777668514698 210 -1.02690832724243 -1.02690711745852 212 -1.03673255858962 -1.03671128742018 214 -1.04166890326665 -1.04171192584952 216 -1.03404542218082 -1.03401481759547 218 -1.02576421805535 -1.02577093687005 220 -1.03001494844391 -1.02999441557777 222 -1.04000426700314 -1.04001789512517 224 -1.03617880608513 -1.03616903696584 226 -1.02917372313082 -1.02918809361991 228 -1.02624186414849 -1.02624661352390 230 -1.03197883328064 -1.03198813911117 232 -1.03736450149077 -1.03734886004595 234 -1.03386452614165 -1.03386612000506 236 -1.02702857997606 -1.02703791681149 238 -1.02763176401967 -1.02764353512396 240 -1.03472945395053 -1.03472692076548 242 -1.03712039936361 -1.03710594748511 244 -1.03101283257236 -1.03102498506878 246 -1.02608010204964 -1.02608369290366 248 -1.03006870176503 -1.03008259966762 250 -1.03672134709733 -1.03670886534837 252 -1.03550839287513 -1.03550199221724 254 -1.02835361384874 -1.02836720023600 256 -1.02656095371507 -1.02656776783478 258 -1.03293869057894 -1.03294435360662 260 -1.02899233593686 -1.02897749486079 262 -1.02795018915571 -1.02796400507475 264 -1.02654339398962 -1.02652347271216 266 -1.02693127436402 -1.02692998188509 268 -1.02853915747405 -1.02854180035928 270 -1.02882183991336 -1.02881444466536 272 -1.02730777179912 -1.02731750719792 274 -1.02644029957512 -1.02641411550610 276 -1.02751736183836 -1.02753040116924 278 -1.02891550798345 -1.02890414935829 280 -1.02835921821396 -1.02836670422641 282 -1.02677440681278 -1.02676649894126 284 -1.02664403284501 -1.02662968391050 286 -1.02816085753702 -1.02817224101404 288 -1.02897296934558 -1.02895902565380 290 -1.02773356577743 -1.02774798697736 292 -1.02647493742448 -1.02645092084902 294 -1.02711063237005 -1.02711542963536 296 -1.02869502302254 -1.02869249221572 298 -1.02572747822981 -1.02573527656329 300 -1.02659566252185 -1.02659873809857 302 -1.02696318866149 -1.02696256499041 304 -1.02624675087224 -1.02625240502309 306 -1.02558131142865 -1.02558934616425 308 -1.02601325094257 -1.02602012061889 310 -1.02686421854842 -1.02686468997299 312 -1.02678852219824 -1.02678978202833 314 -1.02590636039600 -1.02591364957202 316 -1.02561139231813 -1.02561939162406 318 -1.02636666521062 -1.02637153598103 320 -1.02698357465715 -1.02698271637711 322 -1.02648409893280 -1.02648809809950 324 -1.02566057946268 -1.02566850606812 326 -1.02581018929140 -1.02581778224400 328 -1.02669812764975 -1.02670027306690 330 -1.02692301228035 -1.02692284193572 332 -1.02612780784913 -1.02613413240643 334 -1.03090538948056 -1.03088072542628 336 -1.03120022187822 -1.03119064869094 338 -1.03161821359966 -1.03163116076989 340 -1.03150038639860 -1.03150685103168 342 -1.03103221273699 -1.03101395998292 344 -1.03095286406837 -1.03093058586845 346 -1.03138796838087 -1.03138834652207 348 -1.03164989381105 -1.03166460199721 350 -1.03132617078250 -1.03132324394726 352 -1.03092674714909 -1.03090315434258 354 -1.03108314787871 -1.03106750405004 356 -1.03154778418901 -1.03155684380749 358 -1.03158743782362 -1.03159868158580 360 -1.03113969511355 -1.03112697053353 362 -1.03091076788379 -1.03088637327494 364 -1.03126298288282 -1.03125670661761 366 -1.03163923230569 -1.03165334699277 368 -1.03144660083946 -1.03145014145949 370 -1.03098836189620 -1.03096787869750 372 -1.03914150097748 -1.03914365067669 374 -1.03916619938018 -1.03917162011973 376 -1.03917660438594 -1.03918340528341 378 -1.03915629364223 -1.03916040161973 380 -1.03913732617381 -1.03913892366591 382 -1.03914964933281 -1.03915287741032 384 -1.03917380538915 -1.03918023489352 386 -1.03917166314255 -1.03917780845829 388 -1.03914660366215 -1.03914942857588 390 -1.03913818573448 -1.03913989690530 392 -1.03915970111192 -1.03916426053690 394 -1.03917718065851 -1.03918405803173 396 -1.03916303499032 -1.03916803624364 398 -1.03913959081710 -1.03914148783157 400 -1.03914386123594 -1.03914632321952 402 -1.03916910326851 -1.03917490906359 404 -1.03917546840911 -1.03918211856516 406 -1.03915291060540 -1.03915657050615 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.13310E-04 ATOM 2 LARGEST SIGMA AT R(781)= 1.600 and MAX DIFF: 0.13310E-04 0.47100E-04 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.86082E+00 0.00000E+00 -0.86082E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.67931E-01 0.29393E-16 -0.67931E-01 0.29393E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.78229E-02 0.54826E-17 0.78229E-02 0.54826E-17 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 -0.65532E-05 -0.66795E-17 -0.65532E-05 -0.66795E-17 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 -0.32596E-03 -0.13852E-16 -0.32596E-03 -0.13852E-16 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.10861E-03 0.19199E-17 0.10861E-03 0.19199E-17 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 -0.11592E-03 0.84535E-17 -0.11592E-03 0.84535E-17 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 0.17622E-04 0.20049E-16 0.17622E-04 0.20049E-16 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 0.99296E-05 -0.15208E-16 0.99296E-05 -0.15208E-16 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 -0.97981E-05 -0.38987E-16 -0.97981E-05 -0.38987E-16 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 0.13648E-04 0.79954E-17 0.13648E-04 0.79954E-17 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 -0.96164E-05 0.21930E-16 -0.96164E-05 0.21930E-16 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 0.55784E-05 0.16891E-16 0.55784E-05 0.16891E-16 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 -0.40744E-05 0.86874E-17 -0.40744E-05 0.86874E-17 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.24134E-05 0.19437E-17 0.24134E-05 0.19437E-17 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 -0.16314E-05 0.17752E-17 -0.16314E-05 0.17752E-17 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 0.10326E-05 -0.63650E-17 0.10326E-05 -0.63650E-17 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 -0.69744E-06 0.19568E-16 -0.69744E-06 0.19568E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 0.61418E-06 0.00000E+00 0.61418E-06 0.00000E+00 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 -0.69744E-06 -0.19189E-16 -0.69744E-06 -0.19189E-16 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 0.10326E-05 0.79193E-17 0.10326E-05 0.79193E-17 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 -0.16314E-05 -0.17776E-17 -0.16314E-05 -0.17776E-17 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 0.24134E-05 -0.39910E-17 0.24134E-05 -0.39910E-17 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 -0.40744E-05 -0.45336E-17 -0.40744E-05 -0.45336E-17 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 0.55784E-05 -0.16896E-16 0.55784E-05 -0.16896E-16 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 -0.96164E-05 -0.23812E-16 -0.96164E-05 -0.23812E-16 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 0.13648E-04 -0.10334E-16 0.13648E-04 -0.10334E-16 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 -0.97981E-05 0.38987E-16 -0.97981E-05 0.38987E-16 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 0.99296E-05 0.79954E-17 0.99296E-05 0.79954E-17 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 0.17622E-04 -0.18275E-16 0.17622E-04 -0.18275E-16 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 -0.11592E-03 -0.84336E-17 -0.11592E-03 -0.84336E-17 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 0.10861E-03 0.44994E-17 0.10861E-03 0.44994E-17 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 64 -0.32596E-03 0.58255E-18 -0.32596E-03 0.58255E-18 0 0 65 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 66 -0.65532E-05 0.66676E-17 -0.65532E-05 0.66676E-17 0 0 67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 68 0.78229E-02 -0.11410E-16 0.78229E-02 -0.11410E-16 0 0 69 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 70 -0.67931E-01 -0.10996E-16 -0.67931E-01 -0.10996E-16 0 0 71 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (4.940963111178975E-002,-8.763710557677207E-018) (9.925197539919640E-003,-8.763710557677207E-018) (67.0165612018871,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 U L= 0 :-10342.640498 50822.430273 SPHERE CHARGE L= 4 : 0.005427 -0.023447 SPHERE CHARGE L= 6 : 0.000118 -0.004324 SPHERE CHARGE TOTAL= -10342.634952 SPHERE= 2 N L= 0 : -24.965911 63.195148 SPHERE CHARGE L= 4 : 0.000088 0.000077 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE TOTAL= -24.965822 PLANE WAVE CONTRIBUTION TOTAL= -0.332576 2. CONSTANT TERMS (H) SPHERE 1 U = -40.968157 SPHERE 2 N = -3.624182 -------------------------------------------------------------------------------- TOTAL VALUE = -10412.525690 (H) :DEN : DENSITY INTEGRALS = -20825.051380 :DEN : DENSITY INTEGRALS = -20825.051380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.28947 -3.28947 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51281 -3.28947 -1.22334 v5,v5c,v5x -4.51281 -3.28947 -1.22334 :VZERY:v0,v0c,v0x -0.86082 0.00000 -0.86082 v5,v5c,v5x -0.86082 0.00000 -0.86082 :VZERX:v0,v0c,v0x -0.86082 0.00000 -0.86082 v5,v5c,v5x -0.86082 0.00000 -0.86082 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.8 100. 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 1. PERCENT TIME XCPOT SPHERES : 1.6 56. PERCENT TIME XCPOT INTERST : 1.0 37. PERCENT TIME TOTAL ENERGY : 0.0 1. PERCENT TIME REAN0, REAN3 : 0.04 0.00 TIME REANALYSE : 0.1 3. PERCENT