-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 50 NOT EQUIV ATOM Pu1 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: 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 Pu1 Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.836785708 0.000000000 L= 4 M= 0 SPHERE MM = 0.187061685 0.000000000 L= 4 M= 4 SPHERE MM = 0.111790739 0.000000000 L= 6 M= 0 SPHERE MM = -0.100543889 0.000000000 L= 6 M= 4 SPHERE MM = 0.188100392 0.000000000 ATOM= 1 Pu1 Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.774626318 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.188145220 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.112438270 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.064436079 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.120548902 0.000000000 ATOM= 1 Pu1 Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.611412026 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.001083535 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000647531 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.036107809 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.067551490 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000647531 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.067551490 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 =29.99544 amass, r0: 244.000000000000 1.417040323735466E-004 nuc: 200 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.753808909700411 -0.753753677260794 4 -0.753962460351375 -0.753897791747383 6 -0.754027146032082 -0.753958515617044 8 -0.753900877117847 -0.753839987651518 10 -0.753782953998885 -0.753729321011355 12 -0.753859569181810 -0.753801218642956 14 -0.754009745419229 -0.753942179964200 16 -0.753996427572904 -0.753929677589113 18 -0.753840633922301 -0.753783448285356 20 -0.753788298102200 -0.753734335694508 22 -0.753922061255810 -0.753859870988690 24 -0.754030728550708 -0.753961878947812 26 -0.753942787723432 -0.753879325578353 28 -0.753797033829792 -0.753742533052005 30 -0.753823583856390 -0.753767447722280 32 -0.753980513350951 -0.753914738257719 34 -0.754020083981703 -0.753951885712412 36 -0.753879844719481 -0.753820247574246 38 -0.753991497670484 -0.754134949940360 40 -0.755916960355761 -0.756002307626974 42 -0.758643979143634 -0.758656492422063 44 -0.757875603080272 -0.757907498165574 46 -0.754819932609897 -0.754937718244110 48 -0.754301644216406 -0.754435370368794 50 -0.757142249726034 -0.757193481722948 52 -0.758850525721822 -0.758857983371583 54 -0.756739013279485 -0.756801224001912 56 -0.754131029951475 -0.754270089228158 58 -0.755152571084321 -0.755260333345039 60 -0.758184726851940 -0.758208715934117 62 -0.758443310168339 -0.758460798000306 64 -0.755521805428653 -0.755618632342596 66 -0.754026636187237 -0.754168979504460 68 -0.756326630580758 -0.756400321558799 70 -0.758781017764298 -0.758790169427172 72 -0.757524766013956 -0.757565810181453 74 -0.754533522096817 -0.754660068088878 76 -0.756198997413619 -0.756110118911176 78 -0.765646337969631 -0.765592740554205 80 -0.769576278423292 -0.769588324165004 82 -0.761877435137564 -0.761789275798634 84 -0.754585526488793 -0.754507496554859 86 -0.759334338586962 -0.759238305050532 88 -0.768522012827853 -0.768513450855023 90 -0.767713673146003 -0.767690804253738 92 -0.758164557283177 -0.758069029278401 94 -0.754918120418100 -0.754837458823951 96 -0.763176934137568 -0.763097583990722 98 -0.769793071081438 -0.769809628725588 100 -0.764445285197901 -0.764377680928658 102 -0.755461357576295 -0.755376838600768 104 -0.757109062448122 -0.757016204615724 106 -0.766746104698125 -0.766707807814189 108 -0.769148660902708 -0.769152081573114 110 -0.760584100256700 -0.760490393997049 112 -0.754127441933458 -0.754228826143354 114 -0.761896236170354 -0.761854018671576 116 -0.772603968341005 -0.772692151190645 118 -0.769620836804753 -0.769633698356890 120 -0.757491792866005 -0.757506860617159 122 -0.755390885046628 -0.755455566806186 124 -0.766749096356430 -0.766718074380633 126 -0.773401427594018 -0.773514921939817 128 -0.765159675889840 -0.765116324129453 130 -0.754696436497021 -0.754780655658918 132 -0.758833341988281 -0.758824231292702 134 -0.770824116709518 -0.770863694888633 136 -0.771827410721472 -0.771893050057911 138 -0.760316305053461 -0.760287314053239 140 -0.754270822184840 -0.754367782905507 142 -0.763526486782561 -0.763479273908336 144 -0.773133271372141 -0.773238009602166 146 -0.768250014964898 -0.768238445223451 148 -0.756332421417219 -0.756373100382413 150 -0.754766791037936 -0.754799617224086 152 -0.760279227780878 -0.760265268990812 154 -0.762654153436385 -0.762568268039341 156 -0.758050034515083 -0.758073004589306 158 -0.753847492721224 -0.753875887896592 160 -0.756569511462070 -0.756602660384813 162 -0.762011633307222 -0.761948725952051 164 -0.761521730559269 -0.761474563845941 166 -0.755894203830595 -0.755928706025953 168 -0.754036573444627 -0.754066073578032 170 -0.758813673027391 -0.758827095309224 172 -0.762786787508628 -0.762695824922667 174 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-0.757491792866005 -0.757506860617159 270 -0.755390885046628 -0.755455566806186 272 -0.766749096356430 -0.766718074380633 274 -0.773401427594018 -0.773514921939817 276 -0.765159675889840 -0.765116324129453 278 -0.754696436497021 -0.754780655658918 280 -0.758833341988281 -0.758824231292702 282 -0.770824116709518 -0.770863694888633 284 -0.771827410721472 -0.771893050057911 286 -0.760316305053461 -0.760287314053239 288 -0.754270822184840 -0.754367782905507 290 -0.763526486782561 -0.763479273908336 292 -0.773133271372141 -0.773238009602166 294 -0.768250014964898 -0.768238445223451 296 -0.756332421417219 -0.756373100382413 298 -0.756198997413619 -0.756110118911176 300 -0.765646337969631 -0.765592740554205 302 -0.769576278423292 -0.769588324165004 304 -0.761877435137564 -0.761789275798634 306 -0.754585526488793 -0.754507496554859 308 -0.759334338586962 -0.759238305050532 310 -0.768522012827853 -0.768513450855023 312 -0.767713673146003 -0.767690804253738 314 -0.758164557283177 -0.758069029278401 316 -0.754918120418100 -0.754837458823951 318 -0.763176934137568 -0.763097583990722 320 -0.769793071081438 -0.769809628725588 322 -0.764445285197901 -0.764377680928658 324 -0.755461357576295 -0.755376838600768 326 -0.757109062448122 -0.757016204615724 328 -0.766746104698125 -0.766707807814189 330 -0.769148660902708 -0.769152081573114 332 -0.760584100256700 -0.760490393997049 334 -0.753991497670484 -0.754134949940360 336 -0.755916960355761 -0.756002307626974 338 -0.758643979143634 -0.758656492422063 340 -0.757875603080272 -0.757907498165574 342 -0.754819932609897 -0.754937718244110 344 -0.754301644216406 -0.754435370368794 346 -0.757142249726034 -0.757193481722948 348 -0.758850525721822 -0.758857983371583 350 -0.756739013279485 -0.756801224001912 352 -0.754131029951475 -0.754270089228158 354 -0.755152571084321 -0.755260333345039 356 -0.758184726851940 -0.758208715934117 358 -0.758443310168339 -0.758460798000306 360 -0.755521805428653 -0.755618632342596 362 -0.754026636187237 -0.754168979504460 364 -0.756326630580758 -0.756400321558799 366 -0.758781017764298 -0.758790169427172 368 -0.757524766013956 -0.757565810181453 370 -0.754533522096817 -0.754660068088878 372 -0.753808909700411 -0.753753677260794 374 -0.753962460351375 -0.753897791747383 376 -0.754027146032082 -0.753958515617044 378 -0.753900877117847 -0.753839987651518 380 -0.753782953998885 -0.753729321011355 382 -0.753859569181810 -0.753801218642956 384 -0.754009745419229 -0.753942179964200 386 -0.753996427572904 -0.753929677589113 388 -0.753840633922301 -0.753783448285356 390 -0.753788298102200 -0.753734335694508 392 -0.753922061255810 -0.753859870988690 394 -0.754030728550708 -0.753961878947812 396 -0.753942787723432 -0.753879325578353 398 -0.753797033829792 -0.753742533052005 400 -0.753823583856390 -0.753767447722280 402 -0.753980513350951 -0.753914738257719 404 -0.754020083981703 -0.753951885712412 406 -0.753879844719481 -0.753820247574246 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.73161E-04 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.73161E-04 0.20953E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.82125E+00 0.00000E+00 -0.82125E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.30908E-01 0.22893E-16 -0.30908E-01 0.22893E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.19524E-02 0.18188E-16 0.19524E-02 0.18188E-16 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 0.18064E-05 -0.26150E-16 0.18064E-05 -0.26150E-16 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 -0.60259E-04 0.88030E-17 -0.60259E-04 0.88030E-17 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.10496E-04 -0.17128E-17 0.10496E-04 -0.17128E-17 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 0.77132E-05 -0.16883E-16 0.77132E-05 -0.16883E-16 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 -0.19454E-05 -0.13043E-17 -0.19454E-05 -0.13043E-17 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 -0.68662E-06 0.72168E-17 -0.68662E-06 0.72168E-17 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 0.25899E-06 -0.38987E-16 0.25899E-06 -0.38987E-16 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 0.46683E-07 0.12555E-18 0.46683E-07 0.12555E-18 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 -0.28652E-07 0.22909E-16 -0.28652E-07 0.22909E-16 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 -0.22671E-08 -0.84416E-17 -0.22671E-08 -0.84416E-17 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 0.27915E-08 -0.20079E-18 0.27915E-08 -0.20079E-18 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.72546E-11 -0.51403E-17 0.72546E-11 -0.51403E-17 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 -0.25170E-09 -0.17709E-16 -0.25170E-09 -0.17709E-16 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 0.16073E-10 -0.38964E-16 0.16073E-10 -0.38964E-16 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 0.19629E-10 0.47625E-16 0.19629E-10 0.47625E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 -0.53676E-11 0.00000E+00 -0.53676E-11 0.00000E+00 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 0.19629E-10 -0.48075E-16 0.19629E-10 -0.48075E-16 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 0.16073E-10 0.39509E-16 0.16073E-10 0.39509E-16 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 -0.25170E-09 0.17710E-16 -0.25170E-09 0.17710E-16 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 0.72546E-11 0.55727E-17 0.72546E-11 0.55727E-17 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 0.27915E-08 0.52399E-18 0.27915E-08 0.52399E-18 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 -0.22671E-08 0.84419E-17 -0.22671E-08 0.84419E-17 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 -0.28652E-07 -0.22473E-16 -0.28652E-07 -0.22473E-16 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 0.46683E-07 -0.93333E-19 0.46683E-07 -0.93333E-19 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 0.25899E-06 0.38987E-16 0.25899E-06 0.38987E-16 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 -0.68662E-06 -0.12058E-16 -0.68662E-06 -0.12058E-16 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 -0.19454E-05 0.18923E-17 -0.19454E-05 0.18923E-17 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 0.77132E-05 0.16882E-16 0.77132E-05 0.16882E-16 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 0.10496E-04 0.43823E-17 0.10496E-04 0.43823E-17 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 64 -0.60259E-04 -0.15928E-16 -0.60259E-04 -0.15928E-16 0 0 65 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 66 0.18064E-05 0.26150E-16 0.18064E-05 0.26150E-16 0 0 67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 68 0.19524E-02 -0.19993E-16 0.19524E-02 -0.19993E-16 0 0 69 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 70 -0.30908E-01 -0.13698E-16 -0.30908E-01 -0.13698E-16 0 0 71 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (5.978048738490967E-002,-3.119509240782431E-017) (8.041698404523900E-003,-3.119509240782431E-017) (99.1759030502127,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Pu1 L= 0 :-10870.591533 54309.555454 SPHERE CHARGE L= 4 : 0.000058 -0.000007 SPHERE CHARGE L= 6 : -0.000006 -0.000014 SPHERE CHARGE TOTAL= -10870.591481 PLANE WAVE CONTRIBUTION TOTAL= -0.398771 2. CONSTANT TERMS (H) SPHERE 1 Pu1 = -69.642101 -------------------------------------------------------------------------------- TOTAL VALUE = -10940.632353 (H) :DEN : DENSITY INTEGRALS = -21881.264707 :DEN : DENSITY INTEGRALS = -21881.264707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76661 -2.76661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76186 -2.76661 -0.99525 v5,v5c,v5x -3.76186 -2.76661 -0.99525 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.1 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 0. PERCENT TIME COULOMB POT INT: 0.0 0. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.0 34. PERCENT TIME XCPOT INTERST : 1.8 59. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.04 0.01 TIME REANALYSE : 0.1 5. PERCENT