-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 54 NOT EQUIV ATOM Pu 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 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.938966859 0.000000000 L= 4 M= 0 SPHERE MM = -0.669562840 0.000000000 L= 4 M= 4 SPHERE MM = -0.400140331 0.000000000 L= 6 M= 0 SPHERE MM = -0.274637253 0.000000000 L= 6 M= 4 SPHERE MM = 0.513799253 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.151103159 0.000000000 L= 4 M= 0 SPHERE MM = -0.327925724 0.000000000 L= 4 M= 4 SPHERE MM = -0.195973104 0.000000000 L= 6 M= 0 SPHERE MM = -0.099798360 0.000000000 L= 6 M= 4 SPHERE MM = 0.186705635 0.000000000 ATOM= 1 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 3.156445061 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.698566374 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.417473336 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.284340806 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.531952960 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.168390896 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.335089357 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.200254210 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.103902012 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.194382884 0.000000000 ATOM= 1 Pu Z=94.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 4.095411920 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.029003534 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.017333005 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.009703553 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.018153708 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.017333005 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.018153708 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.017287736 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.007163632 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.004281106 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.004103652 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.007677248 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.004281106 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.007677248 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 =29.21521 amass, r0: 244.000000000000 1.417040323735466E-004 nuc: 28 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59273E+00 amass, r0: 14.0000000000000 5.465479612470169E-005 nuc: 1 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97547E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.869883454127471 -0.865806602931292 4 -0.869981402413765 -0.865953736980018 6 -0.870022693668530 -0.866015733167973 8 -0.869942107519084 -0.865894721742488 10 -0.869866906829472 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-0.816765347729526 -0.819603760725829 356 -0.818058155364052 -0.821518547822053 358 -0.818175202479684 -0.821682259102033 360 -0.816914888627307 -0.819836453151722 362 -0.816322920840479 -0.818894995771411 364 -0.817248445650176 -0.820344110614491 366 -0.818329663428741 -0.821896164909361 368 -0.817764248439582 -0.821101021397956 370 -0.816519563466075 -0.819213926594036 372 -0.891023306187515 -0.888758078341187 374 -0.891137147236133 -0.888885793036113 376 -0.891185131743067 -0.888939606713502 378 -0.891091479084875 -0.888834566871113 380 -0.891004071853020 -0.888736493759094 382 -0.891060854622045 -0.888800209658190 384 -0.891172222211248 -0.888925130008426 386 -0.891162342471808 -0.888914050365721 388 -0.891046818787980 -0.888784461513411 390 -0.891008031859420 -0.888740937786507 392 -0.891107186916983 -0.888852187544795 394 -0.891187789761134 -0.888942587307425 396 -0.891122557061429 -0.888869428261134 398 -0.891014505313607 -0.888748202309573 400 -0.891034181544653 -0.888770281765904 402 -0.891150537523482 -0.888900811084949 404 -0.891179892261083 -0.888933731271917 406 -0.891075885475125 -0.888817073154789 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.30796E-02 ATOM 2 LARGEST SIGMA AT R(779)= 2.115 and MAX DIFF: 0.33707E-02 0.68616E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.90605E+00 0.00000E+00 -0.90605E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.99902E-01 0.26554E-16 -0.99902E-01 0.26554E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.62966E-02 0.65697E-17 0.62966E-02 0.65697E-17 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 0.65576E-03 0.98991E-18 0.65576E-03 0.98991E-18 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 -0.66633E-03 -0.20651E-16 -0.66633E-03 -0.20651E-16 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.42195E-03 0.24372E-16 0.42195E-03 0.24372E-16 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 -0.16744E-03 0.12650E-16 -0.16744E-03 0.12650E-16 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 0.16883E-04 0.66361E-17 0.16883E-04 0.66361E-17 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 0.55055E-04 -0.14507E-16 0.55055E-04 -0.14507E-16 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 -0.76706E-04 0.00000E+00 -0.76706E-04 0.00000E+00 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 0.72506E-04 -0.17687E-16 0.72506E-04 -0.17687E-16 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 -0.58114E-04 0.12052E-16 -0.58114E-04 0.12052E-16 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 0.42054E-04 -0.41881E-17 0.42054E-04 -0.41881E-17 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 -0.28187E-04 -0.13265E-16 -0.28187E-04 -0.13265E-16 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.17695E-04 0.21726E-16 0.17695E-04 0.21726E-16 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 -0.10470E-04 -0.15781E-16 -0.10470E-04 -0.15781E-16 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 0.59368E-05 -0.16044E-16 0.59368E-05 -0.16044E-16 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 -0.34948E-05 0.53433E-16 -0.34948E-05 0.53433E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 0.27293E-05 0.00000E+00 0.27293E-05 0.00000E+00 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 -0.34948E-05 -0.52791E-16 -0.34948E-05 -0.52791E-16 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 0.59368E-05 0.18753E-16 0.59368E-05 0.18753E-16 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 -0.10470E-04 0.15762E-16 -0.10470E-04 0.15762E-16 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 0.17695E-04 -0.23735E-16 0.17695E-04 -0.23735E-16 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 -0.28187E-04 0.21326E-16 -0.28187E-04 0.21326E-16 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 0.42054E-04 0.42357E-17 0.42054E-04 0.42357E-17 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 -0.58114E-04 -0.12858E-16 -0.58114E-04 -0.12858E-16 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 0.72506E-04 0.14734E-16 0.72506E-04 0.14734E-16 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 -0.76706E-04 0.00000E+00 -0.76706E-04 0.00000E+00 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 0.55055E-04 0.18064E-17 0.55055E-04 0.18064E-17 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 0.16883E-04 -0.62230E-17 0.16883E-04 -0.62230E-17 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 -0.16744E-03 -0.12564E-16 -0.16744E-03 -0.12564E-16 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 0.42195E-03 -0.14141E-16 0.42195E-03 -0.14141E-16 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 64 -0.66633E-03 -0.69968E-18 -0.66633E-03 -0.69968E-18 0 0 65 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 66 0.65576E-03 -0.11041E-17 0.65576E-03 -0.11041E-17 0 0 67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 68 0.62966E-02 -0.15763E-16 0.62966E-02 -0.15763E-16 0 0 69 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 70 -0.99902E-01 0.40216E-18 -0.99902E-01 0.40216E-18 0 0 71 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (0.156173930827460,-2.127422202538106E-017) (8.516515165546468E-003,-2.127422202538106E-017) (95.4401211160599,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Pu L= 0 :-10858.826394 54246.131570 SPHERE CHARGE L= 4 : -0.000290 -0.001976 SPHERE CHARGE L= 6 : 0.000003 -0.000077 SPHERE CHARGE TOTAL= -10858.826681 SPHERE= 2 N L= 0 : -28.269953 61.366894 SPHERE CHARGE L= 4 : 0.002279 0.001400 SPHERE CHARGE L= 6 : 0.000045 0.000048 SPHERE CHARGE TOTAL= -28.267630 PLANE WAVE CONTRIBUTION TOTAL= -0.406409 2. CONSTANT TERMS (H) SPHERE 1 Pu = -78.044780 SPHERE 2 N = -0.843131 -------------------------------------------------------------------------------- TOTAL VALUE = -10966.388630 (H) :DEN : DENSITY INTEGRALS = -21932.777259 :DEN : DENSITY INTEGRALS = -21932.777259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.07733 -4.07733 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.54312 -4.07733 -1.46579 v5,v5c,v5x -5.54312 -4.07733 -1.46579 :VZERY:v0,v0c,v0x -0.90605 0.00000 -0.90605 v5,v5c,v5x -0.90605 0.00000 -0.90605 :VZERX:v0,v0c,v0x -0.90605 0.00000 -0.90605 v5,v5c,v5x -0.90605 0.00000 -0.90605 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. 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 : 1.4 46. PERCENT TIME XCPOT INTERST : 1.4 46. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.08 0.00 TIME REANALYSE : 0.1 4. PERCENT