-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 52 NOT EQUIV ATOM Ce 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 Ce Z=58.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.811074185 0.000000000 L= 4 M= 0 SPHERE MM = 0.203503286 0.000000000 L= 4 M= 4 SPHERE MM = 0.121616475 0.000000000 L= 6 M= 0 SPHERE MM = -0.224912331 0.000000000 L= 6 M= 4 SPHERE MM = 0.420772443 0.000000000 ATOM= 1 Ce Z=58.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.787172303 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.177879354 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.106303239 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.186055915 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.348078803 0.000000000 ATOM= 1 Ce Z=58.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.598246487 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.025623933 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.015313236 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.038856416 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.072693640 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.015313236 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.072693640 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 =29.84518 amass, r0: 140.100006103516 1.177782195447225E-004 nuc: 156 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43380E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.720462467346642 -0.720478701784686 4 -0.720639803457036 -0.720648404059976 6 -0.720714477176663 -0.720719909562926 8 -0.720568693619433 -0.720580336741960 10 -0.720432480479045 -0.720450021038945 12 -0.720520985937317 -0.720534684225551 14 -0.720694391619388 -0.720700673485265 16 -0.720679017879948 -0.720685951290787 18 -0.720499114497501 -0.720513758708701 20 -0.720438654821557 -0.720455926088195 22 -0.720593156770766 -0.720603750401740 24 -0.720718612313802 -0.720723870059177 26 -0.720617089443584 -0.720626659189114 28 -0.720448747419497 -0.720465578901396 30 -0.720479419188067 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-0.720932588272170 -0.721032311987060 364 -0.723672465671288 -0.723660318597800 366 -0.726564980587989 -0.726475008521532 368 -0.725088512127563 -0.725032995547585 370 -0.721538855366277 -0.721610701142502 372 -0.720462467346642 -0.720478701784686 374 -0.720639803457036 -0.720648404059976 376 -0.720714477176663 -0.720719909562926 378 -0.720568693619433 -0.720580336741960 380 -0.720432480479045 -0.720450021038945 382 -0.720520985937317 -0.720534684225551 384 -0.720694391619388 -0.720700673485265 386 -0.720679017879948 -0.720685951290787 388 -0.720499114497501 -0.720513758708701 390 -0.720438654821557 -0.720455926088195 392 -0.720593156770766 -0.720603750401740 394 -0.720718612313802 -0.720723870059177 396 -0.720617089443584 -0.720626659189114 398 -0.720448747419497 -0.720465578901396 400 -0.720479419188067 -0.720494917216605 402 -0.720660645905419 -0.720668359453985 404 -0.720706325605158 -0.720712102506691 406 -0.720544403684276 -0.720557091778134 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.93593E-04 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.93593E-04 0.27136E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.76669E+00 0.00000E+00 -0.76669E+00 0.00000E+00 0 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 2 -0.38365E-01 0.20984E-16 -0.38365E-01 0.20984E-16 0 0 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 4 0.42312E-02 -0.25020E-16 0.42312E-02 -0.25020E-16 0 0 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 6 -0.62271E-03 0.96992E-19 -0.62271E-03 0.96992E-19 0 0 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 8 0.49211E-04 -0.69636E-17 0.49211E-04 -0.69636E-17 0 0 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 10 0.60889E-04 0.13241E-16 0.60889E-04 0.13241E-16 0 0 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 12 -0.30593E-04 0.85076E-17 -0.30593E-04 0.85076E-17 0 0 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 14 0.33554E-05 0.87354E-17 0.33554E-05 0.87354E-17 0 0 15 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 16 0.37775E-05 0.54927E-17 0.37775E-05 0.54927E-17 0 0 17 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 18 -0.23641E-05 0.00000E+00 -0.23641E-05 0.00000E+00 0 0 19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 20 0.49840E-06 -0.94746E-17 0.49840E-06 -0.94746E-17 0 0 21 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 22 0.13455E-06 0.97031E-17 0.13455E-06 0.97031E-17 0 0 23 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 24 -0.13467E-06 -0.25308E-16 -0.13467E-06 -0.25308E-16 0 0 25 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 26 0.39683E-07 0.60512E-17 0.39683E-07 0.60512E-17 0 0 27 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 28 0.20622E-08 -0.17810E-16 0.20622E-08 -0.17810E-16 0 0 29 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 30 -0.65102E-08 -0.20845E-19 -0.65102E-08 -0.20845E-19 0 0 31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 32 0.24608E-08 -0.21095E-16 0.24608E-08 -0.21095E-16 0 0 33 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 34 -0.14532E-10 0.61970E-16 -0.14532E-10 0.61970E-16 0 0 35 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 36 -0.55146E-09 0.00000E+00 -0.55146E-09 0.00000E+00 0 0 37 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 38 -0.14532E-10 -0.62168E-16 -0.14532E-10 -0.62168E-16 0 0 39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 40 0.24608E-08 0.21277E-16 0.24608E-08 0.21277E-16 0 0 41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 42 -0.65102E-08 0.18084E-20 -0.65102E-08 0.18084E-20 0 0 43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 44 0.20622E-08 0.17841E-16 0.20622E-08 0.17841E-16 0 0 45 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 46 0.39683E-07 -0.54859E-17 0.39683E-07 -0.54859E-17 0 0 47 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 48 -0.13467E-06 0.25260E-16 -0.13467E-06 0.25260E-16 0 0 49 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 50 0.13455E-06 -0.83215E-17 0.13455E-06 -0.83215E-17 0 0 51 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 52 0.49840E-06 0.79294E-17 0.49840E-06 0.79294E-17 0 0 53 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 54 -0.23641E-05 0.00000E+00 -0.23641E-05 0.00000E+00 0 0 55 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 56 0.37775E-05 -0.94746E-17 0.37775E-05 -0.94746E-17 0 0 57 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 58 0.33554E-05 -0.11009E-16 0.33554E-05 -0.11009E-16 0 0 59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 60 -0.30593E-04 -0.85552E-17 -0.30593E-04 -0.85552E-17 0 0 61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 62 0.60889E-04 -0.79646E-17 0.60889E-04 -0.79646E-17 0 0 63 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 64 0.49211E-04 -0.82453E-19 0.49211E-04 -0.82453E-19 0 0 65 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 66 -0.62271E-03 0.17228E-19 -0.62271E-03 0.17228E-19 0 0 67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 68 0.42312E-02 0.21205E-16 0.42312E-02 0.21205E-16 0 0 69 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0 0 70 -0.38365E-01 -0.95603E-17 -0.38365E-01 -0.95603E-17 0 0 71 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 v-mean, v0,u0 (5.509931990158523E-002,-2.853714582530190E-017) (5.156762215732129E-003,-2.853714582530190E-017) (123.940988982137,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Ce L= 0 : -3359.145627 14413.367812 SPHERE CHARGE L= 4 : 0.000047 -0.000076 SPHERE CHARGE L= 6 : -0.000006 -0.000033 SPHERE CHARGE TOTAL= -3359.145585 PLANE WAVE CONTRIBUTION TOTAL= -0.319567 2. CONSTANT TERMS (H) SPHERE 1 Ce = -39.642243 -------------------------------------------------------------------------------- TOTAL VALUE = -3399.107395 (H) :DEN : DENSITY INTEGRALS = -6798.214790 :DEN : DENSITY INTEGRALS = -6798.214790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56786 -2.56786 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54258 -2.56786 -0.97471 v5,v5c,v5x -3.54258 -2.56786 -0.97471 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.5 100. 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 0. PERCENT TIME XCPOT SPHERES : 0.8 30. PERCENT TIME XCPOT INTERST : 1.5 61. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.04 0.00 TIME REANALYSE : 0.1 6. PERCENT