-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 54 NOT EQUIV ATOM Cm 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 O 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: 0.250 0.250 0.250 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.750 -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 80 80 80 2.00000000000000 allocation of cfft,cfft1,ust,fft: 49 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 1.078407940 0.000000000 L= 4 M= 0 SPHERE MM = 0.651191405 0.000000000 L= 4 M= 4 SPHERE MM = 0.389161299 0.000000000 L= 6 M= 0 SPHERE MM = -0.567874521 0.000000000 L= 6 M= 4 SPHERE MM = 1.062395947 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = -0.117126939 0.000000000 L= 4 M= 0 SPHERE MM = 0.135468441 0.000000000 L= 4 M= 4 SPHERE MM = 0.080957878 0.000000000 L= 6 M= 0 SPHERE MM = -0.099566988 0.000000000 L= 6 M= 4 SPHERE MM = 0.186272778 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.198834383 ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.904626419 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.614916158 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.367482672 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.579676099 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.084474686 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.073884157 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.129054870 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.077125036 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.097639344 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.182666499 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.189007479 ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.983034359 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.036275247 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.021678627 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.011801578 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.022078739 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.021678627 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.022078739 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.956757218 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.006413571 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.003832842 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001927644 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.003606279 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009826904 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.003832842 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.003606279 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009826904 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 =27.64993 amass, r0: 247.000000000000 1.422824225900131E-004 nuc: 29 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.18430E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75395E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.751984522683792 -0.750726088923926 4 -0.752727910294429 -0.751562436820890 6 -0.753031149271740 -0.751914839149680 8 -0.752433776233323 -0.751226978983464 10 -0.751855542632983 -0.750584740899319 12 -0.752233480280909 -0.751001988564073 14 -0.752950149181783 -0.751820037515053 16 -0.752887870584709 -0.751747481761926 18 -0.752140855232100 -0.750898860824740 20 -0.751882177992610 -0.750613842898768 22 -0.752535558138926 -0.751342369098795 24 -0.753047773891517 -0.751934357760756 26 -0.752634529254222 -0.751455271039024 28 -0.751925628890720 -0.750661415095465 30 -0.752057013966396 -0.750806003835856 32 -0.752813126863184 -0.751660783479965 34 -0.752998325918694 -0.751876363442431 36 -0.752332095771723 -0.751112420256558 38 -0.768755296702536 -0.761731147602639 40 -0.773249377161872 -0.772623449339657 42 -0.779675182830301 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-0.723887510267757 -0.714159069204549 340 -0.725978320786600 -0.716347551487952 342 -0.739301281452102 -0.732453471358386 344 -0.758962734847315 -0.764924869353166 346 -0.789800088822542 -0.800970285481458 348 -0.807160061308810 -0.815674298776633 350 -0.785678806243480 -0.797129940085514 352 -0.756073256754012 -0.760216739906853 354 -0.737147064325520 -0.729501796411018 356 -0.725099946682180 -0.715420016337566 358 -0.724404456116483 -0.714693939036504 360 -0.735087060280667 -0.726831196596391 362 -0.753390449690939 -0.755629200207113 364 -0.781453081318207 -0.792988772697020 366 -0.806458329046645 -0.815113547042325 368 -0.793702745289622 -0.804458048345587 370 -0.762100612841671 -0.769709515516913 372 -0.731950627437700 -0.728516292285491 374 -0.730354689296619 -0.723018551274144 376 -0.729868885654814 -0.721590354468107 378 -0.730876753302514 -0.724673610458766 380 -0.732635268546883 -0.731274554267131 382 -0.734379695364893 -0.738812948639066 384 -0.735606594113651 -0.743714827074796 386 -0.735511108920793 -0.743358154739050 388 -0.734175708692407 -0.737940821698651 390 -0.732406865362084 -0.730330353791358 392 -0.730688189738082 -0.724060629271737 394 -0.729843265998975 -0.721517808597420 396 -0.730513426958594 -0.723508005519953 398 -0.732178317907422 -0.729408884334390 400 -0.733966039082118 -0.737033639567425 402 -0.735395030901312 -0.742918604002298 404 -0.735679806043942 -0.743985299543309 406 -0.734576689811253 -0.739642668352848 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.73475E-02 ATOM 2 LARGEST SIGMA AT R(780)= 2.024 and MAX DIFF: 0.74367E-02 0.21737E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.82426E+00 0.00000E+00 -0.82426E+00 0.00000E+00 0 0 1 0.87234E-16 0.57213E-16 0.87234E-16 0.57213E-16 0 0 2 0.25828E-01 -0.35250E-16 0.25828E-01 -0.35250E-16 0 0 3 0.22006E-15 0.64014E-16 0.22006E-15 0.64014E-16 0 0 4 0.25888E-02 -0.38275E-16 0.25888E-02 -0.38275E-16 0 0 5 0.46710E-16 -0.11709E-15 0.46710E-16 -0.11709E-15 0 0 6 -0.13647E-02 -0.38934E-16 -0.13647E-02 -0.38934E-16 0 0 7 -0.85220E-16 0.12887E-16 -0.85220E-16 0.12887E-16 0 0 8 -0.68982E-03 -0.28963E-16 -0.68982E-03 -0.28963E-16 0 0 9 -0.84003E-16 -0.99405E-17 -0.84003E-16 -0.99405E-17 0 0 10 -0.64435E-03 -0.84904E-16 -0.64435E-03 -0.84904E-16 0 0 11 0.10399E-15 -0.67993E-16 0.10399E-15 -0.67993E-16 0 0 12 -0.59663E-03 0.10847E-15 -0.59663E-03 0.10847E-15 0 0 13 0.16477E-15 -0.11987E-15 0.16477E-15 -0.11987E-15 0 0 14 -0.46093E-03 0.45519E-16 -0.46093E-03 0.45519E-16 0 0 15 -0.12393E-15 -0.10180E-15 -0.12393E-15 -0.10180E-15 0 0 16 -0.36050E-03 -0.11300E-15 -0.36050E-03 -0.11300E-15 0 0 17 -0.19648E-15 0.14971E-15 -0.19648E-15 0.14971E-15 0 0 18 -0.25953E-03 -0.23763E-15 -0.25953E-03 -0.23763E-15 0 0 19 -0.12888E-15 0.71404E-16 -0.12888E-15 0.71404E-16 0 0 20 -0.18674E-03 -0.92361E-16 -0.18674E-03 -0.92361E-16 0 0 21 0.86191E-16 -0.12752E-15 0.86191E-16 -0.12752E-15 0 0 22 -0.12935E-03 0.21224E-15 -0.12935E-03 0.21224E-15 0 0 23 0.21695E-15 -0.25457E-15 0.21695E-15 -0.25457E-15 0 0 24 -0.88587E-04 0.73942E-16 -0.88587E-04 0.73942E-16 0 0 25 -0.16808E-15 -0.17096E-15 -0.16808E-15 -0.17096E-15 0 0 26 -0.59805E-04 -0.14930E-15 -0.59805E-04 -0.14930E-15 0 0 27 -0.15760E-15 0.24757E-15 -0.15760E-15 0.24757E-15 0 0 28 -0.39907E-04 -0.34795E-15 -0.39907E-04 -0.34795E-15 0 0 29 -0.81449E-16 0.17685E-15 -0.81449E-16 0.17685E-15 0 0 30 -0.26513E-04 -0.13489E-15 -0.26513E-04 -0.13489E-15 0 0 31 0.55663E-16 -0.18675E-15 0.55663E-16 -0.18675E-15 0 0 32 -0.17609E-04 0.30372E-15 -0.17609E-04 0.30372E-15 0 0 33 0.76724E-16 -0.33496E-15 0.76724E-16 -0.33496E-15 0 0 34 -0.11881E-04 0.23091E-15 -0.11881E-04 0.23091E-15 0 0 35 -0.27340E-15 -0.22813E-16 -0.27340E-15 -0.22813E-16 0 0 36 -0.83719E-05 -0.35767E-15 -0.83719E-05 -0.35767E-15 0 0 37 -0.70108E-16 0.38148E-15 -0.70108E-16 0.38148E-15 0 0 38 -0.64869E-05 -0.43592E-17 -0.64869E-05 -0.43592E-17 0 0 39 -0.44426E-16 0.19403E-15 -0.44426E-16 0.19403E-15 0 0 40 -0.58944E-05 -0.30917E-19 -0.58944E-05 -0.30917E-19 0 0 41 -0.44426E-16 -0.19403E-15 -0.44426E-16 -0.19403E-15 0 0 42 -0.64869E-05 0.48244E-17 -0.64869E-05 0.48244E-17 0 0 43 -0.70108E-16 -0.38148E-15 -0.70108E-16 -0.38148E-15 0 0 44 -0.83719E-05 0.35774E-15 -0.83719E-05 0.35774E-15 0 0 45 -0.27340E-15 0.22813E-16 -0.27340E-15 0.22813E-16 0 0 46 -0.11881E-04 -0.23037E-15 -0.11881E-04 -0.23037E-15 0 0 47 0.76724E-16 0.33496E-15 0.76724E-16 0.33496E-15 0 0 48 -0.17609E-04 -0.30372E-15 -0.17609E-04 -0.30372E-15 0 0 49 0.55663E-16 0.18675E-15 0.55663E-16 0.18675E-15 0 0 50 -0.26513E-04 0.13499E-15 -0.26513E-04 0.13499E-15 0 0 51 -0.81449E-16 -0.17685E-15 -0.81449E-16 -0.17685E-15 0 0 52 -0.39907E-04 0.34801E-15 -0.39907E-04 0.34801E-15 0 0 53 -0.15760E-15 -0.24757E-15 -0.15760E-15 -0.24757E-15 0 0 54 -0.59805E-04 0.15101E-15 -0.59805E-04 0.15101E-15 0 0 55 -0.16808E-15 0.17096E-15 -0.16808E-15 0.17096E-15 0 0 56 -0.88587E-04 -0.73974E-16 -0.88587E-04 -0.73974E-16 0 0 57 0.21695E-15 0.25457E-15 0.21695E-15 0.25457E-15 0 0 58 -0.12935E-03 -0.21362E-15 -0.12935E-03 -0.21362E-15 0 0 59 0.86191E-16 0.12752E-15 0.86191E-16 0.12752E-15 0 0 60 -0.18674E-03 0.92324E-16 -0.18674E-03 0.92324E-16 0 0 61 -0.12888E-15 -0.71404E-16 -0.12888E-15 -0.71404E-16 0 0 62 -0.25953E-03 0.23873E-15 -0.25953E-03 0.23873E-15 0 0 63 -0.19648E-15 -0.14971E-15 -0.19648E-15 -0.14971E-15 0 0 64 -0.36050E-03 0.11300E-15 -0.36050E-03 0.11300E-15 0 0 65 -0.12393E-15 0.10180E-15 -0.12393E-15 0.10180E-15 0 0 66 -0.46093E-03 -0.45278E-16 -0.46093E-03 -0.45278E-16 0 0 67 0.16477E-15 0.11987E-15 0.16477E-15 0.11987E-15 0 0 68 -0.59663E-03 -0.10839E-15 -0.59663E-03 -0.10839E-15 0 0 69 0.10399E-15 0.67993E-16 0.10399E-15 0.67993E-16 0 0 70 -0.64435E-03 0.85277E-16 -0.64435E-03 0.85277E-16 0 0 71 -0.84003E-16 0.99405E-17 -0.84003E-16 0.99405E-17 0 0 72 -0.68982E-03 0.29026E-16 -0.68982E-03 0.29026E-16 0 0 73 -0.85220E-16 -0.12887E-16 -0.85220E-16 -0.12887E-16 0 0 74 -0.13647E-02 0.39990E-16 -0.13647E-02 0.39990E-16 0 0 75 0.46710E-16 0.11709E-15 0.46710E-16 0.11709E-15 0 0 76 0.25888E-02 0.38105E-16 0.25888E-02 0.38105E-16 0 0 77 0.22006E-15 -0.64014E-16 0.22006E-15 -0.64014E-16 0 0 78 0.25828E-01 0.31044E-16 0.25828E-01 0.31044E-16 0 0 79 0.87234E-16 -0.57213E-16 0.87234E-16 -0.57213E-16 v-mean, v0,u0 (0.132902070514148,-3.659653710539220E-017) (5.167970691226292E-003,-3.659653710539220E-017) (135.640055054122,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Cm L= 0 :-11413.559302 57889.192099 SPHERE CHARGE L= 4 : -0.000326 -0.001159 SPHERE CHARGE L= 6 : 0.000042 -0.000400 SPHERE CHARGE TOTAL= -11413.559586 SPHERE= 2 O L= 0 : -38.478230 87.830772 SPHERE CHARGE L= 4 : 0.000705 0.000639 SPHERE CHARGE L= 6 : 0.000063 0.000035 SPHERE CHARGE L= 3 : 0.005164 0.007920 SPHERE CHARGE TOTAL= -38.472298 SPHERE= 3 O L= 0 : -38.478230 87.830772 SPHERE CHARGE L= 4 : 0.000705 0.000639 SPHERE CHARGE L= 6 : 0.000063 0.000035 SPHERE CHARGE L= 3 : 0.005164 0.007920 SPHERE CHARGE TOTAL= -38.472298 PLANE WAVE CONTRIBUTION TOTAL= -0.350492 2. CONSTANT TERMS (H) SPHERE 1 Cm = -83.859161 SPHERE 2 O = -1.395492 -------------------------------------------------------------------------------- TOTAL VALUE = -11576.109327 (H) :DEN : DENSITY INTEGRALS = -23152.218653 :DEN : DENSITY INTEGRALS = -23152.218653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.72083 -2.72083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.40085 -2.72083 -0.68002 v5,v5c,v5x -3.40085 -2.72083 -0.68002 :VZERY:v0,v0c,v0x -0.82426 0.00000 -0.82426 v5,v5c,v5x -0.82426 0.00000 -0.82426 :VZERX:v0,v0c,v0x -0.82426 0.00000 -0.82426 v5,v5c,v5x -0.82426 0.00000 -0.82426 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.9 100. 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 : 1.4 47. PERCENT TIME XCPOT INTERST : 1.3 45. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.05 0.01 TIME REANALYSE : 0.1 4. PERCENT