-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 55 NOT EQUIV ATOM Am 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 C 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 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 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.851503200 0.000000000 L= 4 M= 0 SPHERE MM = -1.066740003 0.000000000 L= 4 M= 4 SPHERE MM = -0.637499085 0.000000000 L= 6 M= 0 SPHERE MM = -0.346291683 0.000000000 L= 6 M= 4 SPHERE MM = 0.647852418 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.076346160 0.000000000 L= 4 M= 0 SPHERE MM = -0.377309276 0.000000000 L= 4 M= 4 SPHERE MM = -0.225485420 0.000000000 L= 6 M= 0 SPHERE MM = -0.111488699 0.000000000 L= 6 M= 4 SPHERE MM = 0.208576257 0.000000000 ATOM= 1 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.763949333 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.072076530 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.640688362 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.340692410 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.637377097 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.030998298 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.372280990 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.222480461 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.112207768 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.209921529 0.000000000 ATOM= 1 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.615452533 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.005336527 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.003189277 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.005599273 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010475320 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.003189277 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010475320 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.954652138 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.005028286 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.003004959 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000719069 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.001345272 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.003004959 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.001345272 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 =29.98845 amass, r0: 243.000000000000 1.415101825660441E-004 nuc: 28 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 amass, r0: 12.0000000000000 5.191736975676381E-005 nuc: 1 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85534E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.834981089704237 -0.831367882269321 4 -0.835043801619763 -0.831509089144406 6 -0.835070237731750 -0.831568587867128 8 -0.835018643190453 -0.831452451286981 10 -0.834970494928138 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-0.798009655027151 -0.801464810711812 356 -0.798299671885577 -0.802906968964390 358 -0.798330532784657 -0.803030271222866 360 -0.798037963008030 -0.801640067429896 362 -0.797935140833209 -0.800930990930924 364 -0.798106355102441 -0.802022419285545 366 -0.798372304517847 -0.803191378442525 368 -0.798225309009014 -0.802592501011599 370 -0.797966494622116 -0.801171199734690 372 -0.861752659793868 -0.858655926183965 374 -0.861829072696271 -0.858754601248775 376 -0.861861307967045 -0.858796178830017 378 -0.861798408324202 -0.858715022834135 380 -0.861739758112900 -0.858639249480958 382 -0.861777853293743 -0.858688477727374 384 -0.861852633970908 -0.858784993822588 386 -0.861845996490309 -0.858776433457137 388 -0.861768434665032 -0.858676310378835 390 -0.861742414128961 -0.858642683030193 392 -0.861808953887254 -0.858728636937967 394 -0.861863094049324 -0.858798481699695 396 -0.861819274395963 -0.858741957478749 398 -0.861746756174121 -0.858648295753808 400 -0.861759955717936 -0.858665354807081 402 -0.861838066487181 -0.858766204509802 404 -0.861857787386937 -0.858791639340027 406 -0.861787941136424 -0.858701506820234 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.32924E-02 ATOM 2 LARGEST SIGMA AT R(780)= 2.192 and MAX DIFF: 0.34198E-02 0.68521E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.85838E+00 0.00000E+00 -0.85838E+00 0.00000E+00 0 0 1 -0.68852E-17 -0.38857E-16 -0.68852E-17 -0.38857E-16 0 0 2 -0.93839E-01 0.19984E-16 -0.93839E-01 0.19984E-16 0 0 3 0.61272E-17 0.34993E-16 0.61272E-17 0.34993E-16 0 0 4 0.58663E-02 -0.46074E-17 0.58663E-02 -0.46074E-17 0 0 5 -0.15983E-17 -0.16244E-16 -0.15983E-17 -0.16244E-16 0 0 6 0.74389E-03 -0.14155E-17 0.74389E-03 -0.14155E-17 0 0 7 0.14116E-16 -0.35574E-17 0.14116E-16 -0.35574E-17 0 0 8 -0.73153E-03 0.83961E-17 -0.73153E-03 0.83961E-17 0 0 9 -0.15845E-16 -0.18783E-17 -0.15845E-16 -0.18783E-17 0 0 10 0.48395E-03 -0.94091E-17 0.48395E-03 -0.94091E-17 0 0 11 -0.53343E-17 -0.55741E-17 -0.53343E-17 -0.55741E-17 0 0 12 -0.24784E-03 0.26090E-16 -0.24784E-03 0.26090E-16 0 0 13 0.60238E-17 -0.88464E-17 0.60238E-17 -0.88464E-17 0 0 14 0.97896E-04 0.44409E-17 0.97896E-04 0.44409E-17 0 0 15 0.42119E-17 -0.11767E-16 0.42119E-17 -0.11767E-16 0 0 16 -0.13613E-04 -0.63811E-17 -0.13613E-04 -0.63811E-17 0 0 17 0.68243E-17 0.21401E-16 0.68243E-17 0.21401E-16 0 0 18 -0.24006E-04 0.91286E-17 -0.24006E-04 0.91286E-17 0 0 19 -0.22748E-16 -0.10250E-16 -0.22748E-16 -0.10250E-16 0 0 20 0.35068E-04 0.71377E-17 0.35068E-04 0.71377E-17 0 0 21 -0.96197E-17 -0.25515E-16 -0.96197E-17 -0.25515E-16 0 0 22 -0.33235E-04 -0.26707E-17 -0.33235E-04 -0.26707E-17 0 0 23 0.24741E-16 -0.20220E-17 0.24741E-16 -0.20220E-17 0 0 24 0.26552E-04 0.13501E-16 0.26552E-04 0.13501E-16 0 0 25 -0.10277E-16 0.79380E-18 -0.10277E-16 0.79380E-18 0 0 26 -0.19184E-04 -0.16034E-16 -0.19184E-04 -0.16034E-16 0 0 27 0.79612E-17 -0.13207E-17 0.79612E-17 -0.13207E-17 0 0 28 0.12894E-04 0.20839E-16 0.12894E-04 0.20839E-16 0 0 29 -0.23459E-16 0.29809E-17 -0.23459E-16 0.29809E-17 0 0 30 -0.81701E-05 -0.20511E-16 -0.81701E-05 -0.20511E-16 0 0 31 -0.97229E-17 -0.13933E-16 -0.97229E-17 -0.13933E-16 0 0 32 0.49094E-05 0.70767E-16 0.49094E-05 0.70767E-16 0 0 33 0.68867E-17 -0.52419E-17 0.68867E-17 -0.52419E-17 0 0 34 -0.28093E-05 -0.42990E-17 -0.28093E-05 -0.42990E-17 0 0 35 0.55771E-18 -0.36831E-17 0.55771E-18 -0.36831E-17 0 0 36 0.15556E-05 -0.26565E-16 0.15556E-05 -0.26565E-16 0 0 37 0.24326E-16 0.11412E-17 0.24326E-16 0.11412E-17 0 0 38 -0.90334E-06 0.12349E-16 -0.90334E-06 0.12349E-16 0 0 39 -0.31814E-16 0.17903E-16 -0.31814E-16 0.17903E-16 0 0 40 0.70255E-06 -0.13014E-19 0.70255E-06 -0.13014E-19 0 0 41 -0.31814E-16 -0.17903E-16 -0.31814E-16 -0.17903E-16 0 0 42 -0.90334E-06 -0.16401E-16 -0.90334E-06 -0.16401E-16 0 0 43 0.24326E-16 -0.11412E-17 0.24326E-16 -0.11412E-17 0 0 44 0.15556E-05 0.26738E-16 0.15556E-05 0.26738E-16 0 0 45 0.55771E-18 0.36831E-17 0.55771E-18 0.36831E-17 0 0 46 -0.28093E-05 0.11525E-17 -0.28093E-05 0.11525E-17 0 0 47 0.68867E-17 0.52419E-17 0.68867E-17 0.52419E-17 0 0 48 0.49094E-05 -0.70767E-16 0.49094E-05 -0.70767E-16 0 0 49 -0.97229E-17 0.13933E-16 -0.97229E-17 0.13933E-16 0 0 50 -0.81701E-05 0.22732E-16 -0.81701E-05 0.22732E-16 0 0 51 -0.23459E-16 -0.29809E-17 -0.23459E-16 -0.29809E-17 0 0 52 0.12894E-04 -0.20871E-16 0.12894E-04 -0.20871E-16 0 0 53 0.79612E-17 0.13207E-17 0.79612E-17 0.13207E-17 0 0 54 -0.19184E-04 0.14484E-16 -0.19184E-04 0.14484E-16 0 0 55 -0.10277E-16 -0.79380E-18 -0.10277E-16 -0.79380E-18 0 0 56 0.26552E-04 -0.13541E-16 0.26552E-04 -0.13541E-16 0 0 57 0.24741E-16 0.20220E-17 0.24741E-16 0.20220E-17 0 0 58 -0.33235E-04 0.84201E-18 -0.33235E-04 0.84201E-18 0 0 59 -0.96197E-17 0.25515E-16 -0.96197E-17 0.25515E-16 0 0 60 0.35068E-04 -0.68623E-17 0.35068E-04 -0.68623E-17 0 0 61 -0.22748E-16 0.10250E-16 -0.22748E-16 0.10250E-16 0 0 62 -0.24006E-04 -0.14944E-16 -0.24006E-04 -0.14944E-16 0 0 63 0.68243E-17 -0.21401E-16 0.68243E-17 -0.21401E-16 0 0 64 -0.13613E-04 0.63811E-17 -0.13613E-04 0.63811E-17 0 0 65 0.42119E-17 0.11767E-16 0.42119E-17 0.11767E-16 0 0 66 0.97896E-04 -0.75772E-17 0.97896E-04 -0.75772E-17 0 0 67 0.60238E-17 0.88464E-17 0.60238E-17 0.88464E-17 0 0 68 -0.24784E-03 -0.26149E-16 -0.24784E-03 -0.26149E-16 0 0 69 -0.53343E-17 0.55741E-17 -0.53343E-17 0.55741E-17 0 0 70 0.48395E-03 0.83398E-17 0.48395E-03 0.83398E-17 0 0 71 -0.15845E-16 0.18783E-17 -0.15845E-16 0.18783E-17 0 0 72 -0.73153E-03 -0.83433E-17 -0.73153E-03 -0.83433E-17 0 0 73 0.14116E-16 0.35574E-17 0.14116E-16 0.35574E-17 0 0 74 0.74389E-03 0.10340E-17 0.74389E-03 0.10340E-17 0 0 75 -0.15983E-17 0.16244E-16 -0.15983E-17 0.16244E-16 0 0 76 0.58663E-02 0.42496E-17 0.58663E-02 0.42496E-17 0 0 77 0.61272E-17 -0.34993E-16 0.61272E-17 -0.34993E-16 0 0 78 -0.93839E-01 -0.12243E-17 -0.93839E-01 -0.12243E-17 0 0 79 -0.68852E-17 0.38857E-16 -0.68852E-17 0.38857E-16 v-mean, v0,u0 (0.113642062667301,-5.560442754770421E-018) (7.402785132880035E-003,-5.560442754770421E-018) (102.146872896157,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Am L= 0 :-11149.363473 56033.910832 SPHERE CHARGE L= 4 : 0.000239 -0.001150 SPHERE CHARGE L= 6 : 0.000014 -0.000029 SPHERE CHARGE TOTAL= -11149.363221 SPHERE= 2 C L= 0 : -19.258747 41.006057 SPHERE CHARGE L= 4 : 0.002061 0.001118 SPHERE CHARGE L= 6 : 0.000036 0.000029 SPHERE CHARGE TOTAL= -19.256651 PLANE WAVE CONTRIBUTION TOTAL= -0.378086 2. CONSTANT TERMS (H) SPHERE 1 Am = -70.202847 SPHERE 2 C = -0.917277 -------------------------------------------------------------------------------- TOTAL VALUE = -11240.118082 (H) :DEN : DENSITY INTEGRALS = -22480.236164 :DEN : DENSITY INTEGRALS = -22480.236164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65652 -3.65652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04088 -3.65652 -1.38436 v5,v5c,v5x -5.04088 -3.65652 -1.38436 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 =====>>> 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 1. PERCENT TIME COULOMB POT SPH: 0.0 0. PERCENT TIME XCPOT SPHERES : 1.4 48. PERCENT TIME XCPOT INTERST : 1.3 45. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.05 0.00 TIME REANALYSE : 0.1 4. PERCENT