-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 57 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 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 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 = 0.861558733 0.000000000 L= 4 M= 0 SPHERE MM = -0.839612607 0.000000000 L= 4 M= 4 SPHERE MM = -0.501764504 0.000000000 L= 6 M= 0 SPHERE MM = -0.293533708 0.000000000 L= 6 M= 4 SPHERE MM = 0.549151284 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.158925199 0.000000000 L= 4 M= 0 SPHERE MM = -0.292050713 0.000000000 L= 4 M= 4 SPHERE MM = -0.174533683 0.000000000 L= 6 M= 0 SPHERE MM = -0.092167795 0.000000000 L= 6 M= 4 SPHERE MM = 0.172430156 0.000000000 ATOM= 1 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.722769654 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.793210567 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.474034063 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.286780734 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.536517607 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.097279369 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.281493027 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.168224274 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.091148809 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.170523823 0.000000000 ATOM= 1 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.584328387 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.046402040 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.027730441 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.006752975 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.012633677 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.027730441 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.012633677 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.938354170 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.010557686 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.006309409 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001018987 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001906333 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.006309409 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001906333 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 =29.83439 amass, r0: 243.000000000000 1.415101825660441E-004 nuc: 28 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50631E+00 amass, r0: 14.0000000000000 5.465479612470169E-005 nuc: 1 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86760E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.807155882766610 -0.798916901746831 4 -0.807245135175791 -0.799093153776100 6 -0.807282790040003 -0.799167419073824 8 -0.807209317079244 -0.799022459361975 10 -0.807140814257429 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-0.819275250641871 214 -0.862408796151196 -0.852470563521386 216 -0.797821661622811 -0.801375504286215 218 -0.757944546094426 -0.746650851846592 220 -0.768582426840480 -0.774687211428263 222 -0.849923005731504 -0.841225223407895 224 -0.816043402501711 -0.815477270961082 226 -0.759354739797736 -0.768038396190540 228 -0.754330981699005 -0.748049621178387 230 -0.776779814380499 -0.787066054893591 232 -0.827530027057620 -0.823494737451655 234 -0.793470790188856 -0.799827840232930 236 -0.754454551760362 -0.753426908416655 238 -0.755087928244984 -0.757542376751033 240 -0.801801230095191 -0.805677396296061 242 -0.825195579452554 -0.821844029519637 244 -0.769538225204211 -0.780520958946272 246 -0.754381014241287 -0.746942497037939 248 -0.763656379112345 -0.774116995926450 250 -0.821341326642319 -0.819145665011446 252 -0.809447962839467 -0.810944380386346 254 -0.756589497287501 -0.762460029985665 256 -0.754299527487764 -0.750232019513499 258 -0.784942664255118 -0.793563993274628 260 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-0.745421500164297 308 -0.755750954803445 -0.747262361394702 310 -0.751771432155872 -0.750871523831408 312 -0.752111855177270 -0.750551414015927 314 -0.756269012688235 -0.746807370574732 316 -0.757710393003380 -0.745549895712167 318 -0.754062019936858 -0.748764091381196 320 -0.751241376981873 -0.751375895038109 322 -0.753510927546284 -0.749262205144702 324 -0.757469108418282 -0.745759780200308 326 -0.756737306622005 -0.746397693432715 328 -0.752522462057439 -0.750168908565358 330 -0.751509277221528 -0.751120029035235 332 -0.755199094141912 -0.747749576635135 334 -0.773716865993829 -0.780570726732398 336 -0.773639037384386 -0.782224475971380 338 -0.773629300200195 -0.784575046575212 340 -0.773619781611191 -0.783911730334007 342 -0.773676391128518 -0.781281665767228 344 -0.773700493290276 -0.780836781842492 346 -0.773619746527812 -0.783279390768278 348 -0.773633532501543 -0.784753488823754 350 -0.773623444219065 -0.782932003702427 352 -0.773709320439073 -0.780690407335613 354 -0.773663091094732 -0.781567376684569 356 -0.773622436244056 -0.784178491575876 358 -0.773625870015171 -0.784401737785271 360 -0.773650333216858 -0.781884689590814 362 -0.773714938179491 -0.780600863629114 364 -0.773629923606814 -0.782576960790746 366 -0.773632028595114 -0.784693432167353 368 -0.773618670444999 -0.783609128294901 370 -0.773689203908569 -0.781035776221691 372 -0.842900096320000 -0.835416164249188 374 -0.843002827498590 -0.835570641435531 376 -0.843046165565550 -0.835635731717230 378 -0.842961601538107 -0.835508680876952 380 -0.842882751107488 -0.835390056638689 382 -0.842933966913248 -0.835467124143124 384 -0.843034503969512 -0.835618221432538 386 -0.843025580337053 -0.835604820061366 388 -0.842921304328169 -0.835448075989762 390 -0.842886321892962 -0.835395431907770 392 -0.842975779244879 -0.835529993945847 394 -0.843048566832670 -0.835639336891741 396 -0.842989654399489 -0.835550847437704 398 -0.842892159402176 -0.835404218704653 400 -0.842909905080953 -0.835430924889810 402 -0.843014919006111 -0.835588806502048 404 -0.843041432384468 -0.835628625082515 406 -0.842947529217699 -0.835487521369207 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.67526E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.200 and MAX DIFF: 0.67526E-02 0.14566E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84874E+00 0.00000E+00 -0.84874E+00 0.00000E+00 0 0 1 -0.49168E-17 -0.14571E-16 -0.49168E-17 -0.14571E-16 0 0 2 -0.10075E+00 0.19762E-16 -0.10075E+00 0.19762E-16 0 0 3 0.22165E-16 0.13694E-16 0.22165E-16 0.13694E-16 0 0 4 0.72918E-02 -0.20317E-16 0.72918E-02 -0.20317E-16 0 0 5 -0.39778E-16 -0.53762E-17 -0.39778E-16 -0.53762E-17 0 0 6 0.50047E-03 0.54678E-17 0.50047E-03 0.54678E-17 0 0 7 0.25794E-16 0.12342E-16 0.25794E-16 0.12342E-16 0 0 8 -0.75405E-03 0.32335E-17 -0.75405E-03 0.32335E-17 0 0 9 -0.17442E-16 -0.30098E-17 -0.17442E-16 -0.30098E-17 0 0 10 0.55197E-03 -0.14835E-16 0.55197E-03 -0.14835E-16 0 0 11 0.16197E-18 -0.21047E-16 0.16197E-18 -0.21047E-16 0 0 12 -0.28328E-03 0.28755E-16 -0.28328E-03 0.28755E-16 0 0 13 0.29327E-16 0.19626E-16 0.29327E-16 0.19626E-16 0 0 14 0.86499E-04 -0.71054E-17 0.86499E-04 -0.71054E-17 0 0 15 -0.10614E-16 -0.12793E-16 -0.10614E-16 -0.12793E-16 0 0 16 0.35121E-04 -0.33412E-16 0.35121E-04 -0.33412E-16 0 0 17 0.38099E-17 0.20802E-16 0.38099E-17 0.20802E-16 0 0 18 -0.92386E-04 0.11693E-16 -0.92386E-04 0.11693E-16 0 0 19 -0.10809E-16 -0.17750E-16 -0.10809E-16 -0.17750E-16 0 0 20 0.10761E-03 -0.16390E-18 0.10761E-03 -0.16390E-18 0 0 21 -0.64336E-17 -0.54804E-17 -0.64336E-17 -0.54804E-17 0 0 22 -0.99607E-04 0.52997E-17 -0.99607E-04 0.52997E-17 0 0 23 0.31962E-16 0.74772E-17 0.31962E-16 0.74772E-17 0 0 24 0.81529E-04 0.35337E-16 0.81529E-04 0.35337E-16 0 0 25 -0.16945E-16 -0.74639E-17 -0.16945E-16 -0.74639E-17 0 0 26 -0.61375E-04 -0.26945E-16 -0.61375E-04 -0.26945E-16 0 0 27 0.74729E-17 0.21808E-16 0.74729E-17 0.21808E-16 0 0 28 0.43248E-04 0.68273E-17 0.43248E-04 0.68273E-17 0 0 29 -0.29036E-16 0.56089E-17 -0.29036E-16 0.56089E-17 0 0 30 -0.28745E-04 -0.37597E-16 -0.28745E-04 -0.37597E-16 0 0 31 -0.14799E-16 -0.27758E-16 -0.14799E-16 -0.27758E-16 0 0 32 0.18056E-04 0.54061E-16 0.18056E-04 0.54061E-16 0 0 33 0.32800E-16 0.94941E-17 0.32800E-16 0.94941E-17 0 0 34 -0.10716E-04 -0.12316E-16 -0.10716E-04 -0.12316E-16 0 0 35 -0.17928E-16 -0.10705E-16 -0.17928E-16 -0.10705E-16 0 0 36 0.60719E-05 -0.15167E-16 0.60719E-05 -0.15167E-16 0 0 37 0.32296E-16 0.10827E-16 0.32296E-16 0.10827E-16 0 0 38 -0.35426E-05 -0.58015E-17 -0.35426E-05 -0.58015E-17 0 0 39 -0.17087E-16 0.11899E-16 -0.17087E-16 0.11899E-16 0 0 40 0.27438E-05 -0.30403E-19 0.27438E-05 -0.30403E-19 0 0 41 -0.17087E-16 -0.11899E-16 -0.17087E-16 -0.11899E-16 0 0 42 -0.35426E-05 0.42534E-17 -0.35426E-05 0.42534E-17 0 0 43 0.32296E-16 -0.10827E-16 0.32296E-16 -0.10827E-16 0 0 44 0.60719E-05 0.15413E-16 0.60719E-05 0.15413E-16 0 0 45 -0.17928E-16 0.10705E-16 -0.17928E-16 0.10705E-16 0 0 46 -0.10716E-04 0.63398E-17 -0.10716E-04 0.63398E-17 0 0 47 0.32800E-16 -0.94941E-17 0.32800E-16 -0.94941E-17 0 0 48 0.18056E-04 -0.54061E-16 0.18056E-04 -0.54061E-16 0 0 49 -0.14799E-16 0.27758E-16 -0.14799E-16 0.27758E-16 0 0 50 -0.28745E-04 0.29825E-16 -0.28745E-04 0.29825E-16 0 0 51 -0.29036E-16 -0.56089E-17 -0.29036E-16 -0.56089E-17 0 0 52 0.43248E-04 -0.66021E-17 0.43248E-04 -0.66021E-17 0 0 53 0.74729E-17 -0.21808E-16 0.74729E-17 -0.21808E-16 0 0 54 -0.61375E-04 0.27910E-16 -0.61375E-04 0.27910E-16 0 0 55 -0.16945E-16 0.74639E-17 -0.16945E-16 0.74639E-17 0 0 56 0.81529E-04 -0.35395E-16 0.81529E-04 -0.35395E-16 0 0 57 0.31962E-16 -0.74772E-17 0.31962E-16 -0.74772E-17 0 0 58 -0.99607E-04 -0.79807E-17 -0.99607E-04 -0.79807E-17 0 0 59 -0.64336E-17 0.54804E-17 -0.64336E-17 0.54804E-17 0 0 60 0.10761E-03 0.15066E-18 0.10761E-03 0.15066E-18 0 0 61 -0.10809E-16 0.17750E-16 -0.10809E-16 0.17750E-16 0 0 62 -0.92386E-04 -0.71173E-17 -0.92386E-04 -0.71173E-17 0 0 63 0.38099E-17 -0.20802E-16 0.38099E-17 -0.20802E-16 0 0 64 0.35121E-04 0.33412E-16 0.35121E-04 0.33412E-16 0 0 65 -0.10614E-16 0.12793E-16 -0.10614E-16 0.12793E-16 0 0 66 0.86499E-04 0.43263E-17 0.86499E-04 0.43263E-17 0 0 67 0.29327E-16 -0.19626E-16 0.29327E-16 -0.19626E-16 0 0 68 -0.28328E-03 -0.28804E-16 -0.28328E-03 -0.28804E-16 0 0 69 0.16197E-18 0.21047E-16 0.16197E-18 0.21047E-16 0 0 70 0.55197E-03 0.11533E-16 0.55197E-03 0.11533E-16 0 0 71 -0.17442E-16 0.30098E-17 -0.17442E-16 0.30098E-17 0 0 72 -0.75405E-03 -0.31444E-17 -0.75405E-03 -0.31444E-17 0 0 73 0.25794E-16 -0.12342E-16 0.25794E-16 -0.12342E-16 0 0 74 0.50047E-03 -0.77831E-17 0.50047E-03 -0.77831E-17 0 0 75 -0.39778E-16 0.53762E-17 -0.39778E-16 0.53762E-17 0 0 76 0.72918E-02 0.19908E-16 0.72918E-02 0.19908E-16 0 0 77 0.22165E-16 -0.13694E-16 0.22165E-16 -0.13694E-16 0 0 78 -0.10075E+00 0.10711E-17 -0.10075E+00 0.10711E-17 0 0 79 -0.49168E-17 0.14571E-16 -0.49168E-17 0.14571E-16 v-mean, v0,u0 (0.114131877313064,-7.232418501670580E-018) (6.668574438503841E-003,-7.232418501670580E-018) (100.983872547426,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Am L= 0 :-11150.364878 56032.779826 SPHERE CHARGE L= 4 : -0.000504 -0.001639 SPHERE CHARGE L= 6 : 0.000000 -0.000057 SPHERE CHARGE TOTAL= -11150.365381 SPHERE= 2 N L= 0 : -28.169255 61.486091 SPHERE CHARGE L= 4 : 0.001566 0.001040 SPHERE CHARGE L= 6 : 0.000031 0.000039 SPHERE CHARGE TOTAL= -28.167658 PLANE WAVE CONTRIBUTION TOTAL= -0.336709 2. CONSTANT TERMS (H) SPHERE 1 Am = -70.286605 SPHERE 2 N = -0.622017 -------------------------------------------------------------------------------- TOTAL VALUE = -11249.778370 (H) :DEN : DENSITY INTEGRALS = -22499.556740 :DEN : DENSITY INTEGRALS = -22499.556740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51469 -3.51469 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92394 -3.51469 -1.40925 v5,v5c,v5x -4.92394 -3.51469 -1.40925 :VZERY:v0,v0c,v0x -0.84874 0.00000 -0.84874 v5,v5c,v5x -0.84874 0.00000 -0.84874 :VZERX:v0,v0c,v0x -0.84874 0.00000 -0.84874 v5,v5c,v5x -0.84874 0.00000 -0.84874 =====>>> 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 1. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.5 49. PERCENT TIME XCPOT INTERST : 1.3 43. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.06 0.00 TIME REANALYSE : 0.1 4. PERCENT