-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 64 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 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 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.402495055 0.000000000 L= 4 M= 0 SPHERE MM = -6.965344894 0.000000000 L= 4 M= 4 SPHERE MM = -4.162589745 0.000000000 L= 6 M= 0 SPHERE MM = -4.480982692 0.000000000 L= 6 M= 4 SPHERE MM = 8.383150994 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = 0.197774402 0.000000000 L= 4 M= 0 SPHERE MM = -0.024389450 0.000000000 L= 4 M= 4 SPHERE MM = -0.014575484 0.000000000 L= 6 M= 0 SPHERE MM = -0.003200790 0.000000000 L= 6 M= 4 SPHERE MM = 0.005988131 0.000000000 ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.838548499 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 6.428606499 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 3.841827437 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 4.420200327 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -8.269438990 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.993226624 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.026358715 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.015752347 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.003149097 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.005891423 0.000000000 ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.241043553 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.536738395 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.320762308 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.060782365 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.113712004 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.320762308 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.113712004 0.000000000 ATOM= 2 N Z= 7.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.191001026 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001969265 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001176863 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000051693 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000096707 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001176863 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000096707 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 =35.99974 amass, r0: 247.000000000000 1.422824225900131E-004 nuc: 28 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67475E+00 amass, r0: 14.0000000000000 5.465479612470169E-005 nuc: 1 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68950E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.849238692251028 -0.858897298766610 4 -0.849492637900475 -0.858864758108754 6 -0.849599619879204 -0.858851046824669 8 -0.849390788783778 -0.858877810115882 10 -0.849195767204946 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-0.929198215963818 -0.929259364248937 356 -0.929196759619367 -0.929296293945581 358 -0.929196635508246 -0.929299451376462 360 -0.929198038447469 -0.929263852090283 362 -0.929198757751612 -0.929245694596154 364 -0.929197651723578 -0.929273643067116 366 -0.929196473421921 -0.929303576888165 368 -0.929197076402749 -0.929288241288336 370 -0.929198513747506 -0.929251845681334 372 -0.937424321620930 -0.937355329502969 374 -0.937427743821702 -0.937361082682657 376 -0.937429185415634 -0.937363506834050 378 -0.937426371334508 -0.937358775091254 380 -0.937423743122462 -0.937354357179625 382 -0.937425450697828 -0.937357227397627 384 -0.937428797626883 -0.937362854700123 386 -0.937428500824526 -0.937362355594085 388 -0.937425028679527 -0.937356517988997 390 -0.937423862231874 -0.937354557370278 392 -0.937426843462914 -0.937359568851925 394 -0.937429265255038 -0.937363641101234 396 -0.937427305387389 -0.937360345496610 398 -0.937424056933282 -0.937354884616149 400 -0.937424648674612 -0.937355879232154 402 -0.937428146157094 -0.937361759202563 404 -0.937429028031637 -0.937363242162305 406 -0.937425902583934 -0.937357987049647 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.62545E-04 ATOM 2 LARGEST SIGMA AT R(781)= 1.760 and MAX DIFF: 0.62545E-04 0.15411E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.80826E+00 0.00000E+00 -0.80826E+00 0.00000E+00 0 0 1 -0.35479E-17 -0.32644E-16 -0.35479E-17 -0.32644E-16 0 0 2 -0.78119E-01 0.15321E-16 -0.78119E-01 0.15321E-16 0 0 3 0.23344E-16 0.16129E-16 0.23344E-16 0.16129E-16 0 0 4 0.78347E-02 -0.17486E-16 0.78347E-02 -0.17486E-16 0 0 5 -0.45832E-17 -0.50170E-18 -0.45832E-17 -0.50170E-18 0 0 6 0.73777E-03 0.86806E-17 0.73777E-03 0.86806E-17 0 0 7 0.55881E-17 0.14370E-17 0.55881E-17 0.14370E-17 0 0 8 -0.54284E-03 -0.83267E-17 -0.54284E-03 -0.83267E-17 0 0 9 -0.57695E-17 -0.50617E-17 -0.57695E-17 -0.50617E-17 0 0 10 0.41919E-03 -0.10117E-16 0.41919E-03 -0.10117E-16 0 0 11 -0.41850E-17 -0.90980E-17 -0.41850E-17 -0.90980E-17 0 0 12 -0.19512E-03 0.15099E-16 -0.19512E-03 0.15099E-16 0 0 13 0.69644E-17 0.65785E-17 0.69644E-17 0.65785E-17 0 0 14 0.68201E-04 -0.20428E-16 0.68201E-04 -0.20428E-16 0 0 15 0.43128E-17 -0.76294E-17 0.43128E-17 -0.76294E-17 0 0 16 -0.15573E-04 0.00000E+00 -0.15573E-04 0.00000E+00 0 0 17 0.57635E-17 0.98873E-17 0.57635E-17 0.98873E-17 0 0 18 -0.11419E-06 -0.11405E-17 -0.11419E-06 -0.11405E-17 0 0 19 -0.86850E-17 0.17107E-17 -0.86850E-17 0.17107E-17 0 0 20 -0.32014E-08 -0.28592E-16 -0.32014E-08 -0.28592E-16 0 0 21 -0.32890E-17 0.41951E-17 -0.32890E-17 0.41951E-17 0 0 22 -0.46995E-05 -0.23100E-16 -0.46995E-05 -0.23100E-16 0 0 23 0.70699E-18 0.15350E-17 0.70699E-18 0.15350E-17 0 0 24 0.30680E-05 -0.13547E-16 0.30680E-05 -0.13547E-16 0 0 25 -0.32906E-18 -0.10142E-16 -0.32906E-18 -0.10142E-16 0 0 26 -0.33293E-05 0.77493E-17 -0.33293E-05 0.77493E-17 0 0 27 0.84143E-17 0.84586E-17 0.84143E-17 0.84586E-17 0 0 28 0.18362E-05 0.65087E-17 0.18362E-05 0.65087E-17 0 0 29 -0.54378E-17 -0.25599E-17 -0.54378E-17 -0.25599E-17 0 0 30 -0.16114E-05 -0.34392E-17 -0.16114E-05 -0.34392E-17 0 0 31 -0.64593E-17 -0.33615E-17 -0.64593E-17 -0.33615E-17 0 0 32 0.91314E-06 0.00000E+00 0.91314E-06 0.00000E+00 0 0 33 0.18563E-17 0.26638E-20 0.18563E-17 0.26638E-20 0 0 34 -0.73658E-06 -0.90854E-17 -0.73658E-06 -0.90854E-17 0 0 35 -0.65059E-17 -0.30138E-17 -0.65059E-17 -0.30138E-17 0 0 36 0.42769E-06 -0.38351E-17 0.42769E-06 -0.38351E-17 0 0 37 0.65244E-17 0.12715E-17 0.65244E-17 0.12715E-17 0 0 38 -0.37242E-06 -0.52577E-17 -0.37242E-06 -0.52577E-17 0 0 39 -0.14683E-16 0.38584E-18 -0.14683E-16 0.38584E-18 0 0 40 0.28349E-06 -0.11907E-19 0.28349E-06 -0.11907E-19 0 0 41 -0.14683E-16 -0.38584E-18 -0.14683E-16 -0.38584E-18 0 0 42 -0.37242E-06 0.15587E-17 -0.37242E-06 0.15587E-17 0 0 43 0.65244E-17 -0.12715E-17 0.65244E-17 -0.12715E-17 0 0 44 0.42769E-06 0.39340E-17 0.42769E-06 0.39340E-17 0 0 45 -0.65059E-17 0.30138E-17 -0.65059E-17 0.30138E-17 0 0 46 -0.73658E-06 0.96493E-17 -0.73658E-06 0.96493E-17 0 0 47 0.18563E-17 -0.26638E-20 0.18563E-17 -0.26638E-20 0 0 48 0.91314E-06 0.00000E+00 0.91314E-06 0.00000E+00 0 0 49 -0.64593E-17 0.33615E-17 -0.64593E-17 0.33615E-17 0 0 50 -0.16114E-05 0.13557E-17 -0.16114E-05 0.13557E-17 0 0 51 -0.54378E-17 0.25599E-17 -0.54378E-17 0.25599E-17 0 0 52 0.18362E-05 -0.63782E-17 0.18362E-05 -0.63782E-17 0 0 53 0.84143E-17 -0.84586E-17 0.84143E-17 -0.84586E-17 0 0 54 -0.33293E-05 -0.79272E-17 -0.33293E-05 -0.79272E-17 0 0 55 -0.32906E-18 0.10142E-16 -0.32906E-18 0.10142E-16 0 0 56 0.30680E-05 0.13516E-16 0.30680E-05 0.13516E-16 0 0 57 0.70699E-18 -0.15350E-17 0.70699E-18 -0.15350E-17 0 0 58 -0.46995E-05 0.23737E-16 -0.46995E-05 0.23737E-16 0 0 59 -0.32890E-17 -0.41951E-17 -0.32890E-17 -0.41951E-17 0 0 60 -0.32014E-08 0.28512E-16 -0.32014E-08 0.28512E-16 0 0 61 -0.86850E-17 -0.17107E-17 -0.86850E-17 -0.17107E-17 0 0 62 -0.11419E-06 0.18475E-17 -0.11419E-06 0.18475E-17 0 0 63 0.57635E-17 -0.98873E-17 0.57635E-17 -0.98873E-17 0 0 64 -0.15573E-04 0.00000E+00 -0.15573E-04 0.00000E+00 0 0 65 0.43128E-17 0.76294E-17 0.43128E-17 0.76294E-17 0 0 66 0.68201E-04 0.15754E-16 0.68201E-04 0.15754E-16 0 0 67 0.69644E-17 -0.65785E-17 0.69644E-17 -0.65785E-17 0 0 68 -0.19512E-03 -0.14763E-16 -0.19512E-03 -0.14763E-16 0 0 69 -0.41850E-17 0.90980E-17 -0.41850E-17 0.90980E-17 0 0 70 0.41919E-03 0.53995E-17 0.41919E-03 0.53995E-17 0 0 71 -0.57695E-17 0.50617E-17 -0.57695E-17 0.50617E-17 0 0 72 -0.54284E-03 0.83703E-17 -0.54284E-03 0.83703E-17 0 0 73 0.55881E-17 -0.14370E-17 0.55881E-17 -0.14370E-17 0 0 74 0.73777E-03 -0.96059E-17 0.73777E-03 -0.96059E-17 0 0 75 -0.45832E-17 0.50170E-18 -0.45832E-17 0.50170E-18 0 0 76 0.78347E-02 0.17000E-16 0.78347E-02 0.17000E-16 0 0 77 0.23344E-16 -0.16129E-16 0.23344E-16 -0.16129E-16 0 0 78 -0.78119E-01 -0.95217E-18 -0.78119E-01 -0.95217E-18 0 0 79 -0.35479E-17 0.32644E-16 -0.35479E-17 0.32644E-16 v-mean, v0,u0 (4.152802003739244E-002,-3.728579634196244E-018) (5.748225135644602E-003,-3.728579634196244E-018) (80.1824551597974,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Cm L= 0 :-11465.949322 57879.820705 SPHERE CHARGE L= 4 : 0.002931 -0.021417 SPHERE CHARGE L= 6 : -0.000016 -0.001922 SPHERE CHARGE TOTAL= -11465.946407 SPHERE= 2 N L= 0 : -25.392653 63.398600 SPHERE CHARGE L= 4 : 0.000106 0.000083 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE TOTAL= -25.392546 PLANE WAVE CONTRIBUTION TOTAL= -0.230453 2. CONSTANT TERMS (H) SPHERE 1 Cm = -39.022828 SPHERE 2 N = -2.600842 -------------------------------------------------------------------------------- TOTAL VALUE = -11533.193076 (H) :DEN : DENSITY INTEGRALS = -23066.386152 :DEN : DENSITY INTEGRALS = -23066.386152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82298 -2.82298 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05012 -2.82298 -1.22714 v5,v5c,v5x -4.05012 -2.82298 -1.22714 :VZERY:v0,v0c,v0x -0.80826 0.00000 -0.80826 v5,v5c,v5x -0.80826 0.00000 -0.80826 :VZERX:v0,v0c,v0x -0.80826 0.00000 -0.80826 v5,v5c,v5x -0.80826 0.00000 -0.80826 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.3 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 0. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.7 50. PERCENT TIME XCPOT INTERST : 1.4 43. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.05 0.00 TIME REANALYSE : 0.1 4. PERCENT