-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: PuCoGa5( PRL 100, 075403 2008 A.Hiess ) LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.99849 7.99849 12.82158 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 45 NOT EQUIV ATOM Pu1 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 Co1 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 0.500 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Ga1 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 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Ga2 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 0.000 0.312 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.500 0.312 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 3 POSITION: 0.500 0.000 0.688 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 4 POSITION: 0.000 0.500 0.688 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 3 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 64 64 100 Factor: 2.00 :FFT local FFT-parameters: 64 64 100 :FFT allocation of cfft,cfft1,ust,fft: 39 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Pu1 Z=94.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.889044754 0.000000000 L= 2 M= 0 SPHERE MM = 0.028368977 0.000000000 L= 4 M= 0 SPHERE MM = 0.024870410 0.000000000 L= 4 M= 4 SPHERE MM = 0.163474557 0.000000000 L= 6 M= 0 SPHERE MM = -0.142233654 0.000000000 L= 6 M= 4 SPHERE MM = -2.119141944 0.000000000 L= 4 M=-4 SPHERE MM = 0.163474557 0.000000000 L= 6 M=-4 SPHERE MM = -2.119141944 0.000000000 ATOM= 2 Co1 Z=27.00 LM= 6 POSITION= 0.000 0.000 0.500 L= 0 M= 0 SPHERE MM = 0.104679953 0.000000000 L= 2 M= 0 SPHERE MM = 0.074592219 0.000000000 L= 4 M= 0 SPHERE MM = 0.535902404 0.000000000 L= 4 M= 4 SPHERE MM = -0.561047121 0.000000000 L= 6 M= 0 SPHERE MM = -0.667470390 0.000000000 L= 6 M= 4 SPHERE MM = -0.748877139 0.000000000 L= 4 M=-4 SPHERE MM = -0.561047121 0.000000000 L= 6 M=-4 SPHERE MM = -0.748877139 0.000000000 ATOM= 3 Ga1 Z=31.00 LM= 6 POSITION= 0.500 0.500 0.000 L= 0 M= 0 SPHERE MM = 0.505215113 0.000000000 L= 2 M= 0 SPHERE MM = 0.078860832 0.000000000 L= 4 M= 0 SPHERE MM = 0.044954221 0.000000000 L= 4 M= 4 SPHERE MM = 0.022797550 0.000000000 L= 6 M= 0 SPHERE MM = 0.027678835 0.000000000 L= 6 M= 4 SPHERE MM = -0.073380849 0.000000000 L= 4 M=-4 SPHERE MM = 0.022797550 0.000000000 L= 6 M=-4 SPHERE MM = -0.073380849 0.000000000 ATOM= 4 Ga2 Z=31.00 LM= 16 POSITION= 0.500 0.000 0.312 L= 0 M= 0 SPHERE MM = 0.497800547 0.000000000 L= 1 M= 0 SPHERE MM = -0.013139891 0.000000000 L= 2 M= 0 SPHERE MM = -0.058625792 0.000000000 L= 2 M= 2 SPHERE MM = -0.099496298 0.000000000 L= 3 M= 0 SPHERE MM = -0.013297289 0.000000000 L= 3 M= 2 SPHERE MM = -0.074581893 0.000000000 L= 4 M= 0 SPHERE MM = -0.016671885 0.000000000 L= 4 M= 2 SPHERE MM = -0.036139280 0.000000000 L= 4 M= 4 SPHERE MM = -0.001676336 0.000000000 L= 5 M= 0 SPHERE MM = -0.082362213 0.000000000 L= 5 M= 2 SPHERE MM = 0.003500071 0.000000000 L= 5 M= 4 SPHERE MM = -0.024579422 0.000000000 L= 6 M= 0 SPHERE MM = -0.029702253 0.000000000 L= 6 M= 2 SPHERE MM = 0.014125696 0.000000000 L= 6 M= 4 SPHERE MM = -0.068522594 0.000000000 L= 6 M= 6 SPHERE MM = -0.008413803 0.000000000 L= 2 M=-2 SPHERE MM = -0.099496298 0.000000000 L= 3 M=-2 SPHERE MM = -0.074581893 0.000000000 L= 4 M=-2 SPHERE MM = -0.036139280 0.000000000 L= 4 M=-4 SPHERE MM = -0.001676336 0.000000000 L= 5 M=-2 SPHERE MM = 0.003500071 0.000000000 L= 5 M=-4 SPHERE MM = -0.024579422 0.000000000 L= 6 M=-2 SPHERE MM = 0.014125696 0.000000000 L= 6 M=-4 SPHERE MM = -0.068522594 0.000000000 L= 6 M=-6 SPHERE MM = -0.008413803 0.000000000 ATOM= 1 Pu1 Z=94.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 3.087219625 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016869004 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.039225571 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.145830688 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.069040323 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 1.723465068 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.145830688 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 1.723465068 0.000000000 ATOM= 2 Co1 Z=27.00 LM= 6 POSITION= 0.000 0.000 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.973538588 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.080033287 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.560031914 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.583601050 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.665802278 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.748811284 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.583601050 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.748811284 0.000000000 ATOM= 3 Ga1 Z=31.00 LM= 6 POSITION= 0.500 0.500 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.710402067 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.082345869 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.046400405 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.022707876 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.027099211 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.073004016 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.022707876 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.073004016 0.000000000 ATOM= 4 Ga2 Z=31.00 LM= 16 POSITION= 0.500 0.000 0.312 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.719831169 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.011248502 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.060262035 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.102266548 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.010624128 0.000000000 L= 3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.078014113 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.016311522 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.037283720 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.002282549 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.081562508 0.000000000 L= 5 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.002940914 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.024979067 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.030037832 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.014627893 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.068720568 0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.008394295 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.102266548 0.000000000 L= 3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.078014113 0.000000000 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.037283720 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.002282549 0.000000000 L= 5 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.002940914 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.024979067 0.000000000 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.014627893 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.068720568 0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.008394295 0.000000000 ATOM= 1 Pu1 Z=94.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.976264379 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.011499974 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.014355161 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.017643869 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.073193331 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.395676877 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.017643869 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.395676877 0.000000000 ATOM= 2 Co1 Z=27.00 LM= 6 POSITION= 0.000 0.000 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.078218541 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.005441068 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.024129510 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.022553929 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001668112 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000065854 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.022553929 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000065854 0.000000000 ATOM= 3 Ga1 Z=31.00 LM= 6 POSITION= 0.500 0.500 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.215617179 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.003485037 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.001446184 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000089674 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000579624 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000376833 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000089674 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000376833 0.000000000 ATOM= 4 Ga2 Z=31.00 LM= 16 POSITION= 0.500 0.000 0.312 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.217631716 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001891389 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001636243 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.002770250 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.002673161 0.000000000 L= 3 M= 2 PSEUDO MULTIPOLMOMENT = 0.003432220 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000360363 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.001144440 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000606213 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000799704 0.000000000 L= 5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000559157 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.000399646 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000335578 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000502197 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000197974 0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000019508 0.000000000 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.002770250 0.000000000 L= 3 M=-2 PSEUDO MULTIPOLMOMENT = 0.003432220 0.000000000 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.001144440 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000606213 0.000000000 L= 5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000559157 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.000399646 0.000000000 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000502197 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000197974 0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000019508 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 =29.99998 amass, r0: 244.000000000000 1.417040323735466E-004 nuc: 77 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.24591E+00 :EFG001: EFG = 8.33931 *10**21 V / m**2 V20 TOT/SRF= 7.22205 0.01706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.16965 0.00000 0.00000 -4.16965 0.00000 0.00000 0.00000 -4.16965 0.00000 0.00000 -4.16965 0.00000 0.00000 0.00000 8.33931 0.00000 0.00000 8.33931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 58.9000015258789 8.823157573705730E-005 nuc: 1 ATOMNUMBER= 2 Co1 VCOUL-ZERO = 0.59708E+00 :EFG002: EFG = -1.37517 *10**21 V / m**2 V20 TOT/SRF= -1.19093 -0.07896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.68759 0.00000 0.00000 0.68759 0.00000 0.00000 0.00000 0.68759 0.00000 0.00000 0.68759 0.00000 0.00000 0.00000 -1.37517 0.00000 0.00000 -1.37517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 amass, r0: 69.6999969482422 9.332468221382217E-005 nuc: 1 ATOMNUMBER= 3 Ga1 VCOUL-ZERO = 0.44752E+00 :EFG003: EFG = 8.69420 *10**21 V / m**2 V20 TOT/SRF= 7.52939 0.00559 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.34710 0.00000 0.00000 -4.34710 0.00000 0.00000 0.00000 -4.34710 0.00000 0.00000 -4.34710 0.00000 0.00000 0.00000 8.69420 0.00000 0.00000 8.69420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 amass, r0: 69.6999969482422 9.332468221382217E-005 nuc: 1 ATOMNUMBER= 4 Ga2 VCOUL-ZERO = 0.42689E+00 :EFG004: EFG = 13.24993 *10**21 V / m**2 V20 TOT/SRF= -4.13362 0.01970 V22 TOT/SRF= -10.86339 -0.01228 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.47684 0.00000 0.00000 -8.47684 0.00000 0.00000 0.00000 13.24993 0.00000 0.00000 13.24993 0.00000 0.00000 0.00000 -4.77309 0.00000 0.00000 -4.77309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.27953 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.72499 -0.72487 -0.00012 4 -0.72460 -0.72451 -0.00010 6 -0.72444 -0.72435 -0.00008 8 -0.72476 -0.72465 -0.00011 10 -0.72506 -0.72493 -0.00012 12 -0.72486 -0.72475 -0.00011 14 -0.72448 -0.72439 -0.00009 16 -0.72451 -0.72442 -0.00009 18 -0.72491 -0.72480 -0.00011 20 -0.72504 -0.72492 -0.00012 22 -0.72470 -0.72460 -0.00010 24 -0.72443 -0.72434 -0.00008 26 -0.72465 -0.72455 -0.00010 28 -0.72502 -0.72490 -0.00012 30 -0.72495 -0.72484 -0.00012 32 -0.72456 -0.72446 -0.00009 34 -0.72445 -0.72437 -0.00009 36 -0.72481 -0.72470 -0.00011 38 -0.73204 -0.73193 -0.00010 40 -0.72736 -0.72737 0.00002 42 -0.72043 -0.72089 0.00046 44 -0.72242 -0.72272 0.00030 46 -0.73005 -0.72997 -0.00007 48 -0.73130 -0.73120 -0.00010 50 -0.72429 -0.72447 0.00017 52 -0.71990 -0.72040 0.00051 54 -0.72531 -0.72542 0.00011 56 -0.73170 -0.73160 -0.00010 58 -0.72924 -0.72919 -0.00005 60 -0.72163 -0.72199 0.00036 62 -0.72096 -0.72137 0.00042 64 -0.72833 -0.72831 -0.00002 66 -0.73195 -0.73185 -0.00010 68 -0.72634 -0.72640 0.00006 70 -0.72008 -0.72057 0.00049 72 -0.72332 -0.72356 0.00024 74 -0.73074 -0.73065 -0.00009 76 -0.74339 -0.74312 -0.00028 78 -0.72283 -0.72253 -0.00030 80 -0.71324 -0.71385 0.00061 82 -0.73144 -0.73079 -0.00065 84 -0.74658 -0.74659 0.00001 86 -0.73694 -0.73632 -0.00061 88 -0.71588 -0.71619 0.00031 90 -0.71787 -0.71797 0.00011 92 -0.73939 -0.73886 -0.00052 94 -0.74593 -0.74588 -0.00005 96 -0.72853 -0.72795 -0.00059 98 -0.71269 -0.71337 0.00068 100 -0.72564 -0.72517 -0.00047 102 -0.74486 -0.74471 -0.00016 104 -0.74155 -0.74115 -0.00041 106 -0.72021 -0.72011 -0.00011 108 -0.71432 -0.71480 0.00049 110 -0.73426 -0.73361 -0.00066 112 -0.74673 -0.74715 0.00042 114 -0.73664 -0.73677 0.00012 116 -0.72206 -0.72200 -0.00006 118 -0.72622 -0.72617 -0.00005 120 -0.74240 -0.74269 0.00028 122 -0.74511 -0.74548 0.00037 124 -0.73015 -0.73014 -0.00001 126 -0.72094 -0.72088 -0.00005 128 -0.73229 -0.73232 0.00003 130 -0.74600 -0.74640 0.00040 132 -0.74066 -0.74089 0.00023 134 -0.72455 -0.72449 -0.00006 136 -0.72315 -0.72309 -0.00006 138 -0.73872 -0.73890 0.00018 140 -0.74655 -0.74696 0.00042 142 -0.73448 -0.73455 0.00007 144 -0.72132 -0.72126 -0.00006 146 -0.72810 -0.72807 -0.00003 148 -0.74390 -0.74423 0.00033 150 -0.72586 -0.72567 -0.00019 152 -0.74068 -0.74082 0.00014 154 -0.74766 -0.74720 -0.00046 156 -0.73444 -0.73474 0.00030 158 -0.72360 -0.72312 -0.00048 160 -0.73048 -0.73067 0.00019 162 -0.74574 -0.74548 -0.00026 164 -0.74429 -0.74417 -0.00012 166 -0.72872 -0.72880 0.00008 168 -0.72406 -0.72364 -0.00042 170 -0.73654 -0.73683 0.00029 172 -0.74806 -0.74755 -0.00051 174 -0.73864 -0.73888 0.00023 176 -0.72482 -0.72450 -0.00031 178 -0.72717 -0.72712 -0.00005 180 -0.74258 -0.74260 0.00001 182 -0.74687 -0.74650 -0.00037 184 -0.73240 -0.73267 0.00027 186 -0.70572 -0.70640 0.00068 188 -0.72963 -0.72908 -0.00055 190 -0.76068 -0.76131 0.00063 192 -0.75220 -0.75221 0.00001 194 -0.71626 -0.71615 -0.00011 196 -0.70971 -0.71005 0.00033 198 -0.74392 -0.74354 -0.00038 200 -0.76293 -0.76376 0.00082 202 -0.73928 -0.73878 -0.00051 204 -0.70753 -0.70804 0.00052 206 -0.72038 -0.72007 -0.00031 208 -0.75564 -0.75587 0.00023 210 -0.75849 -0.75893 0.00045 212 -0.72488 -0.72442 -0.00046 214 -0.70618 -0.70681 0.00064 216 -0.73448 -0.73391 -0.00057 218 -0.76218 -0.76293 0.00076 220 -0.74826 -0.74806 -0.00020 222 -0.71266 -0.71278 0.00012 224 -0.72586 -0.72567 -0.00019 226 -0.74068 -0.74082 0.00014 228 -0.74766 -0.74720 -0.00046 230 -0.73444 -0.73474 0.00030 232 -0.72360 -0.72312 -0.00048 234 -0.73048 -0.73067 0.00019 236 -0.74574 -0.74548 -0.00026 238 -0.74429 -0.74417 -0.00012 240 -0.72872 -0.72880 0.00008 242 -0.72406 -0.72364 -0.00042 244 -0.73654 -0.73683 0.00029 246 -0.74806 -0.74755 -0.00051 248 -0.73864 -0.73888 0.00023 250 -0.72482 -0.72450 -0.00031 252 -0.72717 -0.72712 -0.00005 254 -0.74258 -0.74260 0.00001 256 -0.74687 -0.74650 -0.00037 258 -0.73240 -0.73267 0.00027 260 -0.74673 -0.74715 0.00042 262 -0.73664 -0.73677 0.00012 264 -0.72206 -0.72200 -0.00006 266 -0.72622 -0.72617 -0.00005 268 -0.74240 -0.74269 0.00028 270 -0.74511 -0.74548 0.00037 272 -0.73015 -0.73014 -0.00001 274 -0.72094 -0.72088 -0.00005 276 -0.73229 -0.73232 0.00003 278 -0.74600 -0.74640 0.00040 280 -0.74066 -0.74089 0.00023 282 -0.72455 -0.72449 -0.00006 284 -0.72315 -0.72309 -0.00006 286 -0.73872 -0.73890 0.00018 288 -0.74655 -0.74696 0.00042 290 -0.73448 -0.73455 0.00007 292 -0.72132 -0.72126 -0.00006 294 -0.72810 -0.72807 -0.00003 296 -0.74390 -0.74423 0.00033 298 -0.74339 -0.74312 -0.00028 300 -0.72283 -0.72253 -0.00030 302 -0.71324 -0.71385 0.00061 304 -0.73144 -0.73079 -0.00065 306 -0.74658 -0.74659 0.00001 308 -0.73694 -0.73632 -0.00061 310 -0.71588 -0.71619 0.00031 312 -0.71787 -0.71797 0.00011 314 -0.73939 -0.73886 -0.00052 316 -0.74593 -0.74588 -0.00005 318 -0.72853 -0.72795 -0.00059 320 -0.71269 -0.71337 0.00068 322 -0.72564 -0.72517 -0.00047 324 -0.74486 -0.74471 -0.00016 326 -0.74155 -0.74115 -0.00041 328 -0.72021 -0.72011 -0.00011 330 -0.71432 -0.71480 0.00049 332 -0.73426 -0.73361 -0.00066 334 -0.73204 -0.73193 -0.00010 336 -0.72736 -0.72737 0.00002 338 -0.72043 -0.72089 0.00046 340 -0.72242 -0.72272 0.00030 342 -0.73005 -0.72997 -0.00007 344 -0.73130 -0.73120 -0.00010 346 -0.72429 -0.72447 0.00017 348 -0.71990 -0.72040 0.00051 350 -0.72531 -0.72542 0.00011 352 -0.73170 -0.73160 -0.00010 354 -0.72924 -0.72919 -0.00005 356 -0.72163 -0.72199 0.00036 358 -0.72096 -0.72137 0.00042 360 -0.72833 -0.72831 -0.00002 362 -0.73195 -0.73185 -0.00010 364 -0.72634 -0.72640 0.00006 366 -0.72008 -0.72057 0.00049 368 -0.72332 -0.72356 0.00024 370 -0.73074 -0.73065 -0.00009 372 -0.72499 -0.72487 -0.00012 374 -0.72460 -0.72451 -0.00010 376 -0.72444 -0.72435 -0.00008 378 -0.72476 -0.72465 -0.00011 380 -0.72506 -0.72493 -0.00012 382 -0.72486 -0.72475 -0.00011 384 -0.72448 -0.72439 -0.00009 386 -0.72451 -0.72442 -0.00009 388 -0.72491 -0.72480 -0.00011 390 -0.72504 -0.72492 -0.00012 392 -0.72470 -0.72460 -0.00010 394 -0.72443 -0.72434 -0.00008 396 -0.72465 -0.72455 -0.00010 398 -0.72502 -0.72490 -0.00012 400 -0.72495 -0.72484 -0.00012 402 -0.72456 -0.72446 -0.00009 404 -0.72445 -0.72437 -0.00009 406 -0.72481 -0.72470 -0.00011 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.33598E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.33598E-03 0.97883E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71591 -0.71647 0.00055 4 -0.71524 -0.71605 0.00081 6 -0.71495 -0.71587 0.00092 8 -0.71551 -0.71621 0.00071 10 -0.71603 -0.71654 0.00051 12 -0.71569 -0.71633 0.00064 14 -0.71503 -0.71592 0.00089 16 -0.71508 -0.71595 0.00087 18 -0.71577 -0.71638 0.00061 20 -0.71601 -0.71652 0.00052 22 -0.71541 -0.71616 0.00074 24 -0.71493 -0.71586 0.00093 26 -0.71532 -0.71610 0.00078 28 -0.71597 -0.71650 0.00053 30 -0.71585 -0.71643 0.00058 32 -0.71516 -0.71600 0.00084 34 -0.71498 -0.71589 0.00091 36 -0.71560 -0.71627 0.00067 38 -0.76207 -0.75884 -0.00323 40 -0.75447 -0.75304 -0.00143 42 -0.74298 -0.74480 0.00182 44 -0.74631 -0.74712 0.00082 46 -0.75885 -0.75635 -0.00250 48 -0.76087 -0.75791 -0.00297 50 -0.74942 -0.74934 -0.00008 52 -0.74207 -0.74417 0.00210 54 -0.75110 -0.75056 -0.00054 56 -0.76153 -0.75842 -0.00311 58 -0.75754 -0.75534 -0.00219 60 -0.74498 -0.74619 0.00121 62 -0.74385 -0.74541 0.00155 64 -0.75606 -0.75423 -0.00183 66 -0.76193 -0.75873 -0.00320 68 -0.75280 -0.75180 -0.00100 70 -0.74237 -0.74438 0.00201 72 -0.74780 -0.74819 0.00038 74 -0.75997 -0.75721 -0.00276 76 -0.81583 -0.81485 -0.00098 78 -0.78080 -0.78101 0.00020 80 -0.76315 -0.76675 0.00359 82 -0.79584 -0.79458 -0.00126 84 -0.82105 -0.82057 -0.00048 86 -0.80514 -0.80369 -0.00145 88 -0.76812 -0.77058 0.00247 90 -0.77180 -0.77352 0.00172 92 -0.80922 -0.80786 -0.00136 94 -0.81999 -0.81939 -0.00059 96 -0.79084 -0.78991 -0.00092 98 -0.76211 -0.76596 0.00385 100 -0.78577 -0.78534 -0.00043 102 -0.81824 -0.81747 -0.00077 104 -0.81281 -0.81162 -0.00119 106 -0.77609 -0.77703 0.00094 108 -0.76519 -0.76830 0.00312 110 -0.80064 -0.79922 -0.00143 112 -0.84790 -0.85270 0.00480 114 -0.81673 -0.81491 -0.00182 116 -0.76009 -0.76120 0.00111 118 -0.77818 -0.77636 -0.00182 120 -0.83509 -0.83646 0.00137 122 -0.84320 -0.84662 0.00343 124 -0.79370 -0.79081 -0.00289 126 -0.75485 -0.75712 0.00228 128 -0.80163 -0.79875 -0.00289 130 -0.84580 -0.84997 0.00417 132 -0.82971 -0.82993 0.00022 134 -0.77115 -0.77026 -0.00089 136 -0.76502 -0.76516 0.00014 138 -0.82356 -0.82268 -0.00088 140 -0.84737 -0.85202 0.00464 142 -0.80937 -0.80686 -0.00251 144 -0.75663 -0.75850 0.00186 146 -0.78579 -0.78327 -0.00252 148 -0.83961 -0.84208 0.00247 150 -0.82097 -0.82092 -0.00005 152 -0.75858 -0.75510 -0.00348 154 -0.72525 -0.72737 0.00212 156 -0.78588 -0.78150 -0.00438 158 -0.82995 -0.83204 0.00209 160 -0.80235 -0.79921 -0.00314 162 -0.73476 -0.73483 0.00006 164 -0.74176 -0.74054 -0.00122 166 -0.80949 -0.80732 -0.00217 168 -0.82813 -0.82975 0.00162 170 -0.77690 -0.77242 -0.00448 172 -0.72324 -0.72583 0.00259 174 -0.76771 -0.76353 -0.00418 176 -0.82512 -0.82601 0.00089 178 -0.81573 -0.81463 -0.00110 180 -0.74982 -0.74736 -0.00246 182 -0.72916 -0.73039 0.00123 184 -0.79443 -0.79052 -0.00391 186 -0.80962 -0.81254 0.00293 188 -0.77277 -0.77134 -0.00143 190 -0.70867 -0.71278 0.00411 192 -0.72853 -0.72930 0.00077 194 -0.79441 -0.79483 0.00042 196 -0.80403 -0.80592 0.00189 198 -0.74607 -0.74506 -0.00101 200 -0.70305 -0.70833 0.00528 202 -0.75519 -0.75371 -0.00148 204 -0.80712 -0.80956 0.00244 206 -0.78805 -0.78771 -0.00033 208 -0.72073 -0.72266 0.00192 210 -0.71401 -0.71709 0.00308 212 -0.78078 -0.77981 -0.00098 214 -0.80899 -0.81179 0.00280 216 -0.76417 -0.76256 -0.00161 218 -0.70495 -0.70983 0.00487 220 -0.73708 -0.73684 -0.00024 222 -0.79977 -0.80096 0.00119 224 -0.82097 -0.82092 -0.00005 226 -0.75858 -0.75510 -0.00348 228 -0.72525 -0.72737 0.00212 230 -0.78588 -0.78150 -0.00438 232 -0.82995 -0.83204 0.00209 234 -0.80235 -0.79921 -0.00314 236 -0.73476 -0.73483 0.00006 238 -0.74176 -0.74054 -0.00122 240 -0.80949 -0.80732 -0.00217 242 -0.82813 -0.82975 0.00162 244 -0.77690 -0.77242 -0.00448 246 -0.72324 -0.72583 0.00259 248 -0.76771 -0.76353 -0.00418 250 -0.82512 -0.82601 0.00089 252 -0.81573 -0.81463 -0.00110 254 -0.74982 -0.74736 -0.00246 256 -0.72916 -0.73039 0.00123 258 -0.79443 -0.79052 -0.00391 260 -0.84790 -0.85270 0.00480 262 -0.81673 -0.81491 -0.00182 264 -0.76009 -0.76120 0.00111 266 -0.77818 -0.77636 -0.00182 268 -0.83509 -0.83646 0.00137 270 -0.84320 -0.84662 0.00343 272 -0.79370 -0.79081 -0.00289 274 -0.75485 -0.75712 0.00228 276 -0.80163 -0.79875 -0.00289 278 -0.84580 -0.84997 0.00417 280 -0.82971 -0.82993 0.00022 282 -0.77115 -0.77026 -0.00089 284 -0.76502 -0.76516 0.00014 286 -0.82356 -0.82268 -0.00088 288 -0.84737 -0.85202 0.00464 290 -0.80937 -0.80686 -0.00251 292 -0.75663 -0.75850 0.00186 294 -0.78579 -0.78327 -0.00252 296 -0.83961 -0.84208 0.00247 298 -0.81583 -0.81485 -0.00098 300 -0.78080 -0.78101 0.00020 302 -0.76315 -0.76675 0.00359 304 -0.79584 -0.79458 -0.00126 306 -0.82105 -0.82057 -0.00048 308 -0.80514 -0.80369 -0.00145 310 -0.76812 -0.77058 0.00247 312 -0.77180 -0.77352 0.00172 314 -0.80922 -0.80786 -0.00136 316 -0.81999 -0.81939 -0.00059 318 -0.79084 -0.78991 -0.00092 320 -0.76211 -0.76596 0.00385 322 -0.78577 -0.78534 -0.00043 324 -0.81824 -0.81747 -0.00077 326 -0.81281 -0.81162 -0.00119 328 -0.77609 -0.77703 0.00094 330 -0.76519 -0.76830 0.00312 332 -0.80064 -0.79922 -0.00143 334 -0.76207 -0.75884 -0.00323 336 -0.75447 -0.75304 -0.00143 338 -0.74298 -0.74480 0.00182 340 -0.74631 -0.74712 0.00082 342 -0.75885 -0.75635 -0.00250 344 -0.76087 -0.75791 -0.00297 346 -0.74942 -0.74934 -0.00008 348 -0.74207 -0.74417 0.00210 350 -0.75110 -0.75056 -0.00054 352 -0.76153 -0.75842 -0.00311 354 -0.75754 -0.75534 -0.00219 356 -0.74498 -0.74619 0.00121 358 -0.74385 -0.74541 0.00155 360 -0.75606 -0.75423 -0.00183 362 -0.76193 -0.75873 -0.00320 364 -0.75280 -0.75180 -0.00100 366 -0.74237 -0.74438 0.00201 368 -0.74780 -0.74819 0.00038 370 -0.75997 -0.75721 -0.00276 372 -0.71591 -0.71647 0.00055 374 -0.71524 -0.71605 0.00081 376 -0.71495 -0.71587 0.00092 378 -0.71551 -0.71621 0.00071 380 -0.71603 -0.71654 0.00051 382 -0.71569 -0.71633 0.00064 384 -0.71503 -0.71592 0.00089 386 -0.71508 -0.71595 0.00087 388 -0.71577 -0.71638 0.00061 390 -0.71601 -0.71652 0.00052 392 -0.71541 -0.71616 0.00074 394 -0.71493 -0.71586 0.00093 396 -0.71532 -0.71610 0.00078 398 -0.71597 -0.71650 0.00053 400 -0.71585 -0.71643 0.00058 402 -0.71516 -0.71600 0.00084 404 -0.71498 -0.71589 0.00091 406 -0.71560 -0.71627 0.00067 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.23081E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.460 and MAX DIFF: 0.23081E-02 0.52801E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.68599 -0.68586 -0.00014 4 -0.68590 -0.68578 -0.00011 6 -0.68586 -0.68575 -0.00010 8 -0.68594 -0.68581 -0.00012 10 -0.68601 -0.68587 -0.00014 12 -0.68596 -0.68583 -0.00013 14 -0.68587 -0.68576 -0.00011 16 -0.68588 -0.68577 -0.00011 18 -0.68597 -0.68584 -0.00013 20 -0.68601 -0.68587 -0.00014 22 -0.68592 -0.68580 -0.00012 24 -0.68586 -0.68575 -0.00010 26 -0.68591 -0.68579 -0.00012 28 -0.68600 -0.68586 -0.00014 30 -0.68598 -0.68585 -0.00014 32 -0.68589 -0.68577 -0.00011 34 -0.68586 -0.68576 -0.00011 36 -0.68595 -0.68582 -0.00013 38 -0.70904 -0.70893 -0.00011 40 -0.70796 -0.70805 0.00009 42 -0.70643 -0.70679 0.00036 44 -0.70686 -0.70715 0.00029 46 -0.70858 -0.70855 -0.00002 48 -0.70887 -0.70879 -0.00008 50 -0.70727 -0.70748 0.00021 52 -0.70631 -0.70669 0.00039 54 -0.70750 -0.70767 0.00017 56 -0.70897 -0.70887 -0.00010 58 -0.70839 -0.70840 0.00001 60 -0.70668 -0.70700 0.00032 62 -0.70654 -0.70688 0.00034 64 -0.70818 -0.70823 0.00005 66 -0.70902 -0.70892 -0.00011 68 -0.70773 -0.70786 0.00013 70 -0.70635 -0.70673 0.00038 72 -0.70706 -0.70731 0.00025 74 -0.70874 -0.70868 -0.00005 76 -0.73421 -0.73391 -0.00029 78 -0.73009 -0.73012 0.00003 80 -0.72838 -0.72852 0.00015 82 -0.73174 -0.73164 -0.00009 84 -0.73491 -0.73455 -0.00035 86 -0.73284 -0.73266 -0.00018 88 -0.72884 -0.72895 0.00012 90 -0.72919 -0.72928 0.00009 92 -0.73335 -0.73313 -0.00022 94 -0.73476 -0.73442 -0.00034 96 -0.73117 -0.73112 -0.00005 98 -0.72828 -0.72844 0.00016 100 -0.73062 -0.73061 -0.00001 102 -0.73453 -0.73421 -0.00032 104 -0.73381 -0.73355 -0.00026 106 -0.72961 -0.72968 0.00006 108 -0.72856 -0.72870 0.00014 110 -0.73230 -0.73216 -0.00014 112 -0.74915 -0.74927 0.00011 114 -0.74781 -0.74791 0.00010 116 -0.74616 -0.74599 -0.00018 118 -0.74660 -0.74653 -0.00007 120 -0.74856 -0.74868 0.00013 122 -0.74893 -0.74905 0.00012 124 -0.74703 -0.74705 0.00001 126 -0.74605 -0.74584 -0.00021 128 -0.74728 -0.74733 0.00005 130 -0.74905 -0.74917 0.00012 132 -0.74833 -0.74845 0.00012 134 -0.74642 -0.74631 -0.00011 136 -0.74627 -0.74613 -0.00015 138 -0.74807 -0.74819 0.00012 140 -0.74913 -0.74924 0.00011 142 -0.74754 -0.74762 0.00008 144 -0.74609 -0.74589 -0.00020 146 -0.74680 -0.74678 -0.00003 148 -0.74876 -0.74888 0.00013 150 -0.75248 -0.75257 0.00009 152 -0.75769 -0.75780 0.00011 154 -0.76014 -0.76001 -0.00013 156 -0.75550 -0.75570 0.00020 158 -0.75169 -0.75168 0.00000 160 -0.75410 -0.75429 0.00019 162 -0.75947 -0.75941 -0.00005 164 -0.75896 -0.75896 0.00000 166 -0.75348 -0.75365 0.00016 168 -0.75185 -0.75187 0.00002 170 -0.75624 -0.75642 0.00019 172 -0.76028 -0.76013 -0.00015 174 -0.75698 -0.75713 0.00015 176 -0.75211 -0.75216 0.00005 178 -0.75294 -0.75307 0.00013 180 -0.75836 -0.75842 0.00006 182 -0.75987 -0.75977 -0.00010 184 -0.75478 -0.75499 0.00021 186 -0.75099 -0.75054 -0.00045 188 -0.75679 -0.75683 0.00004 190 -0.76581 -0.76577 -0.00004 192 -0.76318 -0.76325 0.00007 194 -0.75343 -0.75324 -0.00018 196 -0.75189 -0.75155 -0.00034 198 -0.76073 -0.76084 0.00011 200 -0.76652 -0.76645 -0.00007 202 -0.75942 -0.75952 0.00010 204 -0.75139 -0.75099 -0.00040 206 -0.75443 -0.75433 -0.00010 208 -0.76423 -0.76426 0.00003 210 -0.76511 -0.76511 0.00000 212 -0.75556 -0.75554 -0.00003 214 -0.75109 -0.75065 -0.00044 216 -0.75809 -0.75817 0.00008 218 -0.76628 -0.76622 -0.00006 220 -0.76200 -0.76210 0.00009 222 -0.75257 -0.75231 -0.00027 224 -0.75248 -0.75257 0.00009 226 -0.75769 -0.75780 0.00011 228 -0.76014 -0.76001 -0.00013 230 -0.75550 -0.75570 0.00020 232 -0.75169 -0.75168 0.00000 234 -0.75410 -0.75429 0.00019 236 -0.75947 -0.75941 -0.00005 238 -0.75896 -0.75896 0.00000 240 -0.75348 -0.75365 0.00016 242 -0.75185 -0.75187 0.00002 244 -0.75624 -0.75642 0.00019 246 -0.76028 -0.76013 -0.00015 248 -0.75698 -0.75713 0.00015 250 -0.75211 -0.75216 0.00005 252 -0.75294 -0.75307 0.00013 254 -0.75836 -0.75842 0.00006 256 -0.75987 -0.75977 -0.00010 258 -0.75478 -0.75499 0.00021 260 -0.74915 -0.74927 0.00011 262 -0.74781 -0.74791 0.00010 264 -0.74616 -0.74599 -0.00018 266 -0.74660 -0.74653 -0.00007 268 -0.74856 -0.74868 0.00013 270 -0.74893 -0.74905 0.00012 272 -0.74703 -0.74705 0.00001 274 -0.74605 -0.74584 -0.00021 276 -0.74728 -0.74733 0.00005 278 -0.74905 -0.74917 0.00012 280 -0.74833 -0.74845 0.00012 282 -0.74642 -0.74631 -0.00011 284 -0.74627 -0.74613 -0.00015 286 -0.74807 -0.74819 0.00012 288 -0.74913 -0.74924 0.00011 290 -0.74754 -0.74762 0.00008 292 -0.74609 -0.74589 -0.00020 294 -0.74680 -0.74678 -0.00003 296 -0.74876 -0.74888 0.00013 298 -0.73421 -0.73391 -0.00029 300 -0.73009 -0.73012 0.00003 302 -0.72838 -0.72852 0.00015 304 -0.73174 -0.73164 -0.00009 306 -0.73491 -0.73455 -0.00035 308 -0.73284 -0.73266 -0.00018 310 -0.72884 -0.72895 0.00012 312 -0.72919 -0.72928 0.00009 314 -0.73335 -0.73313 -0.00022 316 -0.73476 -0.73442 -0.00034 318 -0.73117 -0.73112 -0.00005 320 -0.72828 -0.72844 0.00016 322 -0.73062 -0.73061 -0.00001 324 -0.73453 -0.73421 -0.00032 326 -0.73381 -0.73355 -0.00026 328 -0.72961 -0.72968 0.00006 330 -0.72856 -0.72870 0.00014 332 -0.73230 -0.73216 -0.00014 334 -0.70904 -0.70893 -0.00011 336 -0.70796 -0.70805 0.00009 338 -0.70643 -0.70679 0.00036 340 -0.70686 -0.70715 0.00029 342 -0.70858 -0.70855 -0.00002 344 -0.70887 -0.70879 -0.00008 346 -0.70727 -0.70748 0.00021 348 -0.70631 -0.70669 0.00039 350 -0.70750 -0.70767 0.00017 352 -0.70897 -0.70887 -0.00010 354 -0.70839 -0.70840 0.00001 356 -0.70668 -0.70700 0.00032 358 -0.70654 -0.70688 0.00034 360 -0.70818 -0.70823 0.00005 362 -0.70902 -0.70892 -0.00011 364 -0.70773 -0.70786 0.00013 366 -0.70635 -0.70673 0.00038 368 -0.70706 -0.70731 0.00025 370 -0.70874 -0.70868 -0.00005 372 -0.68599 -0.68586 -0.00014 374 -0.68590 -0.68578 -0.00011 376 -0.68586 -0.68575 -0.00010 378 -0.68594 -0.68581 -0.00012 380 -0.68601 -0.68587 -0.00014 382 -0.68596 -0.68583 -0.00013 384 -0.68587 -0.68576 -0.00011 386 -0.68588 -0.68577 -0.00011 388 -0.68597 -0.68584 -0.00013 390 -0.68601 -0.68587 -0.00014 392 -0.68592 -0.68580 -0.00012 394 -0.68586 -0.68575 -0.00010 396 -0.68591 -0.68579 -0.00012 398 -0.68600 -0.68586 -0.00014 400 -0.68598 -0.68585 -0.00014 402 -0.68589 -0.68577 -0.00011 404 -0.68586 -0.68576 -0.00011 406 -0.68595 -0.68582 -0.00013 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.16788E-03 ATOM 3 LARGEST SIGMA AT R(781)= 2.180 and MAX DIFF: 0.16788E-03 0.45309E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.75926 -0.75887 -0.00039 4 -0.75893 -0.75865 -0.00028 6 -0.75846 -0.75836 -0.00010 8 -0.75809 -0.75815 0.00006 10 -0.75793 -0.75806 0.00014 12 -0.75802 -0.75811 0.00009 14 -0.75835 -0.75830 -0.00005 16 -0.75882 -0.75858 -0.00024 18 -0.75921 -0.75883 -0.00037 20 -0.75930 -0.75890 -0.00040 22 -0.75904 -0.75872 -0.00031 24 -0.75858 -0.75843 -0.00015 26 -0.75816 -0.75819 0.00003 28 -0.75794 -0.75807 0.00013 30 -0.75798 -0.75809 0.00011 32 -0.75825 -0.75824 -0.00001 34 -0.75870 -0.75851 -0.00019 36 -0.75913 -0.75878 -0.00035 38 -0.76200 -0.76160 -0.00040 40 -0.76061 -0.76035 -0.00027 42 -0.75764 -0.75769 0.00005 44 -0.75523 -0.75562 0.00038 46 -0.75425 -0.75482 0.00058 48 -0.75417 -0.75476 0.00060 50 -0.75486 -0.75531 0.00045 52 -0.75692 -0.75706 0.00014 54 -0.75993 -0.75973 -0.00020 56 -0.76191 -0.76152 -0.00039 58 -0.76119 -0.76087 -0.00032 60 -0.75841 -0.75837 -0.00004 62 -0.75570 -0.75601 0.00031 64 -0.75438 -0.75492 0.00055 66 -0.75413 -0.75473 0.00061 68 -0.75458 -0.75508 0.00050 70 -0.75627 -0.75649 0.00022 72 -0.75918 -0.75906 -0.00012 74 -0.76163 -0.76127 -0.00037 76 -0.76213 -0.76208 -0.00005 78 -0.75525 -0.75535 0.00010 80 -0.74702 -0.74707 0.00006 82 -0.74211 -0.74197 -0.00014 84 -0.74080 -0.74043 -0.00037 86 -0.74152 -0.74131 -0.00021 88 -0.74539 -0.74541 0.00002 90 -0.75308 -0.75318 0.00010 92 -0.76089 -0.76088 -0.00001 94 -0.76291 -0.76283 -0.00008 96 -0.75735 -0.75742 0.00007 98 -0.74888 -0.74896 0.00008 100 -0.74293 -0.74286 -0.00007 102 -0.74091 -0.74057 -0.00034 104 -0.74113 -0.74085 -0.00028 106 -0.74402 -0.74400 -0.00002 108 -0.75093 -0.75102 0.00010 110 -0.75926 -0.75930 0.00004 112 -0.76209 -0.76224 0.00016 114 -0.75627 -0.75648 0.00021 116 -0.74196 -0.74198 0.00002 118 -0.72594 -0.72590 -0.00004 120 -0.71584 -0.71550 -0.00034 122 -0.71474 -0.71428 -0.00045 124 -0.72262 -0.72256 -0.00006 126 -0.73781 -0.73778 -0.00003 128 -0.75325 -0.75345 0.00019 130 -0.76170 -0.76187 0.00017 132 -0.75873 -0.75894 0.00021 134 -0.74599 -0.74608 0.00008 136 -0.72967 -0.72962 -0.00004 138 -0.71752 -0.71731 -0.00022 140 -0.71419 -0.71367 -0.00052 142 -0.71979 -0.71967 -0.00012 144 -0.73367 -0.73362 -0.00005 146 -0.74980 -0.74994 0.00014 148 -0.76057 -0.76076 0.00019 150 -0.76742 -0.76735 -0.00007 152 -0.75333 -0.75316 -0.00016 154 -0.72653 -0.72635 -0.00018 156 -0.69697 -0.69766 0.00069 158 -0.68327 -0.68332 0.00006 160 -0.69154 -0.69217 0.00062 162 -0.71866 -0.71872 0.00006 164 -0.74767 -0.74742 -0.00025 166 -0.76521 -0.76516 -0.00005 168 -0.76875 -0.76864 -0.00010 170 -0.75815 -0.75807 -0.00009 172 -0.73414 -0.73383 -0.00030 174 -0.70351 -0.70409 0.00059 176 -0.68465 -0.68485 0.00020 178 -0.68741 -0.68784 0.00043 180 -0.71086 -0.71120 0.00034 182 -0.74124 -0.74092 -0.00032 184 -0.76212 -0.76207 -0.00005 186 -0.79563 -0.79535 -0.00028 188 -0.78411 -0.78427 0.00017 190 -0.75137 -0.75106 -0.00032 192 -0.70448 -0.70450 0.00002 194 -0.66774 -0.66777 0.00003 196 -0.66326 -0.66306 -0.00021 198 -0.69304 -0.69334 0.00030 200 -0.74043 -0.73995 -0.00048 202 -0.77777 -0.77796 0.00019 204 -0.79490 -0.79467 -0.00023 206 -0.78910 -0.78915 0.00005 208 -0.76133 -0.76123 -0.00009 210 -0.71657 -0.71628 -0.00029 212 -0.67431 -0.67459 0.00028 214 -0.66098 -0.66065 -0.00033 216 -0.68283 -0.68323 0.00040 218 -0.72872 -0.72824 -0.00048 220 -0.77016 -0.77025 0.00010 222 -0.79271 -0.79261 -0.00011 224 -0.82595 -0.82597 0.00002 226 -0.79021 -0.79079 0.00058 228 -0.73317 -0.73307 -0.00010 230 -0.67810 -0.67803 -0.00007 232 -0.65264 -0.65214 -0.00050 234 -0.66816 -0.66801 -0.00015 236 -0.71808 -0.71791 -0.00017 238 -0.77718 -0.77766 0.00048 240 -0.82000 -0.82022 0.00022 242 -0.82959 -0.82946 -0.00013 244 -0.80188 -0.80243 0.00056 246 -0.74831 -0.74838 0.00007 248 -0.69003 -0.68995 -0.00008 250 -0.65528 -0.65486 -0.00042 252 -0.66049 -0.66020 -0.00029 254 -0.70353 -0.70338 -0.00014 256 -0.76310 -0.76339 0.00029 258 -0.81190 -0.81232 0.00042 260 -0.84773 -0.84757 -0.00016 262 -0.82564 -0.82550 -0.00013 264 -0.77054 -0.77067 0.00013 266 -0.71023 -0.71008 -0.00015 268 -0.67004 -0.67019 0.00015 270 -0.66522 -0.66545 0.00023 272 -0.69750 -0.69736 -0.00015 274 -0.75480 -0.75489 0.00009 276 -0.81403 -0.81397 -0.00007 278 -0.84630 -0.84613 -0.00016 280 -0.83507 -0.83491 -0.00017 282 -0.78600 -0.78610 0.00010 284 -0.72425 -0.72416 -0.00009 286 -0.67716 -0.67719 0.00004 288 -0.66278 -0.66306 0.00028 290 -0.68639 -0.68631 -0.00007 292 -0.73923 -0.73923 0.00000 294 -0.80066 -0.80068 0.00002 296 -0.84203 -0.84186 -0.00017 298 -0.83462 -0.83442 -0.00021 300 -0.80248 -0.80219 -0.00029 302 -0.75564 -0.75546 -0.00018 304 -0.71626 -0.71653 0.00027 306 -0.69889 -0.69980 0.00092 308 -0.70947 -0.70994 0.00047 310 -0.74438 -0.74425 -0.00013 312 -0.79122 -0.79095 -0.00026 314 -0.82917 -0.82892 -0.00025 316 -0.83797 -0.83780 -0.00017 318 -0.81281 -0.81250 -0.00030 320 -0.76742 -0.76722 -0.00021 322 -0.72447 -0.72455 0.00009 324 -0.70068 -0.70151 0.00083 326 -0.70424 -0.70491 0.00067 328 -0.73391 -0.73386 -0.00005 330 -0.77940 -0.77917 -0.00023 332 -0.82181 -0.82152 -0.00029 334 -0.82545 -0.82633 0.00088 336 -0.81746 -0.81806 0.00060 338 -0.79767 -0.79767 0.00000 340 -0.77581 -0.77528 -0.00053 342 -0.76128 -0.76055 -0.00072 344 -0.75953 -0.75880 -0.00073 346 -0.77120 -0.77059 -0.00061 348 -0.79198 -0.79183 -0.00016 350 -0.81328 -0.81375 0.00047 352 -0.82493 -0.82579 0.00086 354 -0.82086 -0.82158 0.00072 356 -0.80323 -0.80339 0.00016 358 -0.78090 -0.78048 -0.00042 360 -0.76384 -0.76314 -0.00070 362 -0.75865 -0.75791 -0.00074 364 -0.76718 -0.76651 -0.00066 366 -0.78634 -0.78604 -0.00030 368 -0.80849 -0.80881 0.00032 370 -0.82338 -0.82419 0.00081 372 -0.82360 -0.82425 0.00065 374 -0.82086 -0.82124 0.00039 376 -0.81664 -0.81662 -0.00002 378 -0.81284 -0.81246 -0.00038 380 -0.81111 -0.81056 -0.00054 382 -0.81217 -0.81172 -0.00044 384 -0.81557 -0.81545 -0.00012 386 -0.81987 -0.82016 0.00029 388 -0.82314 -0.82375 0.00061 390 -0.82388 -0.82456 0.00068 392 -0.82175 -0.82222 0.00047 394 -0.81773 -0.81782 0.00009 396 -0.81365 -0.81335 -0.00030 398 -0.81129 -0.81076 -0.00053 400 -0.81164 -0.81115 -0.00049 402 -0.81457 -0.81435 -0.00021 404 -0.81882 -0.81901 0.00019 406 -0.82252 -0.82306 0.00055 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.31505E-03 ATOM 4 LARGEST SIGMA AT R(781)= 2.180 and MAX DIFF: 0.31505E-03 0.91554E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.77119E+00 0.00000E+00 -0.77119E+00 0.00000E+00 0 0 1 -0.25498E-01 0.19741E-16 -0.25498E-01 0.19741E-16 0 0 2 -0.16522E-01 -0.15075E-16 -0.16522E-01 -0.15075E-16 0 0 3 -0.24221E-01 -0.17000E-17 -0.24221E-01 -0.17000E-17 0 0 4 -0.32684E-02 0.95849E-17 -0.32684E-02 0.95849E-17 0 0 5 -0.15661E-02 0.26602E-17 -0.15661E-02 0.26602E-17 0 0 6 0.40183E-02 0.16504E-17 0.40183E-02 0.16504E-17 0 0 7 0.16311E-02 0.13132E-16 0.16311E-02 0.13132E-16 0 0 8 -0.92101E-03 0.14196E-16 -0.92101E-03 0.14196E-16 0 0 9 0.78490E-04 0.45808E-17 0.78490E-04 0.45808E-17 0 0 10 -0.77331E-04 -0.13503E-17 -0.77331E-04 -0.13503E-17 0 0 11 0.12605E-03 -0.97576E-17 0.12605E-03 -0.97576E-17 0 0 12 0.58527E-04 0.57665E-17 0.58527E-04 0.57665E-17 0 0 13 0.15674E-03 -0.66753E-17 0.15674E-03 -0.66753E-17 0 0 14 -0.62593E-04 -0.59346E-17 -0.62593E-04 -0.59346E-17 0 0 15 0.38325E-04 -0.19450E-16 0.38325E-04 -0.19450E-16 0 0 16 -0.50919E-04 0.14719E-16 -0.50919E-04 0.14719E-16 0 0 17 0.69722E-05 0.13282E-16 0.69722E-05 0.13282E-16 0 0 18 0.74336E-05 -0.12641E-16 0.74336E-05 -0.12641E-16 0 0 19 -0.55784E-04 -0.14410E-16 -0.55784E-04 -0.14410E-16 0 0 20 0.63438E-05 0.20882E-16 0.63438E-05 0.20882E-16 0 0 21 0.13542E-04 0.10209E-17 0.13542E-04 0.10209E-17 0 0 22 -0.17476E-04 0.37943E-17 -0.17476E-04 0.37943E-17 0 0 23 -0.79507E-05 -0.99895E-17 -0.79507E-05 -0.99895E-17 0 0 24 0.75026E-05 -0.77677E-17 0.75026E-05 -0.77677E-17 0 0 25 -0.12152E-05 -0.90525E-17 -0.12152E-05 -0.90525E-17 0 0 26 -0.46242E-05 0.15373E-16 -0.46242E-05 0.15373E-16 0 0 27 0.13119E-05 -0.14520E-17 0.13119E-05 -0.14520E-17 0 0 28 -0.22884E-05 -0.12868E-16 -0.22884E-05 -0.12868E-16 0 0 29 -0.43635E-05 0.96955E-18 -0.43635E-05 0.96955E-18 0 0 30 0.27011E-05 -0.77750E-17 0.27011E-05 -0.77750E-17 0 0 31 -0.10951E-05 0.22597E-17 -0.10951E-05 0.22597E-17 0 0 32 -0.38828E-05 0.43063E-17 -0.38828E-05 0.43063E-17 0 0 33 0.67909E-06 -0.17652E-16 0.67909E-06 -0.17652E-16 0 0 34 0.69890E-06 0.36065E-17 0.69890E-06 0.36065E-17 0 0 35 -0.18928E-05 0.21647E-17 -0.18928E-05 0.21647E-17 0 0 36 -0.27697E-06 0.10700E-16 -0.27697E-06 0.10700E-16 0 0 37 0.32200E-06 0.15959E-16 0.32200E-06 0.15959E-16 0 0 38 -0.88520E-06 -0.22949E-16 -0.88520E-06 -0.22949E-16 0 0 39 -0.27654E-06 0.60350E-17 -0.27654E-06 0.60350E-17 0 0 40 0.25749E-06 -0.33788E-16 0.25749E-06 -0.33788E-16 0 0 41 -0.54023E-06 0.66123E-17 -0.54023E-06 0.66123E-17 0 0 42 -0.31913E-06 0.33396E-16 -0.31913E-06 0.33396E-16 0 0 43 0.17707E-06 -0.11175E-16 0.17707E-06 -0.11175E-16 0 0 44 -0.19443E-06 -0.60138E-17 -0.19443E-06 -0.60138E-17 0 0 45 -0.25631E-06 0.56706E-17 -0.25631E-06 0.56706E-17 0 0 46 0.15204E-07 0.66637E-17 0.15204E-07 0.66637E-17 0 0 47 -0.59893E-07 0.15037E-16 -0.59893E-07 0.15037E-16 0 0 48 -0.13873E-06 -0.38447E-16 -0.13873E-06 -0.38447E-16 0 0 49 -0.68049E-07 0.17114E-16 -0.68049E-07 0.17114E-16 0 0 50 -0.44175E-07 -0.42955E-18 -0.44175E-07 -0.42955E-18 0 0 51 -0.68049E-07 -0.16457E-16 -0.68049E-07 -0.16457E-16 0 0 52 -0.13873E-06 0.38542E-16 -0.13873E-06 0.38542E-16 0 0 53 -0.59893E-07 -0.14662E-16 -0.59893E-07 -0.14662E-16 0 0 54 0.15204E-07 -0.66054E-17 0.15204E-07 -0.66054E-17 0 0 55 -0.25631E-06 -0.51716E-17 -0.25631E-06 -0.51716E-17 0 0 56 -0.19443E-06 0.61525E-17 -0.19443E-06 0.61525E-17 0 0 57 0.17707E-06 0.11034E-16 0.17707E-06 0.11034E-16 0 0 58 -0.31913E-06 -0.32172E-16 -0.31913E-06 -0.32172E-16 0 0 59 -0.54023E-06 -0.49716E-17 -0.54023E-06 -0.49716E-17 0 0 60 0.25749E-06 0.33788E-16 0.25749E-06 0.33788E-16 0 0 61 -0.27654E-06 -0.76715E-17 -0.27654E-06 -0.76715E-17 0 0 62 -0.88520E-06 0.23087E-16 -0.88520E-06 0.23087E-16 0 0 63 0.32200E-06 -0.15244E-16 0.32200E-06 -0.15244E-16 0 0 64 -0.27697E-06 -0.10520E-16 -0.27697E-06 -0.10520E-16 0 0 65 -0.18928E-05 -0.47992E-17 -0.18928E-05 -0.47992E-17 0 0 66 0.69890E-06 -0.49874E-17 0.69890E-06 -0.49874E-17 0 0 67 0.67909E-06 0.15392E-16 0.67909E-06 0.15392E-16 0 0 68 -0.38828E-05 -0.43301E-17 -0.38828E-05 -0.43301E-17 0 0 69 -0.10951E-05 -0.29506E-17 -0.10951E-05 -0.29506E-17 0 0 70 0.27011E-05 0.68288E-17 0.27011E-05 0.68288E-17 0 0 71 -0.43635E-05 -0.18844E-17 -0.43635E-05 -0.18844E-17 0 0 72 -0.22884E-05 0.12906E-16 -0.22884E-05 0.12906E-16 0 0 73 0.13119E-05 0.24465E-17 0.13119E-05 0.24465E-17 0 0 74 -0.46242E-05 -0.15877E-16 -0.46242E-05 -0.15877E-16 0 0 75 -0.12152E-05 0.89965E-17 -0.12152E-05 0.89965E-17 0 0 76 0.75026E-05 0.75968E-17 0.75026E-05 0.75968E-17 0 0 77 -0.79507E-05 0.11401E-16 -0.79507E-05 0.11401E-16 0 0 78 -0.17476E-04 -0.27471E-17 -0.17476E-04 -0.27471E-17 0 0 79 0.13542E-04 0.25331E-18 0.13542E-04 0.25331E-18 0 0 80 0.63438E-05 -0.20882E-16 0.63438E-05 -0.20882E-16 0 0 81 -0.55784E-04 0.15686E-16 -0.55784E-04 0.15686E-16 0 0 82 0.74336E-05 0.13084E-16 0.74336E-05 0.13084E-16 0 0 83 0.69722E-05 -0.11852E-16 0.69722E-05 -0.11852E-16 0 0 84 -0.50919E-04 -0.14468E-16 -0.50919E-04 -0.14468E-16 0 0 85 0.38325E-04 0.17391E-16 0.38325E-04 0.17391E-16 0 0 86 -0.62593E-04 0.36039E-17 -0.62593E-04 0.36039E-17 0 0 87 0.15674E-03 0.32537E-17 0.15674E-03 0.32537E-17 0 0 88 0.58527E-04 -0.57721E-17 0.58527E-04 -0.57721E-17 0 0 89 0.12605E-03 0.12059E-16 0.12605E-03 0.12059E-16 0 0 90 -0.77331E-04 0.18295E-17 -0.77331E-04 0.18295E-17 0 0 91 0.78490E-04 -0.46149E-17 0.78490E-04 -0.46149E-17 0 0 92 -0.92101E-03 -0.14301E-16 -0.92101E-03 -0.14301E-16 0 0 93 0.16311E-02 -0.62010E-17 0.16311E-02 -0.62010E-17 0 0 94 0.40183E-02 0.27704E-17 0.40183E-02 0.27704E-17 0 0 95 -0.15661E-02 0.39875E-17 -0.15661E-02 0.39875E-17 0 0 96 -0.32684E-02 -0.99835E-17 -0.32684E-02 -0.99835E-17 0 0 97 -0.24221E-01 -0.46961E-17 -0.24221E-01 -0.46961E-17 0 0 98 -0.16522E-01 0.12856E-16 -0.16522E-01 0.12856E-16 0 0 99 -0.25498E-01 -0.25648E-16 -0.25498E-01 -0.25648E-16 v-mean, v0,u0 (4.956577752936224E-002,-3.362116814162782E-018) (4.027357337197744E-003,-3.362116814162782E-018) (475.478218388504,0.000000000000000E+000) (-4.553842019216450E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Pu1 L= 0 :-10856.699313 54301.575809 SPHERE CHARGE L= 2 : -0.000058 -0.000147 SPHERE CHARGE L= 4 : -0.000001 -0.000015 SPHERE CHARGE L= 4 : 0.000023 -0.000019 SPHERE CHARGE L= 6 : 0.000003 -0.000030 SPHERE CHARGE L= 6 : 0.000378 -0.001595 SPHERE CHARGE TOTAL= -10856.698967 SPHERE= 2 Co1 L= 0 : -584.397072 2055.964864 SPHERE CHARGE L= 2 : 0.000292 0.000276 SPHERE CHARGE L= 4 : 0.000772 0.000656 SPHERE CHARGE L= 4 : 0.001543 0.001312 SPHERE CHARGE L= 6 : 0.000065 0.000096 SPHERE CHARGE L= 6 : 0.000159 0.000230 SPHERE CHARGE TOTAL= -584.394241 SPHERE= 3 Ga1 L= 0 : -815.460456 2891.416105 SPHERE CHARGE L= 2 : 0.000122 -0.000292 SPHERE CHARGE L= 4 : -0.000009 -0.000032 SPHERE CHARGE L= 4 : 0.000023 0.000036 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -815.460315 SPHERE= 4 Ga2 L= 0 : -815.578014 2891.625401 SPHERE CHARGE L= 1 : 0.000091 0.000101 SPHERE CHARGE L= 2 : 0.000136 -0.000028 SPHERE CHARGE L= 2 : 0.000349 -0.001047 SPHERE CHARGE L= 3 : 0.000010 0.000016 SPHERE CHARGE L= 3 : 0.000070 -0.000144 SPHERE CHARGE L= 4 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : 0.000031 0.000042 SPHERE CHARGE L= 4 : 0.000001 0.000000 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000006 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -815.577304 SPHERE= 5 Ga2 L= 0 : -815.578014 2891.625401 SPHERE CHARGE L= 1 : 0.000091 0.000101 SPHERE CHARGE L= 2 : 0.000136 -0.000028 SPHERE CHARGE L= 2 : 0.000349 -0.001047 SPHERE CHARGE L= 3 : 0.000010 0.000016 SPHERE CHARGE L= 3 : 0.000070 -0.000144 SPHERE CHARGE L= 4 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : 0.000031 0.000042 SPHERE CHARGE L= 4 : 0.000001 0.000000 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000006 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -815.577304 SPHERE= 6 Ga2 L= 0 : -815.578014 2891.625401 SPHERE CHARGE L= 1 : 0.000091 0.000101 SPHERE CHARGE L= 2 : 0.000136 -0.000028 SPHERE CHARGE L= 2 : 0.000349 -0.001047 SPHERE CHARGE L= 3 : 0.000010 0.000016 SPHERE CHARGE L= 3 : 0.000070 -0.000144 SPHERE CHARGE L= 4 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : 0.000031 0.000042 SPHERE CHARGE L= 4 : 0.000001 0.000000 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000006 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -815.577304 SPHERE= 7 Ga2 L= 0 : -815.578014 2891.625401 SPHERE CHARGE L= 1 : 0.000091 0.000101 SPHERE CHARGE L= 2 : 0.000136 -0.000028 SPHERE CHARGE L= 2 : 0.000349 -0.001047 SPHERE CHARGE L= 3 : 0.000010 0.000016 SPHERE CHARGE L= 3 : 0.000070 -0.000144 SPHERE CHARGE L= 4 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : 0.000031 0.000042 SPHERE CHARGE L= 4 : 0.000001 0.000000 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000005 0.000006 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -815.577304 PLANE WAVE CONTRIBUTION TOTAL= -0.957460 2. CONSTANT TERMS (H) SPHERE 1 Pu1 = -65.028632 SPHERE 2 Co1 = -6.066684 SPHERE 3 Ga1 = -16.202010 SPHERE 4 Ga2 = -63.421105 -------------------------------------------------------------------------------- TOTAL VALUE = -15670.538632 (H) :DEN : DENSITY INTEGRALS = -31341.07726373 :DEN : DENSITY INTEGRALS = -31341.07726373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.18818 0.30205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -2.09160 -1.18818 -0.90342 v5,v5c,v5x -0.40418 0.30205 -0.70623 :VZERY:v0,v0c,v0x -0.77119 0.00000 -0.77119 v5,v5c,v5x -0.77119 0.00000 -0.77119 :VZERX:v0,v0c,v0x -3.17617 -2.14928 -1.02689 v5,v5c,v5x -1.21167 -0.55747 -0.65421 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 5.8 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 3.3 57. PERCENT TIME XCPOT INTERST : 1.7 29. PERCENT TIME TOTAL ENERGY : 0.2 3. PERCENT TIME REAN0, REAN3 : 0.16 0.01 TIME REANALYSE : 0.2 3. PERCENT