Program PWSCF v.5.0.1 starts on 27Oct2013 at 14:56:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Found symmetry operation: I + ( -0.5000 0.0000 0.0000) This is a supercell, fractional translations are disabled G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1201 1201 349 33619 33619 5195 bravais-lattice index = 4 lattice parameter (alat) = 12.0600 a.u. unit-cell volume = 1519.0517 (a.u.)^3 number of atoms/cell = 56 number of atomic types = 2 number of electrons = 504.00 number of Kohn-Sham states= 302 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 12.060000 celldm(2)= 0.000000 celldm(3)= 1.000000 celldm(4)= 24.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ga read from file: /home/halima/quatumespre/Nouveau dossier/GaN/supercell/Ga.pbe-n-van.UPF MD5 check sum: d1cb327e024b8b5e80bda71357faeeec Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 871 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for N read from file: /home/halima/quatumespre/Nouveau dossier/GaN/supercell/N.pbe-van_ak.UPF MD5 check sum: 06492ba394c55e55f6bb86dc75b1774f Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 729 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00700 N ( 1.00) Starting magnetic structure atomic species magnetization Ga 0.000 N 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ga tau( 2) = ( 0.5000000 0.0000000 0.0000000 ) 3 Ga tau( 3) = ( 0.0000000 0.0000000 0.5000000 ) 4 Ga tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 Ga tau( 5) = ( 0.1666500 0.3333000 0.5000000 ) 6 Ga tau( 6) = ( 0.6666500 0.3333000 0.5000000 ) 7 Ga tau( 7) = ( 0.0000000 0.3333000 0.0000000 ) 8 Ga tau( 8) = ( 0.5000000 0.3333000 0.0000000 ) 9 Ga tau( 9) = ( 0.8333500 0.0000000 0.5000000 ) 10 Ga tau( 10) = ( 0.3333500 0.0000000 0.5000000 ) 11 Ga tau( 11) = ( 0.8333500 0.6667000 0.0000000 ) 12 Ga tau( 12) = ( 0.3333500 0.6667000 0.0000000 ) 13 Ga tau( 13) = ( 0.0000000 0.6667000 0.5000000 ) 14 Ga tau( 14) = ( 0.5000000 0.6667000 0.5000000 ) 15 Ga tau( 15) = ( 0.1666500 0.0000000 0.0000000 ) 16 Ga tau( 16) = ( 0.6666500 0.0000000 0.0000000 ) 17 Ga tau( 17) = ( 0.1666500 0.3333000 0.0000000 ) 18 Ga tau( 18) = ( 0.6666500 0.3333000 0.0000000 ) 19 Ga tau( 19) = ( 0.1666500 0.0000000 0.5000000 ) 20 Ga tau( 20) = ( 0.6666500 0.0000000 0.5000000 ) 21 Ga tau( 21) = ( 0.0000000 0.6667000 0.0000000 ) 22 Ga tau( 22) = ( 0.5000000 0.6667000 0.0000000 ) 23 Ga tau( 23) = ( 0.8333500 0.6667000 0.5000000 ) 24 Ga tau( 24) = ( 0.3333500 0.6667000 0.5000000 ) 25 Ga tau( 25) = ( 0.8333500 0.0000000 0.0000000 ) 26 Ga tau( 26) = ( 0.3333500 0.0000000 0.0000000 ) 27 Ga tau( 27) = ( 0.0000000 0.3333000 0.5000000 ) 28 Ga tau( 28) = ( 0.5000000 0.3333000 0.5000000 ) 29 N tau( 29) = ( 0.0000000 0.0000000 0.3750000 ) 30 N tau( 30) = ( 0.5000000 0.0000000 0.3750000 ) 31 N tau( 31) = ( 0.0000000 0.0000000 0.8750000 ) 32 N tau( 32) = ( 0.5000000 0.0000000 0.8750000 ) 33 N tau( 33) = ( 0.1650000 0.3300000 0.8750000 ) 34 N tau( 34) = ( 0.6650000 0.3300000 0.8750000 ) 35 N tau( 35) = ( 0.0000000 0.3300000 0.3750000 ) 36 N tau( 36) = ( 0.5000000 0.3300000 0.3750000 ) 37 N tau( 37) = ( 0.8350000 0.0000000 0.8750000 ) 38 N tau( 38) = ( 0.3350000 0.0000000 0.8750000 ) 39 N tau( 39) = ( 0.8350000 0.6700000 0.3750000 ) 40 N tau( 40) = ( 0.3350000 0.6700000 0.3750000 ) 41 N tau( 41) = ( 0.0000000 0.6700000 0.8750000 ) 42 N tau( 42) = ( 0.5000000 0.6700000 0.8750000 ) 43 N tau( 43) = ( 0.1650000 0.0000000 0.3750000 ) 44 N tau( 44) = ( 0.6650000 0.0000000 0.3750000 ) 45 N tau( 45) = ( 0.1650000 0.3300000 0.3750000 ) 46 N tau( 46) = ( 0.6650000 0.3300000 0.3750000 ) 47 N tau( 47) = ( 0.1650000 0.0000000 0.8750000 ) 48 N tau( 48) = ( 0.6650000 0.0000000 0.8750000 ) 49 N tau( 49) = ( 0.0000000 0.6700000 0.3750000 ) 50 N tau( 50) = ( 0.5000000 0.6700000 0.3750000 ) 51 N tau( 51) = ( 0.8350000 0.6700000 0.8750000 ) 52 N tau( 52) = ( 0.3350000 0.6700000 0.8750000 ) 53 N tau( 53) = ( 0.8350000 0.0000000 0.3750000 ) 54 N tau( 54) = ( 0.3350000 0.0000000 0.3750000 ) 55 N tau( 55) = ( 0.0000000 0.3300000 0.8750000 ) 56 N tau( 56) = ( 0.5000000 0.3300000 0.8750000 ) number of k points= 16 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 -0.5773503 -0.5000000), wk = 0.1250000 k( 5) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 6) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 7) = ( 0.5000000 -0.2886751 -0.5000000), wk = 0.1250000 k( 8) = ( -0.5000000 -0.2886751 -0.5000000), wk = 0.1250000 k( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 10) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000 k( 12) = ( 0.0000000 -0.5773503 -0.5000000), wk = 0.1250000 k( 13) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 14) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 15) = ( 0.5000000 -0.2886751 -0.5000000), wk = 0.1250000 k( 16) = ( -0.5000000 -0.2886751 -0.5000000), wk = 0.1250000 Dense grid: 33619 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 19.56 Mb ( 4245, 302) NL pseudopotentials 47.16 Mb ( 4245, 728) Each V/rho on FFT grid 2.78 Mb ( 91125, 2) Each G-vector array 0.26 Mb ( 33619) G-vector shells 0.00 Mb ( 417) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 78.25 Mb ( 4245, 1208) Each subspace H/S matrix 22.27 Mb (1208,1208) Each matrix 3.35 Mb ( 728, 302) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 503.91976, renormalised to 504.00000 Starting wfc are 364 randomized atomic wfcs total cpu time spent up to now is 57.8 secs per-process dynamical memory: 125.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 415.9 secs total energy = -5140.87580545 Ry Harris-Foulkes estimate = -5187.61666489 Ry estimated scf accuracy < 62.12500540 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 623.8 secs total energy = -5129.93276362 Ry Harris-Foulkes estimate = -5184.07613331 Ry estimated scf accuracy < 118.10414643 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 813.8 secs total energy = -5153.97063152 Ry Harris-Foulkes estimate = -5175.01694497 Ry estimated scf accuracy < 73.48110004 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 947.0 secs total energy = -5162.76240500 Ry Harris-Foulkes estimate = -5163.84628524 Ry estimated scf accuracy < 2.17674621 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 7.9 total cpu time spent up to now is 1177.1 secs total energy = -5163.11917423 Ry Harris-Foulkes estimate = -5163.36160078 Ry estimated scf accuracy < 0.52434813 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 7.9 total cpu time spent up to now is 1377.9 secs total energy = -5163.23578551 Ry Harris-Foulkes estimate = -5163.29883484 Ry estimated scf accuracy < 0.17454930 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 5.8 total cpu time spent up to now is 1541.7 secs total energy = -5163.25952766 Ry Harris-Foulkes estimate = -5163.26745237 Ry estimated scf accuracy < 0.01653474 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.28E-06, avg # of iterations = 11.7 total cpu time spent up to now is 1835.8 secs total energy = -5163.25973441 Ry Harris-Foulkes estimate = -5163.26999783 Ry estimated scf accuracy < 0.04759041 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 9.2 total cpu time spent up to now is 2026.2 secs total energy = -5163.26529214 Ry Harris-Foulkes estimate = -5163.26728129 Ry estimated scf accuracy < 0.01183695 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 1.7 total cpu time spent up to now is 2143.5 secs total energy = -5163.26625782 Ry Harris-Foulkes estimate = -5163.26674883 Ry estimated scf accuracy < 0.00238625 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2265.4 secs total energy = -5163.26645851 Ry Harris-Foulkes estimate = -5163.26669358 Ry estimated scf accuracy < 0.00116960 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2385.2 secs total energy = -5163.26646147 Ry Harris-Foulkes estimate = -5163.26674378 Ry estimated scf accuracy < 0.00525982 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2498.7 secs total energy = -5163.26660581 Ry Harris-Foulkes estimate = -5163.26664659 Ry estimated scf accuracy < 0.00063865 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2607.0 secs total energy = -5163.26665064 Ry Harris-Foulkes estimate = -5163.26668014 Ry estimated scf accuracy < 0.00054133 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2714.2 secs total energy = -5163.26670110 Ry Harris-Foulkes estimate = -5163.26671788 Ry estimated scf accuracy < 0.00051991 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2821.4 secs total energy = -5163.26665114 Ry Harris-Foulkes estimate = -5163.26674231 Ry estimated scf accuracy < 0.00508648 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2930.0 secs total energy = -5163.26672284 Ry Harris-Foulkes estimate = -5163.26672793 Ry estimated scf accuracy < 0.00037136 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3043.5 secs total energy = -5163.26671256 Ry Harris-Foulkes estimate = -5163.26672742 Ry estimated scf accuracy < 0.00035506 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3156.9 secs total energy = -5163.26674631 Ry Harris-Foulkes estimate = -5163.26674839 Ry estimated scf accuracy < 0.00019190 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3269.9 secs total energy = -5163.26674497 Ry Harris-Foulkes estimate = -5163.26674541 Ry estimated scf accuracy < 0.00017375 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3382.9 secs total energy = -5163.26672181 Ry Harris-Foulkes estimate = -5163.26674662 Ry estimated scf accuracy < 0.00017291 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 22 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3504.1 secs total energy = -5163.26660915 Ry Harris-Foulkes estimate = -5163.26682483 Ry estimated scf accuracy < 0.00554029 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 23 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3624.2 secs total energy = -5163.26675839 Ry Harris-Foulkes estimate = -5163.26675851 Ry estimated scf accuracy < 0.00015469 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 24 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3737.3 secs total energy = -5163.26675974 Ry Harris-Foulkes estimate = -5163.26675965 Ry estimated scf accuracy < 0.00014784 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 25 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3850.3 secs total energy = -5163.26674658 Ry Harris-Foulkes estimate = -5163.26675765 Ry estimated scf accuracy < 0.00015203 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 26 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3975.1 secs total energy = -5163.26658635 Ry Harris-Foulkes estimate = -5163.26687050 Ry estimated scf accuracy < 0.00658101 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 27 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 4093.6 secs total energy = -5163.26675419 Ry Harris-Foulkes estimate = -5163.26675743 Ry estimated scf accuracy < 0.00016938 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 28 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4200.9 secs total energy = -5163.26676288 Ry Harris-Foulkes estimate = -5163.26676302 Ry estimated scf accuracy < 0.00014699 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 29 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4308.0 secs total energy = -5163.26677580 Ry Harris-Foulkes estimate = -5163.26677417 Ry estimated scf accuracy < 0.00086531 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 30 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4419.4 secs total energy = -5163.26676589 Ry Harris-Foulkes estimate = -5163.26676995 Ry estimated scf accuracy < 0.00086036 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 31 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4532.6 secs total energy = -5163.26677037 Ry Harris-Foulkes estimate = -5163.26677207 Ry estimated scf accuracy < 0.00087329 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 32 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4674.6 secs total energy = -5163.26653215 Ry Harris-Foulkes estimate = -5163.26701262 Ry estimated scf accuracy < 0.00611277 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.19 Bohr mag/cell iteration # 33 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4814.2 secs total energy = -5163.26678044 Ry Harris-Foulkes estimate = -5163.26678865 Ry estimated scf accuracy < 0.00091545 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.27 Bohr mag/cell iteration # 34 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4927.5 secs total energy = -5163.26678932 Ry Harris-Foulkes estimate = -5163.26678777 Ry estimated scf accuracy < 0.00139623 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 35 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5040.8 secs total energy = -5163.26680565 Ry Harris-Foulkes estimate = -5163.26679068 Ry estimated scf accuracy < 0.00168013 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 36 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5154.0 secs total energy = -5163.26678770 Ry Harris-Foulkes estimate = -5163.26677889 Ry estimated scf accuracy < 0.00096280 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.32 Bohr mag/cell iteration # 37 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5267.3 secs total energy = -5163.26668094 Ry Harris-Foulkes estimate = -5163.26679183 Ry estimated scf accuracy < 0.00093834 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.34 Bohr mag/cell iteration # 38 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.2 total cpu time spent up to now is 5422.1 secs total energy = -5163.26632890 Ry Harris-Foulkes estimate = -5163.26669048 Ry estimated scf accuracy < 0.00206792 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 39 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5563.9 secs total energy = -5163.26670228 Ry Harris-Foulkes estimate = -5163.26670922 Ry estimated scf accuracy < 0.00075951 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 40 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.3 total cpu time spent up to now is 5673.1 secs total energy = -5163.26669659 Ry Harris-Foulkes estimate = -5163.26669325 Ry estimated scf accuracy < 0.00066294 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.24 Bohr mag/cell iteration # 41 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.4 total cpu time spent up to now is 5783.3 secs total energy = -5163.26665188 Ry Harris-Foulkes estimate = -5163.26664879 Ry estimated scf accuracy < 0.00068137 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.25 Bohr mag/cell iteration # 42 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5896.4 secs total energy = -5163.26661678 Ry Harris-Foulkes estimate = -5163.26664312 Ry estimated scf accuracy < 0.00067626 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.26 Bohr mag/cell iteration # 43 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6018.1 secs total energy = -5163.26659271 Ry Harris-Foulkes estimate = -5163.26662682 Ry estimated scf accuracy < 0.00068698 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.37 Bohr mag/cell iteration # 44 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6141.7 secs total energy = -5163.26653022 Ry Harris-Foulkes estimate = -5163.26660866 Ry estimated scf accuracy < 0.00056178 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.38 Bohr mag/cell iteration # 45 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6289.4 secs total energy = -5163.26642862 Ry Harris-Foulkes estimate = -5163.26660278 Ry estimated scf accuracy < 0.00146779 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.25 Bohr mag/cell iteration # 46 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6431.0 secs total energy = -5163.26658036 Ry Harris-Foulkes estimate = -5163.26662939 Ry estimated scf accuracy < 0.00044065 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.37 Bohr mag/cell iteration # 47 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.4 total cpu time spent up to now is 6546.3 secs total energy = -5163.26658754 Ry Harris-Foulkes estimate = -5163.26662754 Ry estimated scf accuracy < 0.00088659 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.24 Bohr mag/cell iteration # 48 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.3 total cpu time spent up to now is 6660.9 secs total energy = -5163.26663957 Ry Harris-Foulkes estimate = -5163.26664339 Ry estimated scf accuracy < 0.00052754 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.37 Bohr mag/cell iteration # 49 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6774.1 secs total energy = -5163.26665013 Ry Harris-Foulkes estimate = -5163.26665947 Ry estimated scf accuracy < 0.00053228 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.37 Bohr mag/cell iteration # 50 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6884.3 secs total energy = -5163.26665237 Ry Harris-Foulkes estimate = -5163.26665976 Ry estimated scf accuracy < 0.00055980 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.37 Bohr mag/cell iteration # 51 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6991.5 secs total energy = -5163.26656460 Ry Harris-Foulkes estimate = -5163.26665510 Ry estimated scf accuracy < 0.00052908 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.37 Bohr mag/cell iteration # 52 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.4 total cpu time spent up to now is 7141.4 secs total energy = -5163.26604426 Ry Harris-Foulkes estimate = -5163.26657144 Ry estimated scf accuracy < 0.00391486 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.25 Bohr mag/cell iteration # 53 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7286.3 secs total energy = -5163.26654500 Ry Harris-Foulkes estimate = -5163.26654976 Ry estimated scf accuracy < 0.00029927 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.39 Bohr mag/cell iteration # 54 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 7399.3 secs total energy = -5163.26650318 Ry Harris-Foulkes estimate = -5163.26650413 Ry estimated scf accuracy < 0.00025757 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.39 Bohr mag/cell iteration # 55 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.1 total cpu time spent up to now is 7512.8 secs total energy = -5163.26646451 Ry Harris-Foulkes estimate = -5163.26646777 Ry estimated scf accuracy < 0.00020970 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.40 Bohr mag/cell iteration # 56 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 7626.2 secs total energy = -5163.26633082 Ry Harris-Foulkes estimate = -5163.26641622 Ry estimated scf accuracy < 0.00016420 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.40 Bohr mag/cell iteration # 57 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.1 total cpu time spent up to now is 7777.9 secs total energy = -5163.26599244 Ry Harris-Foulkes estimate = -5163.26615915 Ry estimated scf accuracy < 0.00178867 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.32 Bohr mag/cell iteration # 58 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7922.5 secs total energy = -5163.26625673 Ry Harris-Foulkes estimate = -5163.26625884 Ry estimated scf accuracy < 0.00006626 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 59 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8040.4 secs total energy = -5163.26626132 Ry Harris-Foulkes estimate = -5163.26626261 Ry estimated scf accuracy < 0.00004615 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 60 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 1.0 total cpu time spent up to now is 8158.3 secs total energy = -5163.26624384 Ry Harris-Foulkes estimate = -5163.26624448 Ry estimated scf accuracy < 0.00002591 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 61 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 8276.8 secs total energy = -5163.26622638 Ry Harris-Foulkes estimate = -5163.26623163 Ry estimated scf accuracy < 0.00002026 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 62 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 2.7 total cpu time spent up to now is 8413.2 secs total energy = -5163.26619585 Ry Harris-Foulkes estimate = -5163.26620042 Ry estimated scf accuracy < 0.00001098 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 63 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.4 total cpu time spent up to now is 8550.7 secs total energy = -5163.26624481 Ry Harris-Foulkes estimate = -5163.26624524 Ry estimated scf accuracy < 0.00000325 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 64 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8680.0 secs total energy = -5163.26623612 Ry Harris-Foulkes estimate = -5163.26623686 Ry estimated scf accuracy < 0.00000355 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 65 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8814.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 4245 PWs) bands (ev): -22.8749 -22.8577 -22.2193 -22.1975 -22.0673 -22.0509 -20.9979 -20.9908 -20.7645 -20.7535 -20.0886 -20.0413 -18.9616 -18.9291 -18.1937 -18.1750 -17.8202 -17.7989 -17.5299 -17.5163 -17.4066 -17.3509 -15.5812 -15.5555 -15.5279 -15.5019 -14.2878 -14.2812 -14.1199 -14.0924 -13.9453 -13.9179 -13.6361 -13.6303 -12.5694 -12.5500 -11.6797 -11.6598 -11.5372 -11.4977 -11.3393 -11.3298 -10.7617 -10.7498 -10.0431 -10.0313 -9.9312 -9.8959 -9.6163 -9.6093 -7.7468 -7.7326 -7.7202 -7.6954 -7.5854 -7.5636 -7.3670 -7.3576 -6.9670 -6.9504 -6.4651 -6.3897 -6.2384 -6.1931 -6.1070 -6.0605 -5.9808 -5.9667 -5.3578 -5.3439 -5.2325 -5.2137 -4.9465 -4.9387 -4.9105 -4.8948 -4.4279 -4.4226 -3.4170 -3.4104 -2.6723 -2.6586 -2.5451 -2.5353 -2.3878 -2.3818 -2.3605 -2.3449 -2.3251 -2.3152 -1.6373 -1.6099 -1.3645 -1.3482 -1.2777 -1.2500 -1.1023 -1.0988 -0.8304 -0.8126 -0.4831 -0.4650 -0.3631 -0.3519 -0.2878 -0.0239 0.8577 0.8639 1.0108 1.0173 1.3301 1.5093 1.7161 1.7556 1.8477 1.9010 1.9581 2.0367 2.9036 2.9307 4.8277 4.8429 5.0753 5.0828 5.2973 5.3203 5.3989 5.4456 5.7836 5.8247 5.9920 6.0131 6.0882 6.2102 6.3906 6.4615 6.4659 6.4714 6.5762 6.6763 7.4887 7.6894 7.7198 7.8734 8.3453 8.3611 8.6884 8.7016 9.4588 9.7789 10.6267 10.7222 10.8099 10.9877 11.2580 11.2880 11.5827 11.7396 12.1047 12.3100 13.3129 14.0869 15.0221 15.1348 15.1900 15.4023 15.5439 17.2004 17.4768 18.2644 18.8252 18.9855 19.2745 19.3113 20.2438 21.1048 21.5044 21.6382 21.8252 22.0337 22.8954 23.0994 23.3680 23.8464 24.1834 24.1887 24.6708 24.8010 25.4159 25.4815 26.4423 26.7389 26.9473 27.0987 27.5766 27.6866 27.7660 27.8741 27.9323 28.6651 28.6798 28.7803 28.8543 29.2523 29.7079 29.7659 30.0398 30.3535 30.4521 30.4822 30.7152 31.0277 31.1647 31.8983 32.0838 32.5868 32.6434 32.7695 32.7751 32.9088 32.9195 33.0450 33.3062 33.4444 33.6294 34.0048 34.5452 34.9403 35.0994 35.4088 35.4815 35.7823 36.2986 36.3317 36.5581 36.5612 36.5632 36.7022 37.0233 37.1587 37.4090 37.9098 37.9541 38.0919 38.1511 38.7812 39.1238 39.3167 39.3490 39.7594 39.7731 39.9681 40.5374 40.6268 40.9106 41.4414 41.5271 41.5756 41.8853 41.9318 42.6191 42.7257 43.0948 43.1471 43.2112 43.8010 43.9379 44.7154 45.0768 45.3397 45.5050 46.0680 46.4964 46.5200 46.8231 46.9867 47.0350 47.1788 47.1959 47.2997 47.5152 47.5280 48.3344 48.4009 48.7218 48.7343 48.8702 49.2031 49.3072 49.6149 49.7045 49.9366 50.2331 50.3329 50.4392 50.9680 51.0599 51.8525 51.9844 52.1394 52.1682 52.4123 k = 0.0000 0.0000-0.5000 ( 4234 PWs) bands (ev): -22.8755 -22.8670 -22.2122 -22.2048 -22.0630 -22.0567 -20.9981 -20.9913 -20.7637 -20.7545 -20.0676 -20.0605 -18.9484 -18.9427 -18.1875 -18.1814 -17.8137 -17.8046 -17.5270 -17.5195 -17.3805 -17.3748 -15.5720 -15.5649 -15.5185 -15.5113 -14.2868 -14.2812 -14.1094 -14.1038 -13.9341 -13.9291 -13.6360 -13.6302 -12.5644 -12.5546 -11.6730 -11.6656 -11.5209 -11.5135 -11.3399 -11.3308 -10.7597 -10.7523 -10.0422 -10.0322 -9.9178 -9.9104 -9.6163 -9.6093 -7.7455 -7.7351 -7.7131 -7.7025 -7.5806 -7.5685 -7.3665 -7.3572 -6.9617 -6.9565 -6.4310 -6.4242 -6.2182 -6.2129 -6.0858 -6.0808 -5.9771 -5.9714 -5.3549 -5.3467 -5.2256 -5.2206 -4.9459 -4.9390 -4.9054 -4.9001 -4.4274 -4.4224 -3.4173 -3.4107 -2.6686 -2.6622 -2.5448 -2.5369 -2.3876 -2.3818 -2.3559 -2.3495 -2.3237 -2.3161 -1.6275 -1.6203 -1.3612 -1.3523 -1.2678 -1.2606 -1.1019 -1.0985 -0.8267 -0.8171 -0.4770 -0.4705 -0.3539 -0.3480 -0.1718 -0.1646 0.8577 0.8639 1.0096 1.0158 1.4212 1.4270 1.7334 1.7378 1.8693 1.8744 1.9895 1.9956 2.9146 2.9204 4.8334 4.8365 5.0775 5.0805 5.3076 5.3115 5.4187 5.4256 5.8053 5.8089 5.9995 6.0056 6.1433 6.1480 6.4391 6.4436 6.4631 6.4678 6.6083 6.6130 7.5865 7.5920 7.7936 7.7982 8.3510 8.3547 8.6929 8.6962 9.6146 9.6219 10.6867 10.6909 10.8812 10.8869 11.2739 11.2774 11.6530 11.6609 12.2029 12.2109 13.8601 13.8724 15.1092 15.1177 15.4879 15.4981 15.9633 15.9767 18.0973 18.1046 18.8215 18.8351 19.2228 19.2305 19.6835 19.6948 21.5585 21.5700 22.4926 22.4995 23.3707 23.3790 23.5089 23.5180 24.2548 24.2585 25.0468 25.0616 25.6528 25.6568 26.1379 26.1450 27.3460 27.3545 27.4978 27.5047 27.7027 27.7110 28.3099 28.3178 28.8544 28.8657 29.2471 29.2614 29.2633 29.2691 29.9633 29.9702 30.5783 30.5857 31.2838 31.2953 31.3061 31.3209 31.5005 31.5086 32.4961 32.5051 32.8241 32.8297 32.9657 32.9746 34.1308 34.1376 34.2256 34.2333 35.0940 35.0998 35.5871 35.5998 35.7450 35.7502 36.2354 36.2471 36.3647 36.3681 36.7975 36.8026 37.0908 37.0971 37.5941 37.5986 37.8959 37.9044 38.3628 38.3729 39.1387 39.1477 39.3776 39.3870 39.7087 39.7157 40.0655 40.1067 41.2447 41.2629 41.4299 41.4381 42.2163 42.2271 42.2640 42.2769 42.7057 42.7144 43.5789 43.5843 43.8972 43.9147 45.3011 45.3264 45.6919 45.7074 46.6064 46.6093 46.8941 46.9055 47.2835 47.2989 47.4370 47.4435 48.0076 48.0118 48.0766 48.0864 48.8420 48.8522 48.9349 48.9421 49.7924 49.7949 50.0981 50.1061 50.5323 50.5406 50.8051 50.8097 51.5531 51.5665 52.0751 52.0805 52.8576 52.8616 k = 0.0000-0.5774 0.0000 ( 4228 PWs) bands (ev): -22.8723 -22.8618 -22.2209 -22.1972 -22.0655 -22.0529 -20.9995 -20.9901 -20.7658 -20.7526 -20.0889 -20.0401 -18.9594 -18.9310 -18.1956 -18.1742 -17.8184 -17.7983 -17.5292 -17.5171 -17.4071 -17.3490 -15.5811 -15.5565 -15.5271 -15.5014 -14.2884 -14.2813 -14.1188 -14.0906 -13.9449 -13.9173 -13.6366 -13.6307 -12.5680 -12.5500 -11.6817 -11.6604 -11.5371 -11.4959 -11.3392 -11.3287 -10.7623 -10.7515 -10.0423 -10.0312 -9.9315 -9.8952 -9.6159 -9.6090 -7.7492 -7.7337 -7.7222 -7.6945 -7.5875 -7.5630 -7.3651 -7.3557 -6.9707 -6.9533 -6.4643 -6.3888 -6.2382 -6.1914 -6.0988 -6.0488 -5.9848 -5.9683 -5.3517 -5.3390 -5.2294 -5.2112 -4.9496 -4.9422 -4.9104 -4.8966 -4.4281 -4.4202 -3.4080 -3.4013 -2.6815 -2.6685 -2.5471 -2.5349 -2.3826 -2.3762 -2.3647 -2.3504 -2.3258 -2.3139 -1.6414 -1.6116 -1.3674 -1.3520 -1.2819 -1.2512 -1.1016 -1.0981 -0.8245 -0.8078 -0.4778 -0.4616 -0.3789 -0.3542 -0.2995 -0.0644 0.8568 0.8640 1.0318 1.0392 1.3685 1.6029 1.7280 1.7469 1.7557 1.7774 2.0540 2.1175 2.8968 2.9261 4.8116 4.8215 5.0874 5.1003 5.2897 5.3125 5.3833 5.3963 5.5142 5.5877 5.9938 6.0129 6.3588 6.3835 6.3904 6.4589 6.4727 6.5058 6.5822 6.6926 7.5082 7.7112 7.7170 7.8733 8.3767 8.3905 8.6383 8.6630 9.1693 9.5084 10.4338 10.5423 11.3118 11.3151 11.3165 11.4523 11.9523 12.1460 12.5505 12.5834 13.0169 13.2637 14.5885 14.6330 14.8775 15.4044 15.5443 17.1250 17.4383 18.5711 18.8743 19.0780 19.2520 19.4721 20.7181 21.1176 21.3917 21.5788 22.0467 22.3312 23.0969 23.4288 23.6675 23.6978 23.9880 24.7171 24.7306 24.7413 25.2702 25.6199 26.6446 26.6806 26.9886 27.1262 27.1626 27.6976 28.0313 28.0666 28.0993 28.1928 28.7115 28.7304 29.0110 29.1515 29.4188 29.4778 30.0848 30.1354 30.2621 30.3906 30.5981 30.6432 30.8706 30.9956 31.5972 31.6722 31.8353 31.8500 32.2554 32.5761 32.7571 33.7702 33.8391 34.2923 34.3348 34.4338 34.9016 35.1355 35.1433 35.1726 35.2958 35.3642 35.8745 36.1537 36.4156 36.4464 36.7654 36.9475 37.1104 37.4215 37.4703 37.5253 37.6444 38.2688 38.9376 39.0761 39.2724 39.3023 39.4959 39.5984 39.7807 40.0585 40.1693 40.7438 41.0745 41.2929 42.0501 42.2545 42.4135 42.5510 43.0571 43.9846 44.0580 44.2933 44.3681 44.6509 44.7883 44.7911 44.9432 44.9435 45.3747 45.4049 45.9732 46.1531 46.3046 46.7138 46.7358 47.1247 47.1331 47.4659 48.0589 48.6362 48.7598 48.8154 48.8868 49.2056 49.3099 49.3236 49.3718 49.6031 49.8959 49.9304 50.3291 50.3937 50.5822 50.9933 51.2507 51.3657 51.4884 51.6994 51.7063 51.8321 k = 0.0000-0.5774-0.5000 ( 4152 PWs) bands (ev): -22.8674 -22.8590 -22.2114 -22.2041 -22.0617 -22.0554 -20.9962 -20.9894 -20.7623 -20.7530 -20.0673 -20.0601 -18.9467 -18.9409 -18.1864 -18.1803 -17.8124 -17.8034 -17.5259 -17.5183 -17.3798 -17.3741 -15.5716 -15.5645 -15.5179 -15.5107 -14.2873 -14.2818 -14.1071 -14.1015 -13.9333 -13.9284 -13.6361 -13.6302 -12.5633 -12.5535 -11.6736 -11.6662 -11.5202 -11.5128 -11.3381 -11.3291 -10.7600 -10.7526 -10.0413 -10.0313 -9.9169 -9.9095 -9.6157 -9.6088 -7.7464 -7.7360 -7.7121 -7.7015 -7.5799 -7.5677 -7.3647 -7.3553 -6.9642 -6.9589 -6.4302 -6.4234 -6.2166 -6.2114 -6.0754 -6.0704 -5.9782 -5.9724 -5.3483 -5.3402 -5.2221 -5.2171 -4.9489 -4.9420 -4.9056 -4.9003 -4.4271 -4.4221 -3.4077 -3.4011 -2.6780 -2.6716 -2.5442 -2.5364 -2.3819 -2.3761 -2.3609 -2.3546 -2.3223 -2.3147 -1.6289 -1.6217 -1.3638 -1.3548 -1.2701 -1.2629 -1.1014 -1.0980 -0.8199 -0.8103 -0.4723 -0.4659 -0.3583 -0.3524 -0.2002 -0.1931 0.8579 0.8641 1.0342 1.0404 1.4833 1.4893 1.7349 1.7401 1.7638 1.7681 2.0800 2.0859 2.9089 2.9148 4.8151 4.8182 5.0923 5.0953 5.2997 5.3036 5.3934 5.3997 5.5423 5.5470 6.0008 6.0068 6.3738 6.3780 6.4363 6.4408 6.4795 6.4841 6.6211 6.6258 7.6070 7.6125 7.7931 7.7976 8.3833 8.3869 8.6506 8.6541 9.3307 9.3378 10.4873 10.4915 11.3131 11.3159 11.3809 11.3865 12.0393 12.0476 12.5648 12.5734 13.2518 13.2631 14.7334 14.7412 15.4870 15.4978 15.6290 15.6425 18.5499 18.5585 18.8226 18.8376 19.1731 19.1812 19.8248 19.8369 22.1118 22.1193 22.1653 22.1713 23.2218 23.2305 23.7804 23.7871 24.7818 24.7897 24.9226 24.9278 25.6305 25.6394 25.7315 25.7393 27.1221 27.1270 27.6378 27.6439 28.1420 28.1468 28.5441 28.5512 28.8623 28.8693 29.2480 29.2672 29.5031 29.5092 30.3777 30.3849 30.8089 30.8137 30.8514 30.8573 31.0786 31.0821 31.1677 31.1773 31.3597 31.3707 31.7724 31.7916 32.2460 32.2538 33.6981 33.7125 34.6580 34.6659 34.8121 34.8180 35.4043 35.4106 35.8399 35.8486 35.9140 35.9151 36.5165 36.5194 37.3660 37.3683 37.6247 37.6348 37.7383 37.7459 38.4077 38.4171 38.6559 38.6646 39.0346 39.0458 39.1002 39.1151 40.1042 40.1282 40.1356 40.1792 41.2202 41.2274 41.9325 41.9458 42.2697 42.2750 43.4818 43.4910 44.2641 44.2670 44.6140 44.6242 44.9469 44.9515 45.1652 45.1732 45.4471 45.4522 45.6829 45.6985 46.7962 46.8036 47.0633 47.0830 47.5904 47.6006 47.8700 47.8786 48.5729 48.5765 48.8802 48.9005 49.0190 49.0349 49.7417 49.7466 49.8513 49.8597 50.3990 50.4038 50.6386 50.6524 50.8069 50.8185 51.6434 51.6530 51.7800 51.7932 k = 0.5000-0.2887 0.0000 ( 4228 PWs) bands (ev): -22.6561 -22.6551 -22.6457 -22.6447 -22.0398 -22.0387 -22.0282 -22.0270 -20.4387 -20.4383 -20.3957 -20.3954 -18.3181 -18.3178 -18.3088 -18.3085 -17.6466 -17.6459 -17.6311 -17.6305 -16.2426 -16.2423 -16.2322 -16.2320 -15.4041 -15.4035 -15.3756 -15.3751 -14.0176 -14.0172 -13.9940 -13.9935 -12.9175 -12.9162 -12.9087 -12.9075 -11.6172 -11.6159 -11.5910 -11.5907 -11.1817 -11.1798 -11.1733 -11.1719 -10.1350 -10.1336 -10.1250 -10.1237 -7.8670 -7.8651 -7.8528 -7.8519 -7.7194 -7.7186 -7.7045 -7.7043 -7.2645 -7.2634 -7.2404 -7.2400 -6.1792 -6.1742 -6.1439 -6.1419 -6.1307 -6.1297 -6.1114 -6.1078 -5.1143 -5.1138 -5.1036 -5.1032 -4.9899 -4.9888 -4.9707 -4.9703 -3.8509 -3.8504 -3.8244 -3.8241 -2.7704 -2.7691 -2.7538 -2.7535 -2.4542 -2.4480 -2.4422 -2.4367 -2.1763 -2.1744 -2.1704 -2.1691 -1.4530 -1.4472 -1.4219 -1.4162 -1.1034 -1.1011 -1.0889 -1.0879 -0.4595 -0.4571 -0.4488 -0.4478 0.5287 0.5290 0.7033 0.7037 0.9566 0.9571 1.0288 1.0294 1.7880 1.7928 1.8062 1.8110 2.4844 2.4850 2.5426 2.5428 4.9435 4.9487 4.9546 4.9596 5.4378 5.4407 5.4610 5.4636 5.7468 5.7510 5.7603 5.7647 6.2837 6.2846 6.3770 6.3796 6.5212 6.5260 6.5624 6.5651 7.6497 7.6512 7.8291 7.8305 8.5251 8.5302 8.5401 8.5449 9.9276 9.9283 10.2457 10.2461 11.0698 11.0742 11.0972 11.1015 12.1789 12.1812 12.3053 12.3077 13.7255 13.7265 13.8657 13.8668 15.5231 15.5238 16.9817 16.9820 17.3884 17.3887 18.7459 18.7460 20.0764 20.0771 20.2829 20.2837 21.9099 21.9110 22.8532 22.8536 23.3778 23.3782 23.7885 23.7890 24.3442 24.3454 24.4653 24.4662 25.1007 25.1018 25.2826 25.2831 26.9813 26.9821 27.5248 27.5254 28.1215 28.1217 28.5650 28.5658 29.0903 29.0912 29.1079 29.1091 29.5141 29.5145 29.8600 29.8609 29.9617 29.9633 30.4826 30.4834 30.9270 30.9276 31.3847 31.3863 32.0982 32.0987 33.1533 33.1545 33.6788 33.6789 34.0252 34.0257 34.1042 34.1051 34.9093 34.9100 35.4420 35.4423 35.7334 35.7344 35.9943 35.9949 36.4964 36.4974 36.6149 36.6155 37.1069 37.1080 37.5717 37.5729 38.1979 38.1987 38.8726 38.8730 39.6729 39.6736 39.9443 39.9454 40.0762 40.0779 40.9669 40.9682 41.1085 41.1094 41.2100 41.2111 42.2631 42.2634 43.1442 43.1450 43.4315 43.4330 44.9643 44.9644 45.3492 45.3498 45.8439 45.8442 46.0974 46.0985 46.2455 46.2466 46.3441 46.3448 47.0209 47.0215 47.2276 47.2281 47.6213 47.6218 47.9998 48.0005 48.4895 48.4897 48.5431 48.5435 49.4447 49.4452 49.9138 49.9145 49.9385 49.9388 50.5148 50.5151 50.8116 50.8121 50.8664 50.8670 51.5500 51.5506 k =-0.5000-0.2887 0.0000 ( 4228 PWs) bands (ev): -22.6561 -22.6551 -22.6457 -22.6447 -22.0399 -22.0387 -22.0282 -22.0270 -20.4387 -20.4383 -20.3957 -20.3954 -18.3181 -18.3178 -18.3088 -18.3086 -17.6467 -17.6459 -17.6311 -17.6306 -16.2425 -16.2423 -16.2321 -16.2319 -15.4041 -15.4035 -15.3756 -15.3751 -14.0179 -14.0176 -13.9943 -13.9938 -12.9172 -12.9159 -12.9084 -12.9072 -11.6167 -11.6154 -11.5905 -11.5902 -11.1822 -11.1804 -11.1739 -11.1725 -10.1352 -10.1338 -10.1252 -10.1238 -7.8664 -7.8644 -7.8523 -7.8513 -7.7198 -7.7190 -7.7051 -7.7049 -7.2642 -7.2631 -7.2402 -7.2397 -6.1778 -6.1727 -6.1413 -6.1397 -6.1322 -6.1315 -6.1144 -6.1108 -5.1144 -5.1139 -5.1035 -5.1032 -4.9905 -4.9894 -4.9712 -4.9708 -3.8516 -3.8511 -3.8251 -3.8248 -2.7705 -2.7692 -2.7539 -2.7536 -2.4545 -2.4483 -2.4427 -2.4372 -2.1774 -2.1755 -2.1715 -2.1702 -1.4536 -1.4477 -1.4226 -1.4170 -1.0947 -1.0923 -1.0805 -1.0795 -0.4612 -0.4588 -0.4506 -0.4496 0.5219 0.5223 0.6894 0.6898 0.9612 0.9617 1.0455 1.0459 1.7695 1.7743 1.7949 1.7996 2.5006 2.5012 2.5603 2.5604 4.9406 4.9459 4.9512 4.9563 5.4467 5.4496 5.4651 5.4676 5.7606 5.7644 5.7750 5.7791 6.2689 6.2694 6.3824 6.3844 6.5089 6.5139 6.5363 6.5391 7.6485 7.6499 7.8279 7.8292 8.5285 8.5335 8.5443 8.5491 9.9547 9.9559 10.2747 10.2757 11.0120 11.0166 11.0466 11.0512 12.0671 12.0697 12.2014 12.2039 13.9680 13.9685 14.2797 14.2808 15.5932 15.5937 16.4302 16.4304 17.0090 17.0093 18.9221 18.9224 20.3939 20.3945 20.5088 20.5091 21.7821 21.7828 22.6534 22.6538 23.4642 23.4646 23.5504 23.5511 24.1692 24.1703 24.5319 24.5336 25.6245 25.6250 25.9405 25.9411 27.2384 27.2390 27.2712 27.2719 27.5758 27.5760 28.0821 28.0826 28.4929 28.4934 28.7512 28.7518 29.4738 29.4747 30.0999 30.1004 30.3253 30.3265 30.4105 30.4123 31.0987 31.0998 31.6074 31.6085 32.4919 32.4928 33.1132 33.1141 33.4558 33.4565 34.2631 34.2643 34.3780 34.3789 34.7965 34.7979 35.2115 35.2117 35.6447 35.6449 36.1288 36.1295 36.5126 36.5134 36.6666 36.6671 37.3138 37.3141 37.5392 37.5394 38.0312 38.0323 39.2266 39.2269 39.5940 39.5943 39.9179 39.9181 40.3575 40.3600 40.6407 40.6438 40.7627 40.7636 41.2078 41.2080 42.3255 42.3262 43.0218 43.0222 43.1423 43.1437 45.0411 45.0415 45.2023 45.2028 45.4238 45.4241 46.0071 46.0072 46.2950 46.2960 46.4914 46.4925 46.9865 46.9875 47.3284 47.3291 47.6660 47.6668 48.0278 48.0281 48.5373 48.5374 49.2413 49.2419 49.5197 49.5200 49.9075 49.9078 49.9848 49.9851 50.5365 50.5367 50.6650 50.6663 51.6461 51.6463 51.8648 51.8653 k = 0.5000-0.2887-0.5000 ( 4152 PWs) bands (ev): -22.6539 -22.6526 -22.6453 -22.6441 -22.0376 -22.0355 -22.0310 -22.0289 -20.4206 -20.4191 -20.4135 -20.4121 -18.3157 -18.3153 -18.3090 -18.3087 -17.6418 -17.6405 -17.6347 -17.6337 -16.2398 -16.2395 -16.2329 -16.2327 -15.3937 -15.3920 -15.3857 -15.3841 -14.0079 -14.0067 -14.0031 -14.0017 -12.9163 -12.9148 -12.9088 -12.9074 -11.6083 -11.6050 -11.6004 -11.5981 -11.1803 -11.1784 -11.1722 -11.1707 -10.1344 -10.1329 -10.1253 -10.1239 -7.8643 -7.8618 -7.8537 -7.8522 -7.7154 -7.7142 -7.7061 -7.7055 -7.2573 -7.2553 -7.2467 -7.2455 -6.1612 -6.1570 -6.1555 -6.1521 -6.1261 -6.1239 -6.1198 -6.1184 -5.1111 -5.1106 -5.1058 -5.1055 -4.9844 -4.9821 -4.9771 -4.9755 -3.8408 -3.8397 -3.8350 -3.8343 -2.7661 -2.7636 -2.7592 -2.7577 -2.4517 -2.4453 -2.4434 -2.4381 -2.1759 -2.1738 -2.1704 -2.1690 -1.4402 -1.4340 -1.4324 -1.4272 -1.1007 -1.0976 -1.0909 -1.0891 -0.4578 -0.4544 -0.4507 -0.4488 0.6184 0.6192 0.6250 0.6259 0.9801 0.9819 0.9866 0.9878 1.7937 1.7977 1.7998 1.8031 2.5103 2.5128 2.5168 2.5186 4.9471 4.9501 4.9536 4.9557 5.4488 5.4517 5.4537 5.4561 5.7509 5.7554 5.7570 5.7610 6.3348 6.3364 6.3395 6.3409 6.5297 6.5340 6.5352 6.5386 7.7370 7.7392 7.7426 7.7436 8.5316 8.5354 8.5370 8.5400 10.0802 10.0823 10.0873 10.0890 11.0820 11.0855 11.0870 11.0898 12.2348 12.2380 12.2463 12.2477 13.8557 13.8575 13.8932 13.8943 16.5137 16.5148 16.5959 16.5971 17.3976 17.3980 17.4288 17.4293 19.9294 19.9298 19.9857 19.9864 22.7156 22.7168 22.7502 22.7512 23.6853 23.6856 23.8519 23.8524 24.5348 24.5354 24.7725 24.7730 25.8944 25.8949 25.9578 25.9581 26.6487 26.6490 26.6627 26.6632 27.7907 27.7912 27.8195 27.8210 28.6953 28.6957 28.8778 28.8783 29.2308 29.2313 29.4273 29.4279 30.1984 30.1988 30.2910 30.2914 31.3783 31.3784 31.4042 31.4046 33.5162 33.5171 33.6329 33.6335 34.0085 34.0091 34.2119 34.2130 34.4965 34.4967 34.6747 34.6750 35.4922 35.4930 35.5247 35.5250 35.9024 35.9030 36.2115 36.2121 36.8188 36.8195 37.0989 37.1001 37.4727 37.4738 37.4909 37.4926 39.0365 39.0370 39.2599 39.2600 39.8340 39.8352 39.9046 39.9059 40.7894 40.7907 41.1051 41.1058 41.5574 41.5579 42.0083 42.0087 43.0334 43.0338 43.3195 43.3199 45.0808 45.0813 45.4766 45.4770 45.7599 45.7599 45.9493 45.9493 46.2604 46.2606 46.7329 46.7331 47.0598 47.0599 47.4144 47.4145 47.6713 47.6716 47.7943 47.7945 48.4759 48.4764 48.5589 48.5593 49.4726 49.4731 49.5875 49.5878 50.4095 50.4100 50.5103 50.5109 50.9293 50.9295 51.2439 51.2443 51.7726 51.7735 k =-0.5000-0.2887-0.5000 ( 4152 PWs) bands (ev): -22.6539 -22.6526 -22.6453 -22.6441 -22.0376 -22.0355 -22.0310 -22.0289 -20.4206 -20.4191 -20.4135 -20.4120 -18.3157 -18.3154 -18.3090 -18.3087 -17.6418 -17.6405 -17.6347 -17.6337 -16.2397 -16.2394 -16.2329 -16.2326 -15.3938 -15.3920 -15.3858 -15.3842 -14.0082 -14.0069 -14.0034 -14.0019 -12.9160 -12.9146 -12.9085 -12.9071 -11.6078 -11.6046 -11.6000 -11.5977 -11.1808 -11.1789 -11.1728 -11.1713 -10.1346 -10.1331 -10.1255 -10.1241 -7.8636 -7.8611 -7.8531 -7.8516 -7.7159 -7.7147 -7.7067 -7.7062 -7.2570 -7.2549 -7.2465 -7.2452 -6.1588 -6.1546 -6.1531 -6.1494 -6.1284 -6.1270 -6.1229 -6.1214 -5.1111 -5.1106 -5.1058 -5.1055 -4.9851 -4.9827 -4.9776 -4.9759 -3.8415 -3.8404 -3.8357 -3.8350 -2.7662 -2.7637 -2.7593 -2.7578 -2.4521 -2.4458 -2.4438 -2.4385 -2.1769 -2.1748 -2.1715 -2.1701 -1.4408 -1.4347 -1.4331 -1.4278 -1.0922 -1.0891 -1.0824 -1.0806 -0.4595 -0.4561 -0.4524 -0.4505 0.6085 0.6094 0.6152 0.6160 0.9897 0.9914 0.9963 0.9973 1.7792 1.7838 1.7847 1.7885 2.5274 2.5298 2.5338 2.5355 4.9443 4.9476 4.9500 4.9525 5.4550 5.4580 5.4599 5.4623 5.7653 5.7696 5.7714 5.7750 6.3295 6.3304 6.3344 6.3350 6.5111 6.5156 6.5165 6.5202 7.7358 7.7378 7.7415 7.7424 8.5354 8.5390 8.5408 8.5438 10.1081 10.1110 10.1160 10.1169 11.0279 11.0313 11.0334 11.0362 12.1278 12.1314 12.1384 12.1396 14.2058 14.2074 14.2454 14.2469 16.2880 16.2889 16.4054 16.4067 17.1367 17.1372 17.2274 17.2279 20.3300 20.3303 20.3443 20.3446 22.3756 22.3767 22.3885 22.3894 23.7301 23.7302 23.9420 23.9423 24.8762 24.8767 25.1519 25.1521 25.8782 25.8788 26.2216 26.2222 26.6434 26.6439 27.0441 27.0442 27.3988 27.3997 27.5091 27.5097 27.9997 28.0013 28.1402 28.1413 29.3089 29.3094 29.3705 29.3710 30.3798 30.3804 30.4258 30.4261 31.7902 31.7911 31.8094 31.8099 33.5020 33.5029 33.6096 33.6104 33.9807 33.9812 34.2360 34.2362 34.5866 34.5873 34.8662 34.8666 35.5297 35.5303 35.6056 35.6060 35.9261 35.9263 35.9732 35.9739 36.6660 36.6668 37.1157 37.1173 37.3525 37.3534 37.6602 37.6615 39.1813 39.1814 39.4465 39.4473 39.8801 39.8806 39.9302 39.9307 40.5120 40.5137 40.5964 40.5975 41.7904 41.7907 42.1592 42.1596 42.8263 42.8265 43.1201 43.1203 45.0469 45.0473 45.1744 45.1749 45.2493 45.2495 45.7519 45.7521 46.6686 46.6688 46.8994 46.8999 47.0486 47.0490 47.6512 47.6513 47.9357 47.9359 48.0599 48.0601 48.6643 48.6648 48.7852 48.7856 49.3340 49.3347 49.6969 49.6971 50.2265 50.2271 50.3624 50.3629 50.9935 50.9939 51.6022 51.6023 52.0138 52.0143 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 4245 PWs) bands (ev): -22.8740 -22.8587 -22.2187 -22.1981 -22.0667 -22.0516 -20.9955 -20.9933 -20.7621 -20.7560 -20.0884 -20.0416 -18.9613 -18.9294 -18.1932 -18.1755 -17.8193 -17.7998 -17.5288 -17.5174 -17.4064 -17.3511 -15.5808 -15.5559 -15.5275 -15.5024 -14.2864 -14.2826 -14.1196 -14.0927 -13.9451 -13.9181 -13.6340 -13.6325 -12.5683 -12.5511 -11.6791 -11.6605 -11.5369 -11.4981 -11.3365 -11.3327 -10.7605 -10.7511 -10.0412 -10.0333 -9.9309 -9.8963 -9.6140 -9.6117 -7.7449 -7.7346 -7.7190 -7.6966 -7.5836 -7.5655 -7.3633 -7.3613 -6.9666 -6.9509 -6.4650 -6.3898 -6.2382 -6.1931 -6.1069 -6.0605 -5.9802 -5.9673 -5.3567 -5.3451 -5.2322 -5.2140 -4.9447 -4.9405 -4.9100 -4.8953 -4.4263 -4.4243 -3.4150 -3.4125 -2.6717 -2.6593 -2.5441 -2.5361 -2.3861 -2.3835 -2.3600 -2.3455 -2.3241 -2.3160 -1.6368 -1.6103 -1.3635 -1.3493 -1.2772 -1.2504 -1.1010 -1.1001 -0.8294 -0.8137 -0.4825 -0.4656 -0.3625 -0.3525 -0.2878 -0.0240 0.8599 0.8617 1.0129 1.0152 1.3301 1.5092 1.7163 1.7555 1.8478 1.9010 1.9582 2.0366 2.9039 2.9304 4.8279 4.8428 5.0755 5.0826 5.2974 5.3203 5.3992 5.4454 5.7837 5.8247 5.9924 6.0128 6.0882 6.2102 6.3907 6.4618 6.4664 6.4706 6.5762 6.6762 7.4887 7.6893 7.7198 7.8733 8.3455 8.3609 8.6886 8.7014 9.4588 9.7789 10.6267 10.7222 10.8099 10.9876 11.2580 11.2879 11.5828 11.7395 12.1048 12.3099 13.3128 14.0869 15.0222 15.1348 15.1899 15.4024 15.5437 17.2004 17.4767 18.2644 18.8251 18.9854 19.2746 19.3111 20.2437 21.1048 21.5041 21.6382 21.8252 22.0337 22.8954 23.0994 23.3681 23.8463 24.1834 24.1887 24.6708 24.8011 25.4159 25.4813 26.4422 26.7390 26.9473 27.0988 27.5767 27.6866 27.7660 27.8740 27.9321 28.6651 28.6798 28.7804 28.8543 29.2522 29.7079 29.7659 30.0396 30.3535 30.4522 30.4823 30.7152 31.0277 31.1645 31.8983 32.0838 32.5869 32.6434 32.7694 32.7751 32.9094 32.9190 33.0450 33.3062 33.4444 33.6294 34.0049 34.5451 34.9402 35.0993 35.4088 35.4815 35.7824 36.2984 36.3316 36.5581 36.5611 36.5633 36.7022 37.0233 37.1586 37.4091 37.9098 37.9541 38.0918 38.1512 38.7812 39.1238 39.3166 39.3486 39.7594 39.7732 39.9681 40.5372 40.6268 40.9106 41.4413 41.5271 41.5755 41.8852 41.9317 42.6191 42.7257 43.0947 43.1471 43.2113 43.8010 43.9379 44.7155 45.0768 45.3397 45.5049 46.0679 46.4965 46.5200 46.8231 46.9867 47.0351 47.1787 47.1958 47.2997 47.5154 47.5280 48.3344 48.4011 48.7211 48.7349 48.8701 49.2032 49.3071 49.6147 49.7045 49.9366 50.2330 50.3328 50.4393 50.9679 51.0599 51.8525 51.9844 52.1394 52.1682 52.4124 k = 0.0000 0.0000-0.5000 ( 4234 PWs) bands (ev): -22.8727 -22.8698 -22.2093 -22.2078 -22.0604 -22.0593 -20.9953 -20.9941 -20.7598 -20.7584 -20.0642 -20.0640 -18.9461 -18.9451 -18.1845 -18.1844 -17.8106 -17.8077 -17.5242 -17.5224 -17.3782 -17.3771 -15.5698 -15.5671 -15.5159 -15.5139 -14.2848 -14.2833 -14.1071 -14.1061 -13.9319 -13.9314 -13.6339 -13.6324 -12.5615 -12.5576 -11.6702 -11.6685 -11.5178 -11.5166 -11.3365 -11.3343 -10.7567 -10.7554 -10.0396 -10.0349 -9.9149 -9.9134 -9.6139 -9.6118 -7.7418 -7.7389 -7.7085 -7.7072 -7.5758 -7.5734 -7.3625 -7.3613 -6.9594 -6.9588 -6.4291 -6.4262 -6.2168 -6.2142 -6.0844 -6.0821 -5.9744 -5.9741 -5.3522 -5.3495 -5.2232 -5.2231 -4.9436 -4.9413 -4.9030 -4.9026 -4.4251 -4.4248 -3.4152 -3.4128 -2.6667 -2.6642 -2.5434 -2.5381 -2.3858 -2.3837 -2.3540 -2.3514 -2.3224 -2.3172 -1.6248 -1.6228 -1.3586 -1.3549 -1.2651 -1.2632 -1.1005 -1.0999 -0.8241 -0.8197 -0.4747 -0.4728 -0.3517 -0.3502 -0.1695 -0.1669 0.8600 0.8616 1.0119 1.0134 1.4237 1.4245 1.7351 1.7363 1.8712 1.8725 1.9912 1.9938 2.9164 2.9186 4.8342 4.8358 5.0782 5.0798 5.3081 5.3110 5.4204 5.4240 5.8062 5.8081 6.0013 6.0039 6.1450 6.1463 6.4410 6.4416 6.4650 6.4660 6.6103 6.6111 7.5885 7.5899 7.7951 7.7966 8.3521 8.3537 8.6939 8.6953 9.6161 9.6203 10.6876 10.6900 10.8830 10.8851 11.2745 11.2768 11.6555 11.6584 12.2053 12.2085 13.8621 13.8704 15.1106 15.1162 15.4893 15.4965 15.9641 15.9758 18.0984 18.1035 18.8218 18.8346 19.2243 19.2288 19.6839 19.6942 21.5595 21.5691 22.4935 22.4987 23.3713 23.3783 23.5095 23.5175 24.2557 24.2575 25.0465 25.0618 25.6537 25.6557 26.1383 26.1447 27.3470 27.3535 27.4986 27.5039 27.7038 27.7100 28.3107 28.3171 28.8537 28.8663 29.2469 29.2614 29.2647 29.2677 29.9637 29.9698 30.5795 30.5846 31.2841 31.2947 31.3047 31.3221 31.5010 31.5080 32.4960 32.5052 32.8245 32.8292 32.9668 32.9735 34.1306 34.1378 34.2257 34.2331 35.0936 35.1003 35.5878 35.5990 35.7442 35.7510 36.2353 36.2472 36.3648 36.3679 36.7977 36.8025 37.0912 37.0965 37.5939 37.5989 37.8967 37.9035 38.3623 38.3736 39.1395 39.1470 39.3779 39.3869 39.7091 39.7153 40.0647 40.1068 41.2455 41.2619 41.4312 41.4366 42.2171 42.2263 42.2636 42.2772 42.7061 42.7140 43.5798 43.5835 43.8968 43.9153 45.3013 45.3261 45.6931 45.7061 46.6066 46.6091 46.8938 46.9058 47.2832 47.2995 47.4373 47.4432 48.0081 48.0114 48.0776 48.0853 48.8413 48.8528 48.9347 48.9425 49.7924 49.7949 50.0986 50.1055 50.5326 50.5403 50.8054 50.8092 51.5527 51.5668 52.0758 52.0797 52.8581 52.8612 k = 0.0000-0.5774 0.0000 ( 4228 PWs) bands (ev): -22.8705 -22.8637 -22.2204 -22.1978 -22.0647 -22.0538 -20.9981 -20.9916 -20.7640 -20.7545 -20.0886 -20.0404 -18.9591 -18.9313 -18.1952 -18.1746 -17.8175 -17.7993 -17.5280 -17.5184 -17.4070 -17.3491 -15.5807 -15.5570 -15.5266 -15.5019 -14.2872 -14.2825 -14.1185 -14.0909 -13.9447 -13.9176 -13.6346 -13.6328 -12.5669 -12.5512 -11.6812 -11.6610 -11.5368 -11.4962 -11.3369 -11.3311 -10.7609 -10.7530 -10.0403 -10.0334 -9.9312 -9.8956 -9.6136 -9.6114 -7.7475 -7.7355 -7.7212 -7.6955 -7.5859 -7.5646 -7.3613 -7.3595 -6.9703 -6.9537 -6.4642 -6.3890 -6.2380 -6.1915 -6.0987 -6.0488 -5.9842 -5.9688 -5.3504 -5.3403 -5.2291 -5.2115 -4.9478 -4.9441 -4.9099 -4.8971 -4.4272 -4.4212 -3.4059 -3.4034 -2.6808 -2.6692 -2.5463 -2.5356 -2.3811 -2.3777 -2.3641 -2.3510 -2.3250 -2.3145 -1.6409 -1.6120 -1.3663 -1.3532 -1.2814 -1.2516 -1.1002 -1.0995 -0.8234 -0.8090 -0.4772 -0.4622 -0.3786 -0.3544 -0.2996 -0.0644 0.8583 0.8624 1.0333 1.0376 1.3686 1.6028 1.7283 1.7467 1.7559 1.7772 2.0542 2.1173 2.8970 2.9259 4.8118 4.8213 5.0875 5.1002 5.2898 5.3124 5.3838 5.3958 5.5143 5.5876 5.9943 6.0126 6.3590 6.3834 6.3905 6.4589 6.4728 6.5057 6.5822 6.6925 7.5082 7.7111 7.7169 7.8732 8.3769 8.3903 8.6384 8.6629 9.1693 9.5084 10.4338 10.5423 11.3120 11.3150 11.3164 11.4522 11.9524 12.1459 12.5510 12.5829 13.0169 13.2636 14.5885 14.6329 14.8774 15.4045 15.5441 17.1250 17.4382 18.5711 18.8742 19.0780 19.2519 19.4721 20.7181 21.1176 21.3917 21.5785 22.0467 22.3312 23.0968 23.4288 23.6675 23.6978 23.9880 24.7174 24.7306 24.7411 25.2702 25.6196 26.6446 26.6806 26.9887 27.1262 27.1625 27.6976 28.0313 28.0664 28.0992 28.1928 28.7115 28.7304 29.0110 29.1516 29.4188 29.4777 30.0848 30.1354 30.2621 30.3905 30.5981 30.6433 30.8706 30.9957 31.5972 31.6721 31.8353 31.8500 32.2555 32.5763 32.7570 33.7702 33.8390 34.2922 34.3349 34.4338 34.9016 35.1355 35.1434 35.1726 35.2958 35.3641 35.8744 36.1537 36.4154 36.4464 36.7654 36.9474 37.1104 37.4215 37.4702 37.5252 37.6444 38.2687 38.9376 39.0762 39.2724 39.3023 39.4954 39.5987 39.7807 40.0585 40.1696 40.7435 41.0744 41.2928 42.0500 42.2545 42.4134 42.5510 43.0572 43.9847 44.0581 44.2932 44.3682 44.6510 44.7883 44.7911 44.9431 44.9435 45.3747 45.4050 45.9732 46.1531 46.3047 46.7140 46.7358 47.1250 47.1328 47.4660 48.0589 48.6361 48.7596 48.8154 48.8868 49.2057 49.3099 49.3234 49.3717 49.6032 49.8959 49.9304 50.3291 50.3937 50.5822 50.9933 51.2508 51.3657 51.4885 51.6994 51.7064 51.8322 k = 0.0000-0.5774-0.5000 ( 4152 PWs) bands (ev): -22.8647 -22.8618 -22.2086 -22.2071 -22.0591 -22.0581 -20.9935 -20.9923 -20.7584 -20.7570 -20.0639 -20.0636 -18.9443 -18.9433 -18.1834 -18.1833 -17.8094 -17.8065 -17.5230 -17.5213 -17.3775 -17.3764 -15.5694 -15.5667 -15.5153 -15.5133 -14.2853 -14.2838 -14.1049 -14.1038 -13.9311 -13.9306 -13.6339 -13.6324 -12.5604 -12.5565 -11.6708 -11.6691 -11.5171 -11.5159 -11.3347 -11.3325 -10.7570 -10.7557 -10.0387 -10.0340 -9.9140 -9.9125 -9.6133 -9.6112 -7.7427 -7.7398 -7.7074 -7.7062 -7.5751 -7.5727 -7.3606 -7.3594 -6.9619 -6.9613 -6.4283 -6.4254 -6.2152 -6.2126 -6.0741 -6.0716 -5.9756 -5.9751 -5.3456 -5.3430 -5.2197 -5.2196 -4.9466 -4.9444 -4.9032 -4.9027 -4.4248 -4.4245 -3.4056 -3.4032 -2.6760 -2.6735 -2.5429 -2.5376 -2.3801 -2.3780 -2.3590 -2.3564 -2.3210 -2.3158 -1.6262 -1.6242 -1.3613 -1.3574 -1.2674 -1.2655 -1.1000 -1.0994 -0.8173 -0.8130 -0.4700 -0.4682 -0.3561 -0.3546 -0.1980 -0.1954 0.8601 0.8618 1.0365 1.0381 1.4859 1.4867 1.7367 1.7383 1.7653 1.7667 2.0818 2.0841 2.9108 2.9130 4.8158 4.8175 5.0930 5.0946 5.3002 5.3031 5.3950 5.3982 5.5437 5.5457 6.0026 6.0051 6.3754 6.3765 6.4382 6.4388 6.4812 6.4824 6.6231 6.6238 7.6091 7.6104 7.7946 7.7960 8.3843 8.3860 8.6516 8.6531 9.3323 9.3361 10.4883 10.4905 11.3136 11.3155 11.3827 11.3846 12.0417 12.0452 12.5677 12.5706 13.2536 13.2612 14.7347 14.7399 15.4884 15.4962 15.6296 15.6417 18.5510 18.5574 18.8230 18.8370 19.1746 19.1795 19.8252 19.8363 22.1126 22.1185 22.1663 22.1702 23.2229 23.2294 23.7813 23.7862 24.7828 24.7886 24.9220 24.9283 25.6305 25.6392 25.7324 25.7383 27.1226 27.1266 27.6385 27.6433 28.1431 28.1457 28.5442 28.5511 28.8633 28.8683 29.2477 29.2672 29.5040 29.5083 30.3781 30.3845 30.8090 30.8136 30.8507 30.8580 31.0789 31.0819 31.1688 31.1762 31.3599 31.3701 31.7721 31.7917 32.2468 32.2530 33.6978 33.7129 34.6580 34.6659 34.8131 34.8170 35.4051 35.4096 35.8403 35.8481 35.9141 35.9149 36.5162 36.5195 37.3662 37.3679 37.6236 37.6361 37.7386 37.7457 38.4068 38.4177 38.6565 38.6641 39.0350 39.0455 39.0992 39.1160 40.1045 40.1274 40.1359 40.1791 41.2214 41.2260 41.9325 41.9456 42.2701 42.2745 43.4824 43.4905 44.2642 44.2670 44.6144 44.6237 44.9471 44.9514 45.1658 45.1727 45.4472 45.4521 45.6839 45.6973 46.7974 46.8023 47.0642 47.0825 47.5913 47.5996 47.8705 47.8781 48.5730 48.5765 48.8794 48.9010 49.0195 49.0342 49.7417 49.7465 49.8515 49.8594 50.3991 50.4036 50.6395 50.6515 50.8070 50.8184 51.6438 51.6525 51.7800 51.7934 k = 0.5000-0.2887 0.0000 ( 4228 PWs) bands (ev): -22.6540 -22.6532 -22.6475 -22.6470 -22.0386 -22.0381 -22.0287 -22.0285 -20.4385 -20.4381 -20.3961 -20.3956 -18.3167 -18.3166 -18.3101 -18.3099 -17.6457 -17.6453 -17.6318 -17.6314 -16.2413 -16.2411 -16.2335 -16.2333 -15.4035 -15.4031 -15.3760 -15.3758 -14.0173 -14.0170 -13.9942 -13.9938 -12.9154 -12.9148 -12.9102 -12.9095 -11.6162 -11.6160 -11.5916 -11.5912 -11.1787 -11.1777 -11.1758 -11.1746 -10.1329 -10.1318 -10.1269 -10.1259 -7.8644 -7.8638 -7.8546 -7.8542 -7.7179 -7.7174 -7.7061 -7.7055 -7.2632 -7.2627 -7.2416 -7.2409 -6.1788 -6.1743 -6.1438 -6.1419 -6.1305 -6.1298 -6.1115 -6.1081 -5.1136 -5.1131 -5.1043 -5.1038 -4.9890 -4.9886 -4.9712 -4.9709 -3.8506 -3.8502 -3.8247 -3.8243 -2.7692 -2.7692 -2.7545 -2.7539 -2.4528 -2.4476 -2.4430 -2.4373 -2.1745 -2.1738 -2.1715 -2.1704 -1.4523 -1.4469 -1.4221 -1.4166 -1.1014 -1.1007 -1.0903 -1.0891 -0.4574 -0.4573 -0.4498 -0.4487 0.5287 0.5290 0.7032 0.7037 0.9568 0.9571 1.0287 1.0293 1.7884 1.7930 1.8060 1.8107 2.4847 2.4849 2.5423 2.5427 4.9439 4.9487 4.9544 4.9594 5.4380 5.4408 5.4609 5.4636 5.7476 5.7513 5.7598 5.7642 6.2837 6.2847 6.3770 6.3795 6.5215 6.5260 6.5624 6.5649 7.6498 7.6511 7.8291 7.8304 8.5254 8.5302 8.5399 8.5448 9.9277 9.9283 10.2456 10.2460 11.0700 11.0742 11.0972 11.1015 12.1793 12.1811 12.3053 12.3075 13.7257 13.7264 13.8657 13.8666 15.5232 15.5236 16.9817 16.9819 17.3883 17.3886 18.7455 18.7463 20.0763 20.0772 20.2830 20.2835 21.9099 21.9110 22.8531 22.8534 23.3777 23.3781 23.7886 23.7889 24.3444 24.3452 24.4654 24.4660 25.1008 25.1017 25.2825 25.2831 26.9815 26.9819 27.5249 27.5253 28.1213 28.1220 28.5648 28.5660 29.0904 29.0911 29.1080 29.1089 29.5138 29.5146 29.8602 29.8607 29.9620 29.9632 30.4828 30.4834 30.9270 30.9275 31.3847 31.3861 32.0980 32.0987 33.1535 33.1542 33.6785 33.6793 34.0248 34.0261 34.1042 34.1051 34.9094 34.9099 35.4419 35.4424 35.7335 35.7343 35.9944 35.9947 36.4963 36.4974 36.6149 36.6154 37.1071 37.1077 37.5721 37.5724 38.1977 38.1988 38.8727 38.8729 39.6730 39.6734 39.9443 39.9452 40.0767 40.0775 40.9667 40.9684 41.1084 41.1095 41.2103 41.2109 42.2630 42.2635 43.1442 43.1450 43.4316 43.4330 44.9642 44.9645 45.3490 45.3499 45.8437 45.8441 46.0976 46.0982 46.2457 46.2463 46.3443 46.3445 47.0208 47.0215 47.2278 47.2279 47.6213 47.6216 47.9999 48.0004 48.4895 48.4899 48.5431 48.5434 49.4447 49.4451 49.9141 49.9144 49.9383 49.9386 50.5147 50.5151 50.8118 50.8121 50.8667 50.8668 51.5500 51.5504 k =-0.5000-0.2887 0.0000 ( 4228 PWs) bands (ev): -22.6540 -22.6532 -22.6475 -22.6470 -22.0386 -22.0381 -22.0287 -22.0285 -20.4385 -20.4381 -20.3961 -20.3957 -18.3167 -18.3166 -18.3101 -18.3099 -17.6457 -17.6453 -17.6319 -17.6314 -16.2412 -16.2410 -16.2334 -16.2332 -15.4036 -15.4031 -15.3760 -15.3758 -14.0177 -14.0173 -13.9945 -13.9941 -12.9152 -12.9145 -12.9099 -12.9093 -11.6157 -11.6155 -11.5911 -11.5907 -11.1793 -11.1783 -11.1763 -11.1752 -10.1331 -10.1320 -10.1271 -10.1260 -7.8637 -7.8631 -7.8540 -7.8536 -7.7183 -7.7178 -7.7067 -7.7062 -7.2629 -7.2624 -7.2414 -7.2406 -6.1774 -6.1728 -6.1411 -6.1394 -6.1323 -6.1316 -6.1145 -6.1111 -5.1137 -5.1132 -5.1042 -5.1038 -4.9896 -4.9892 -4.9717 -4.9715 -3.8513 -3.8510 -3.8254 -3.8250 -2.7693 -2.7693 -2.7546 -2.7541 -2.4532 -2.4480 -2.4435 -2.4377 -2.1756 -2.1749 -2.1726 -2.1715 -1.4529 -1.4475 -1.4228 -1.4174 -1.0926 -1.0918 -1.0820 -1.0807 -0.4591 -0.4589 -0.4516 -0.4505 0.5219 0.5223 0.6893 0.6898 0.9613 0.9617 1.0454 1.0458 1.7698 1.7744 1.7948 1.7994 2.5009 2.5011 2.5600 2.5604 4.9410 4.9459 4.9511 4.9561 5.4470 5.4497 5.4649 5.4675 5.7612 5.7647 5.7746 5.7787 6.2691 6.2693 6.3824 6.3844 6.5093 6.5140 6.5361 6.5388 7.6486 7.6498 7.8279 7.8291 8.5288 8.5335 8.5442 8.5490 9.9550 9.9556 10.2748 10.2754 11.0121 11.0166 11.0465 11.0511 12.0674 12.0696 12.2014 12.2037 13.9681 13.9683 14.2798 14.2806 15.5933 15.5934 16.4300 16.4305 17.0090 17.0091 18.9219 18.9224 20.3939 20.3946 20.5087 20.5090 21.7819 21.7829 22.6534 22.6536 23.4639 23.4647 23.5505 23.5509 24.1694 24.1701 24.5321 24.5334 25.6244 25.6250 25.9407 25.9409 27.2386 27.2389 27.2710 27.2719 27.5758 27.5761 28.0819 28.0827 28.4927 28.4936 28.7510 28.7519 29.4739 29.4745 30.0998 30.1006 30.3252 30.3266 30.4111 30.4118 31.0989 31.0997 31.6073 31.6083 32.4919 32.4928 33.1131 33.1143 33.4561 33.4563 34.2633 34.2642 34.3783 34.3786 34.7967 34.7977 35.2114 35.2118 35.6446 35.6450 36.1287 36.1294 36.5128 36.5132 36.6666 36.6670 37.3136 37.3142 37.5390 37.5396 38.0311 38.0323 39.2266 39.2269 39.5938 39.5944 39.9178 39.9182 40.3578 40.3597 40.6411 40.6434 40.7625 40.7636 41.2078 41.2080 42.3255 42.3262 43.0216 43.0223 43.1425 43.1438 45.0412 45.0413 45.2023 45.2027 45.4235 45.4242 46.0069 46.0073 46.2950 46.2959 46.4918 46.4921 46.9867 46.9874 47.3287 47.3288 47.6662 47.6665 48.0276 48.0281 48.5372 48.5374 49.2413 49.2418 49.5197 49.5200 49.9072 49.9080 49.9848 49.9850 50.5364 50.5368 50.6651 50.6662 51.6460 51.6465 51.8648 51.8652 k = 0.5000-0.2887-0.5000 ( 4152 PWs) bands (ev): -22.6508 -22.6493 -22.6485 -22.6474 -22.0350 -22.0337 -22.0327 -22.0318 -20.4175 -20.4167 -20.4162 -20.4150 -18.3130 -18.3127 -18.3117 -18.3114 -17.6389 -17.6379 -17.6376 -17.6364 -16.2365 -16.2363 -16.2361 -16.2360 -15.3914 -15.3895 -15.3881 -15.3866 -14.0059 -14.0051 -14.0044 -14.0039 -12.9138 -12.9123 -12.9114 -12.9100 -11.6052 -11.6036 -11.6026 -11.6007 -11.1772 -11.1756 -11.1753 -11.1736 -10.1320 -10.1305 -10.1278 -10.1264 -7.8603 -7.8582 -7.8578 -7.8559 -7.7122 -7.7114 -7.7094 -7.7084 -7.2534 -7.2520 -7.2507 -7.2488 -6.1588 -6.1575 -6.1557 -6.1537 -6.1234 -6.1234 -6.1211 -6.1202 -5.1086 -5.1084 -5.1082 -5.1078 -4.9820 -4.9800 -4.9796 -4.9777 -3.8390 -3.8382 -3.8368 -3.8358 -2.7637 -2.7620 -2.7616 -2.7594 -2.4496 -2.4450 -2.4446 -2.4389 -2.1739 -2.1724 -2.1723 -2.1704 -1.4369 -1.4354 -1.4318 -1.4294 -1.0977 -1.0955 -1.0940 -1.0912 -0.4549 -0.4536 -0.4527 -0.4505 0.6206 0.6216 0.6229 0.6234 0.9827 0.9838 0.9841 0.9857 1.7957 1.7964 1.8004 1.8019 2.5125 2.5144 2.5146 2.5170 4.9483 4.9493 4.9536 4.9554 5.4499 5.4518 5.4530 5.4556 5.7529 5.7552 5.7567 5.7596 6.3367 6.3375 6.3382 6.3391 6.5322 6.5327 6.5357 6.5370 7.7395 7.7399 7.7406 7.7423 8.5331 8.5341 8.5375 8.5394 10.0818 10.0838 10.0856 10.0874 11.0829 11.0847 11.0871 11.0896 12.2374 12.2386 12.2443 12.2465 13.8563 13.8576 13.8925 13.8941 16.5137 16.5149 16.5956 16.5970 17.3979 17.3983 17.4283 17.4289 19.9294 19.9300 19.9856 19.9861 22.7159 22.7168 22.7500 22.7510 23.6853 23.6856 23.8519 23.8524 24.5349 24.5353 24.7724 24.7730 25.8943 25.8949 25.9577 25.9579 26.6481 26.6487 26.6630 26.6635 27.7907 27.7912 27.8195 27.8208 28.6953 28.6957 28.8778 28.8783 29.2309 29.2314 29.4273 29.4279 30.1986 30.1990 30.2909 30.2914 31.3785 31.3786 31.4041 31.4043 33.5162 33.5171 33.6329 33.6334 34.0085 34.0090 34.2120 34.2130 34.4964 34.4965 34.6747 34.6749 35.4921 35.4930 35.5247 35.5250 35.9024 35.9030 36.2116 36.2121 36.8188 36.8195 37.0988 37.1001 37.4726 37.4739 37.4910 37.4923 39.0365 39.0370 39.2599 39.2600 39.8339 39.8352 39.9044 39.9058 40.7893 40.7907 41.1050 41.1057 41.5574 41.5579 42.0083 42.0087 43.0335 43.0338 43.3196 43.3200 45.0808 45.0813 45.4765 45.4770 45.7598 45.7599 45.9491 45.9492 46.2604 46.2606 46.7328 46.7331 47.0597 47.0599 47.4143 47.4145 47.6712 47.6715 47.7944 47.7944 48.4761 48.4764 48.5588 48.5593 49.4726 49.4731 49.5874 49.5878 50.4096 50.4100 50.5102 50.5108 50.9293 50.9295 51.2439 51.2442 51.7728 51.7737 k =-0.5000-0.2887-0.5000 ( 4152 PWs) bands (ev): -22.6508 -22.6493 -22.6485 -22.6474 -22.0350 -22.0337 -22.0327 -22.0318 -20.4176 -20.4166 -20.4162 -20.4150 -18.3132 -18.3129 -18.3116 -18.3112 -17.6389 -17.6379 -17.6376 -17.6365 -16.2364 -16.2362 -16.2361 -16.2360 -15.3914 -15.3896 -15.3882 -15.3867 -14.0062 -14.0054 -14.0046 -14.0043 -12.9135 -12.9121 -12.9111 -12.9097 -11.6047 -11.6032 -11.6021 -11.6003 -11.1777 -11.1761 -11.1759 -11.1741 -10.1322 -10.1307 -10.1280 -10.1266 -7.8596 -7.8575 -7.8572 -7.8553 -7.7125 -7.7117 -7.7102 -7.7092 -7.2529 -7.2516 -7.2506 -7.2487 -6.1566 -6.1551 -6.1530 -6.1511 -6.1261 -6.1256 -6.1242 -6.1237 -5.1086 -5.1084 -5.1082 -5.1078 -4.9828 -4.9807 -4.9799 -4.9780 -3.8397 -3.8390 -3.8376 -3.8365 -2.7638 -2.7621 -2.7617 -2.7594 -2.4501 -2.4455 -2.4449 -2.4393 -2.1749 -2.1735 -2.1734 -2.1715 -1.4375 -1.4360 -1.4325 -1.4301 -1.0892 -1.0870 -1.0854 -1.0827 -0.4566 -0.4553 -0.4544 -0.4522 0.6107 0.6116 0.6130 0.6137 0.9923 0.9934 0.9937 0.9953 1.7814 1.7822 1.7856 1.7873 2.5295 2.5313 2.5317 2.5340 4.9455 4.9466 4.9502 4.9522 5.4562 5.4584 5.4590 5.4618 5.7673 5.7695 5.7708 5.7737 6.3315 6.3322 6.3324 6.3331 6.5135 6.5141 6.5174 6.5187 7.7380 7.7383 7.7398 7.7412 8.5368 8.5379 8.5413 8.5431 10.1106 10.1119 10.1135 10.1160 11.0287 11.0307 11.0335 11.0359 12.1308 12.1318 12.1360 12.1386 14.2063 14.2077 14.2450 14.2464 16.2880 16.2889 16.4053 16.4065 17.1367 17.1372 17.2272 17.2276 20.3306 20.3309 20.3437 20.3440 22.3764 22.3767 22.3880 22.3890 23.7301 23.7302 23.9419 23.9423 24.8762 24.8768 25.1519 25.1521 25.8780 25.8786 26.2215 26.2222 26.6433 26.6438 27.0440 27.0442 27.3989 27.3997 27.5091 27.5097 27.9997 28.0014 28.1401 28.1412 29.3090 29.3094 29.3703 29.3710 30.3801 30.3806 30.4257 30.4259 31.7909 31.7911 31.8092 31.8096 33.5019 33.5029 33.6096 33.6104 33.9806 33.9811 34.2360 34.2362 34.5865 34.5872 34.8662 34.8666 35.5297 35.5303 35.6056 35.6060 35.9261 35.9263 35.9733 35.9739 36.6660 36.6668 37.1157 37.1172 37.3525 37.3534 37.6601 37.6615 39.1814 39.1814 39.4465 39.4473 39.8802 39.8807 39.9300 39.9304 40.5119 40.5136 40.5963 40.5975 41.7904 41.7907 42.1591 42.1595 42.8265 42.8266 43.1201 43.1205 45.0468 45.0471 45.1744 45.1749 45.2493 45.2494 45.7519 45.7521 46.6686 46.6688 46.8994 46.9000 47.0486 47.0490 47.6511 47.6513 47.9357 47.9359 48.0599 48.0601 48.6643 48.6648 48.7851 48.7855 49.3340 49.3347 49.6969 49.6970 50.2265 50.2272 50.3623 50.3629 50.9935 50.9939 51.6023 51.6024 52.0149 52.0155 the Fermi energy is 40.2035 ev ! total energy = -5163.26622310 Ry Harris-Foulkes estimate = -5163.26622322 Ry estimated scf accuracy < 0.00000015 Ry The total energy is the sum of the following terms: one-electron contribution = -5140.40075901 Ry hartree contribution = 3368.57852563 Ry xc contribution = -1666.63556158 Ry ewald contribution = -1724.80842815 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell convergence has been achieved in 65 iterations Writing output data file Guallium.save init_run : 56.93s CPU 57.69s WALL ( 1 calls) electrons : 8654.52s CPU 8756.85s WALL ( 1 calls) Called by init_run: wfcinit : 54.61s CPU 55.30s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 7511.57s CPU 7607.83s WALL ( 65 calls) sum_band : 1034.88s CPU 1040.58s WALL ( 65 calls) v_of_rho : 8.70s CPU 8.72s WALL ( 66 calls) newd : 98.54s CPU 98.71s WALL ( 66 calls) mix_rho : 1.76s CPU 1.76s WALL ( 65 calls) Called by c_bands: init_us_2 : 20.78s CPU 20.97s WALL ( 2096 calls) cegterg : 7344.23s CPU 7427.49s WALL ( 1040 calls) Called by *egterg: h_psi : 3692.89s CPU 3699.25s WALL ( 3486 calls) s_psi : 739.03s CPU 740.00s WALL ( 3486 calls) g_psi : 35.58s CPU 35.69s WALL ( 2430 calls) cdiaghg : 1186.61s CPU 1188.10s WALL ( 3470 calls) Called by h_psi: add_vuspsi : 740.67s CPU 741.60s WALL ( 3486 calls) General routines calbec : 1039.82s CPU 1041.18s WALL ( 4526 calls) fft : 4.10s CPU 4.14s WALL ( 1646 calls) fftw : 2522.66s CPU 2527.40s WALL ( 1684074 calls) davcio : 0.08s CPU 17.00s WALL ( 3136 calls) PWSCF : 2h25m CPU 2h26m WALL This run was terminated on: 17:23:24 27Oct2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=