Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 7 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 Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 140 58 15 9250 2454 350 Max 141 59 16 9257 2494 356 Sum 10131 4215 1147 666243 178019 25519 bravais-lattice index = 14 lattice parameter (alat) = 15.9952 a.u. unit-cell volume = 2403.0255 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.995208 celldm(2)= 0.771428 celldm(3)= 0.841511 celldm(4)= 0.426364 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) = ( 0.000000 0.771428 0.000000 ) a(3) = ( 0.000000 0.358790 0.761190 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.296297 -0.611014 ) b(3) = ( 0.000000 0.000000 1.313732 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) Na 9.00 22.98980 Na( 1.00) V 13.00 50.94150 V( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3284330), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.6568660), wk = 0.0208333 k( 4) = ( 0.0000000 0.3240742 -0.1527534), wk = 0.0416667 k( 5) = ( 0.0000000 0.3240742 0.1756796), wk = 0.0416667 k( 6) = ( 0.0000000 0.3240742 -0.8096195), wk = 0.0416667 k( 7) = ( 0.0000000 0.3240742 -0.4811865), wk = 0.0416667 k( 8) = ( 0.0000000 -0.6481484 0.3055069), wk = 0.0208333 k( 9) = ( 0.0000000 -0.6481484 0.6339399), wk = 0.0416667 k( 10) = ( 0.0000000 -0.6481484 -0.3513591), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3284330), wk = 0.0416667 k( 13) = ( 0.3333333 -0.0000000 -0.6568660), wk = 0.0416667 k( 14) = ( 0.3333333 0.3240742 -0.1527534), wk = 0.0416667 k( 15) = ( 0.3333333 0.3240742 0.1756796), wk = 0.0416667 k( 16) = ( 0.3333333 0.3240742 -0.8096195), wk = 0.0416667 k( 17) = ( 0.3333333 0.3240742 -0.4811865), wk = 0.0416667 k( 18) = ( 0.3333333 -0.6481484 0.3055069), wk = 0.0416667 k( 19) = ( 0.3333333 -0.6481484 0.6339399), wk = 0.0416667 k( 20) = ( 0.3333333 -0.6481484 -0.3513591), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3284330), wk = 0.0416667 k( 22) = ( 0.3333333 -0.3240742 0.1527534), wk = 0.0416667 k( 23) = ( 0.3333333 -0.3240742 -0.1756796), wk = 0.0416667 k( 24) = ( 0.3333333 -0.3240742 0.8096195), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3240742 0.4811865), wk = 0.0416667 k( 26) = ( 0.3333333 0.6481484 -0.6339399), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0416667 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0416667 k( 22) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0416667 k( 24) = ( 0.3333333 -0.2500000 0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0416667 k( 26) = ( 0.3333333 0.5000000 -0.2500000), wk = 0.0416667 Dense grid: 666243 G-vectors FFT dimensions: ( 135, 100, 120) Smooth grid: 178019 G-vectors FFT dimensions: ( 90, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 634, 136) NL pseudopotentials 1.47 Mb ( 317, 304) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 9257) G-vector shells 0.07 Mb ( 9176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.26 Mb ( 634, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.26 Mb ( 304, 2, 136) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 113.98527, renormalised to 114.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 19.0 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 46.4 secs total energy = -828.62990307 Ry Harris-Foulkes estimate = -838.85255031 Ry estimated scf accuracy < 12.42357743 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 94.8 secs total energy = -824.79163066 Ry Harris-Foulkes estimate = -869.97960814 Ry estimated scf accuracy < 187.44955718 Ry iteration # 3 ecut= 67.00 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 147.7 secs total energy = -835.73782538 Ry Harris-Foulkes estimate = -838.60241527 Ry estimated scf accuracy < 11.54550309 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 172.4 secs total energy = -836.57198054 Ry Harris-Foulkes estimate = -836.92789810 Ry estimated scf accuracy < 1.57950366 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 4.0 total cpu time spent up to now is 210.3 secs total energy = -837.14984282 Ry Harris-Foulkes estimate = -837.34067555 Ry estimated scf accuracy < 1.34084512 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 233.6 secs total energy = -837.19590593 Ry Harris-Foulkes estimate = -837.26330563 Ry estimated scf accuracy < 0.80315779 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 257.5 secs total energy = -837.18679158 Ry Harris-Foulkes estimate = -837.21889041 Ry estimated scf accuracy < 0.46244428 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 286.2 secs total energy = -837.15789776 Ry Harris-Foulkes estimate = -837.23191842 Ry estimated scf accuracy < 0.80884650 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 1.9 total cpu time spent up to now is 312.1 secs total energy = -837.12967792 Ry Harris-Foulkes estimate = -837.21179331 Ry estimated scf accuracy < 0.52760243 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 3.5 total cpu time spent up to now is 342.8 secs total energy = -837.18929450 Ry Harris-Foulkes estimate = -837.25452395 Ry estimated scf accuracy < 1.45221347 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 1.3 total cpu time spent up to now is 368.8 secs total energy = -837.10027945 Ry Harris-Foulkes estimate = -837.26249667 Ry estimated scf accuracy < 1.92390394 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 393.2 secs total energy = -837.14392240 Ry Harris-Foulkes estimate = -837.22284446 Ry estimated scf accuracy < 0.85401281 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 417.5 secs total energy = -837.13117814 Ry Harris-Foulkes estimate = -837.20777660 Ry estimated scf accuracy < 0.41941836 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 1.0 negative rho (up, down): 2.747E-06 0.000E+00 total cpu time spent up to now is 442.2 secs total energy = -837.15480827 Ry Harris-Foulkes estimate = -837.18303463 Ry estimated scf accuracy < 0.19619881 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 3.3 negative rho (up, down): 7.757E-06 0.000E+00 total cpu time spent up to now is 470.3 secs total energy = -837.15820858 Ry Harris-Foulkes estimate = -837.19415974 Ry estimated scf accuracy < 0.21743695 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 1.0 negative rho (up, down): 1.444E-05 0.000E+00 total cpu time spent up to now is 493.6 secs total energy = -837.16918323 Ry Harris-Foulkes estimate = -837.18555465 Ry estimated scf accuracy < 0.10223757 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-05, avg # of iterations = 2.2 negative rho (up, down): 1.303E-05 0.000E+00 total cpu time spent up to now is 517.4 secs total energy = -837.16393370 Ry Harris-Foulkes estimate = -837.19916036 Ry estimated scf accuracy < 0.51804623 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-05, avg # of iterations = 1.0 negative rho (up, down): 1.320E-05 0.000E+00 total cpu time spent up to now is 543.5 secs total energy = -837.17773384 Ry Harris-Foulkes estimate = -837.18128768 Ry estimated scf accuracy < 0.02483450 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 3.8 negative rho (up, down): 1.403E-05 0.000E+00 total cpu time spent up to now is 577.3 secs total energy = -837.17090525 Ry Harris-Foulkes estimate = -837.19017831 Ry estimated scf accuracy < 0.22170192 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 1.0 negative rho (up, down): 1.526E-05 0.000E+00 total cpu time spent up to now is 604.1 secs total energy = -837.17751730 Ry Harris-Foulkes estimate = -837.18116080 Ry estimated scf accuracy < 0.01682129 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.7 negative rho (up, down): 8.842E-06 0.000E+00 total cpu time spent up to now is 636.7 secs total energy = -837.17036018 Ry Harris-Foulkes estimate = -837.18796059 Ry estimated scf accuracy < 0.13802696 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 2.7 negative rho (up, down): 1.288E-05 0.000E+00 total cpu time spent up to now is 663.8 secs total energy = -837.17794010 Ry Harris-Foulkes estimate = -837.18116307 Ry estimated scf accuracy < 0.01683690 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.0 negative rho (up, down): 1.292E-05 0.000E+00 total cpu time spent up to now is 691.7 secs total energy = -837.17590828 Ry Harris-Foulkes estimate = -837.18536032 Ry estimated scf accuracy < 0.12017515 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 1.0 negative rho (up, down): 1.401E-05 0.000E+00 total cpu time spent up to now is 715.9 secs total energy = -837.17994292 Ry Harris-Foulkes estimate = -837.18162143 Ry estimated scf accuracy < 0.01642154 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.1 negative rho (up, down): 1.471E-05 0.000E+00 total cpu time spent up to now is 739.4 secs total energy = -837.18075870 Ry Harris-Foulkes estimate = -837.18101198 Ry estimated scf accuracy < 0.00213691 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 5.0 negative rho (up, down): 1.418E-05 0.000E+00 total cpu time spent up to now is 772.0 secs total energy = -837.18079446 Ry Harris-Foulkes estimate = -837.18153420 Ry estimated scf accuracy < 0.00664010 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 2.5 negative rho (up, down): 1.399E-05 0.000E+00 total cpu time spent up to now is 797.6 secs total energy = -837.18101948 Ry Harris-Foulkes estimate = -837.18121534 Ry estimated scf accuracy < 0.00149613 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 negative rho (up, down): 1.364E-05 0.000E+00 total cpu time spent up to now is 823.8 secs total energy = -837.18090970 Ry Harris-Foulkes estimate = -837.18125704 Ry estimated scf accuracy < 0.00319957 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.0 negative rho (up, down): 1.302E-05 0.000E+00 total cpu time spent up to now is 852.8 secs total energy = -837.18057056 Ry Harris-Foulkes estimate = -837.18170872 Ry estimated scf accuracy < 0.01402336 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 negative rho (up, down): 1.316E-05 0.000E+00 total cpu time spent up to now is 879.2 secs total energy = -837.18075154 Ry Harris-Foulkes estimate = -837.18128126 Ry estimated scf accuracy < 0.00440160 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.0 negative rho (up, down): 1.127E-05 0.000E+00 total cpu time spent up to now is 912.8 secs total energy = -837.18052141 Ry Harris-Foulkes estimate = -837.18173804 Ry estimated scf accuracy < 0.00930362 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.3 negative rho (up, down): 1.129E-05 0.000E+00 total cpu time spent up to now is 938.1 secs total energy = -837.18075204 Ry Harris-Foulkes estimate = -837.18136437 Ry estimated scf accuracy < 0.00521492 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 2.7 negative rho (up, down): 1.134E-05 0.000E+00 total cpu time spent up to now is 965.7 secs total energy = -837.18104201 Ry Harris-Foulkes estimate = -837.18117345 Ry estimated scf accuracy < 0.00119558 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.0 negative rho (up, down): 1.109E-05 0.000E+00 total cpu time spent up to now is 990.1 secs total energy = -837.18108650 Ry Harris-Foulkes estimate = -837.18115280 Ry estimated scf accuracy < 0.00040457 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 4.3 negative rho (up, down): 1.158E-05 0.000E+00 total cpu time spent up to now is 1024.0 secs total energy = -837.18091539 Ry Harris-Foulkes estimate = -837.18142121 Ry estimated scf accuracy < 0.01006058 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 1.8 negative rho (up, down): 1.087E-05 0.000E+00 total cpu time spent up to now is 1048.5 secs total energy = -837.18112059 Ry Harris-Foulkes estimate = -837.18115456 Ry estimated scf accuracy < 0.00022381 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 4.0 negative rho (up, down): 1.067E-05 0.000E+00 total cpu time spent up to now is 1084.9 secs total energy = -837.18109746 Ry Harris-Foulkes estimate = -837.18124125 Ry estimated scf accuracy < 0.00114009 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 1.7 negative rho (up, down): 1.053E-05 0.000E+00 total cpu time spent up to now is 1111.4 secs total energy = -837.18111992 Ry Harris-Foulkes estimate = -837.18119345 Ry estimated scf accuracy < 0.00092638 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 4.0 negative rho (up, down): 1.048E-05 0.000E+00 total cpu time spent up to now is 1142.8 secs total energy = -837.18113932 Ry Harris-Foulkes estimate = -837.18119727 Ry estimated scf accuracy < 0.00075580 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 1.0 negative rho (up, down): 1.045E-05 0.000E+00 total cpu time spent up to now is 1166.5 secs total energy = -837.18115396 Ry Harris-Foulkes estimate = -837.18117881 Ry estimated scf accuracy < 0.00024029 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 1.0 negative rho (up, down): 1.030E-05 0.000E+00 total cpu time spent up to now is 1191.8 secs total energy = -837.18116015 Ry Harris-Foulkes estimate = -837.18117760 Ry estimated scf accuracy < 0.00016305 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 1.0 negative rho (up, down): 1.017E-05 0.000E+00 total cpu time spent up to now is 1216.0 secs total energy = -837.18116222 Ry Harris-Foulkes estimate = -837.18117499 Ry estimated scf accuracy < 0.00008294 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 2.0 negative rho (up, down): 1.002E-05 0.000E+00 total cpu time spent up to now is 1242.2 secs total energy = -837.18114813 Ry Harris-Foulkes estimate = -837.18119038 Ry estimated scf accuracy < 0.00038888 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 1.3 negative rho (up, down): 1.019E-05 0.000E+00 total cpu time spent up to now is 1266.7 secs total energy = -837.18115371 Ry Harris-Foulkes estimate = -837.18118798 Ry estimated scf accuracy < 0.00023282 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 1.0 negative rho (up, down): 1.011E-05 0.000E+00 total cpu time spent up to now is 1289.6 secs total energy = -837.18116285 Ry Harris-Foulkes estimate = -837.18117882 Ry estimated scf accuracy < 0.00030499 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 1.0 negative rho (up, down): 1.011E-05 0.000E+00 total cpu time spent up to now is 1313.2 secs total energy = -837.18116827 Ry Harris-Foulkes estimate = -837.18117343 Ry estimated scf accuracy < 0.00003043 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 1.6 negative rho (up, down): 1.007E-05 0.000E+00 total cpu time spent up to now is 1337.9 secs total energy = -837.18116757 Ry Harris-Foulkes estimate = -837.18117505 Ry estimated scf accuracy < 0.00004975 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 1.1 negative rho (up, down): 1.004E-05 0.000E+00 total cpu time spent up to now is 1363.7 secs total energy = -837.18116496 Ry Harris-Foulkes estimate = -837.18117857 Ry estimated scf accuracy < 0.00019038 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 1.0 negative rho (up, down): 1.001E-05 0.000E+00 total cpu time spent up to now is 1387.7 secs total energy = -837.18117023 Ry Harris-Foulkes estimate = -837.18117238 Ry estimated scf accuracy < 0.00001572 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 5.1 negative rho (up, down): 9.950E-06 0.000E+00 total cpu time spent up to now is 1422.2 secs total energy = -837.18116446 Ry Harris-Foulkes estimate = -837.18118024 Ry estimated scf accuracy < 0.00022470 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.1 negative rho (up, down): 9.923E-06 0.000E+00 total cpu time spent up to now is 1447.0 secs total energy = -837.18117064 Ry Harris-Foulkes estimate = -837.18117246 Ry estimated scf accuracy < 0.00001046 Ry iteration # 52 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 4.1 negative rho (up, down): 9.866E-06 0.000E+00 total cpu time spent up to now is 1480.9 secs total energy = -837.18116816 Ry Harris-Foulkes estimate = -837.18117644 Ry estimated scf accuracy < 0.00009198 Ry iteration # 53 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 1.2 negative rho (up, down): 9.872E-06 0.000E+00 total cpu time spent up to now is 1506.0 secs total energy = -837.18117078 Ry Harris-Foulkes estimate = -837.18117274 Ry estimated scf accuracy < 0.00001688 Ry iteration # 54 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 2.0 negative rho (up, down): 9.908E-06 0.000E+00 total cpu time spent up to now is 1532.1 secs total energy = -837.18117135 Ry Harris-Foulkes estimate = -837.18117298 Ry estimated scf accuracy < 0.00001276 Ry iteration # 55 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 1.0 negative rho (up, down): 9.862E-06 0.000E+00 total cpu time spent up to now is 1555.8 secs total energy = -837.18117186 Ry Harris-Foulkes estimate = -837.18117232 Ry estimated scf accuracy < 0.00000536 Ry iteration # 56 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-09, avg # of iterations = 3.6 negative rho (up, down): 9.865E-06 0.000E+00 total cpu time spent up to now is 1583.2 secs total energy = -837.18117159 Ry Harris-Foulkes estimate = -837.18117307 Ry estimated scf accuracy < 0.00001000 Ry iteration # 57 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-09, avg # of iterations = 1.2 negative rho (up, down): 9.836E-06 0.000E+00 total cpu time spent up to now is 1606.8 secs total energy = -837.18117192 Ry Harris-Foulkes estimate = -837.18117265 Ry estimated scf accuracy < 0.00000502 Ry iteration # 58 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.1 negative rho (up, down): 9.802E-06 0.000E+00 total cpu time spent up to now is 1632.6 secs total energy = -837.18117165 Ry Harris-Foulkes estimate = -837.18117287 Ry estimated scf accuracy < 0.00001690 Ry iteration # 59 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.4 negative rho (up, down): 9.769E-06 0.000E+00 total cpu time spent up to now is 1657.3 secs total energy = -837.18117105 Ry Harris-Foulkes estimate = -837.18117369 Ry estimated scf accuracy < 0.00002228 Ry iteration # 60 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 9.785E-06 0.000E+00 total cpu time spent up to now is 1682.7 secs total energy = -837.18117204 Ry Harris-Foulkes estimate = -837.18117261 Ry estimated scf accuracy < 0.00000689 Ry iteration # 61 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 9.755E-06 0.000E+00 total cpu time spent up to now is 1706.3 secs total energy = -837.18117204 Ry Harris-Foulkes estimate = -837.18117276 Ry estimated scf accuracy < 0.00000465 Ry iteration # 62 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-09, avg # of iterations = 1.0 negative rho (up, down): 9.756E-06 0.000E+00 total cpu time spent up to now is 1731.6 secs total energy = -837.18117228 Ry Harris-Foulkes estimate = -837.18117247 Ry estimated scf accuracy < 0.00000223 Ry iteration # 63 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.0 negative rho (up, down): 9.756E-06 0.000E+00 total cpu time spent up to now is 1756.1 secs total energy = -837.18117224 Ry Harris-Foulkes estimate = -837.18117257 Ry estimated scf accuracy < 0.00000256 Ry iteration # 64 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.0 negative rho (up, down): 9.748E-06 0.000E+00 total cpu time spent up to now is 1781.1 secs total energy = -837.18117211 Ry Harris-Foulkes estimate = -837.18117250 Ry estimated scf accuracy < 0.00000167 Ry iteration # 65 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 4.9 negative rho (up, down): 9.780E-06 0.000E+00 total cpu time spent up to now is 1813.5 secs total energy = -837.18117014 Ry Harris-Foulkes estimate = -837.18117468 Ry estimated scf accuracy < 0.00011148 Ry iteration # 66 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 4.8 negative rho (up, down): 9.765E-06 0.000E+00 total cpu time spent up to now is 1842.0 secs total energy = -837.18117233 Ry Harris-Foulkes estimate = -837.18117241 Ry estimated scf accuracy < 0.00000049 Ry iteration # 67 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 4.5 negative rho (up, down): 9.755E-06 0.000E+00 total cpu time spent up to now is 1872.7 secs total energy = -837.18117236 Ry Harris-Foulkes estimate = -837.18117249 Ry estimated scf accuracy < 0.00000094 Ry iteration # 68 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 1.0 negative rho (up, down): 9.750E-06 0.000E+00 total cpu time spent up to now is 1898.0 secs total energy = -837.18117240 Ry Harris-Foulkes estimate = -837.18117245 Ry estimated scf accuracy < 0.00000068 Ry iteration # 69 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 1.0 negative rho (up, down): 9.746E-06 0.000E+00 total cpu time spent up to now is 1922.2 secs total energy = -837.18117241 Ry Harris-Foulkes estimate = -837.18117245 Ry estimated scf accuracy < 0.00000023 Ry iteration # 70 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 negative rho (up, down): 9.748E-06 0.000E+00 total cpu time spent up to now is 1946.5 secs total energy = -837.18117240 Ry Harris-Foulkes estimate = -837.18117246 Ry estimated scf accuracy < 0.00000060 Ry iteration # 71 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.2 negative rho (up, down): 9.744E-06 0.000E+00 total cpu time spent up to now is 1970.6 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000005 Ry iteration # 72 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 4.9 negative rho (up, down): 9.748E-06 0.000E+00 total cpu time spent up to now is 2008.4 secs total energy = -837.18117240 Ry Harris-Foulkes estimate = -837.18117247 Ry estimated scf accuracy < 0.00000065 Ry iteration # 73 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 9.748E-06 0.000E+00 total cpu time spent up to now is 2032.6 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000006 Ry iteration # 74 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 3.9 negative rho (up, down): 9.751E-06 0.000E+00 total cpu time spent up to now is 2062.6 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000007 Ry iteration # 75 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 9.751E-06 0.000E+00 total cpu time spent up to now is 2087.1 secs total energy = -837.18117242 Ry Harris-Foulkes estimate = -837.18117245 Ry estimated scf accuracy < 0.00000079 Ry iteration # 76 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 3.0 negative rho (up, down): 9.752E-06 0.000E+00 total cpu time spent up to now is 2112.9 secs total energy = -837.18117242 Ry Harris-Foulkes estimate = -837.18117245 Ry estimated scf accuracy < 0.00000023 Ry iteration # 77 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 3.0 negative rho (up, down): 9.753E-06 0.000E+00 total cpu time spent up to now is 2138.2 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000008 Ry iteration # 78 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.4 negative rho (up, down): 9.751E-06 0.000E+00 total cpu time spent up to now is 2165.3 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000012 Ry iteration # 79 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 9.750E-06 0.000E+00 total cpu time spent up to now is 2188.8 secs total energy = -837.18117244 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000001 Ry iteration # 80 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.2 negative rho (up, down): 9.753E-06 0.000E+00 total cpu time spent up to now is 2218.0 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000012 Ry iteration # 81 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.3 negative rho (up, down): 9.751E-06 0.000E+00 total cpu time spent up to now is 2247.3 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000008 Ry iteration # 82 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.9 negative rho (up, down): 9.751E-06 0.000E+00 total cpu time spent up to now is 2277.0 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000003 Ry iteration # 83 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.8 negative rho (up, down): 9.753E-06 0.000E+00 total cpu time spent up to now is 2304.8 secs total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000004 Ry iteration # 84 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.7 negative rho (up, down): 9.755E-06 0.000E+00 total cpu time spent up to now is 2329.2 secs total energy = -837.18117244 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000002 Ry iteration # 85 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.1 negative rho (up, down): 9.753E-06 0.000E+00 total cpu time spent up to now is 2351.2 secs total energy = -837.18117244 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 0.00000001 Ry iteration # 86 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 negative rho (up, down): 9.753E-06 0.000E+00 total cpu time spent up to now is 2373.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22261 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4075 -21.4075 -21.4069 -21.4069 -21.1837 -21.1837 -21.1831 -21.1831 -21.0956 -21.0956 -21.0953 -21.0953 -20.0049 -20.0049 -19.9848 -19.9848 -16.0998 -16.0998 -16.0966 -16.0966 -15.6173 -15.6173 -15.5025 -15.5025 -15.2418 -15.2418 -15.1830 -15.1830 -15.1650 -15.1650 -15.0462 -15.0462 -8.9090 -8.9090 -8.7584 -8.7584 -5.2426 -5.2426 -5.1223 -5.1223 -4.5821 -4.5821 -4.3796 -4.3796 -4.2587 -4.2587 -4.0819 -4.0819 -2.4374 -2.4374 -2.4286 -2.4286 -2.3339 -2.3339 -2.2210 -2.2210 -2.0340 -2.0340 -1.9722 -1.9722 -1.8290 -1.8290 -1.8220 -1.8220 -1.6728 -1.6728 -1.6351 -1.6351 -1.3459 -1.3459 -1.0415 -1.0415 -0.7079 -0.7079 -0.6992 -0.6992 -0.6701 -0.6701 -0.6305 -0.6305 -0.4275 -0.4275 -0.3906 -0.3906 -0.2427 -0.2427 -0.0595 -0.0595 -0.0521 -0.0521 0.0060 0.0060 0.1848 0.1848 0.2886 0.2886 1.0827 1.0827 1.1821 1.1821 1.3101 1.3101 1.5483 1.5483 1.6768 1.6768 1.7252 1.7252 1.9608 1.9608 2.0303 2.0303 2.1113 2.1113 2.2534 2.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.0623 0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3284 ( 22238 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1669 -39.1669 -38.4052 -38.4052 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1827 -21.4077 -21.4076 -21.4072 -21.4070 -21.1838 -21.1837 -21.1832 -21.1831 -21.0956 -21.0956 -21.0953 -21.0953 -20.0042 -20.0042 -19.9844 -19.9844 -16.1012 -16.1011 -16.0936 -16.0935 -15.6191 -15.6190 -15.5027 -15.5027 -15.2413 -15.2412 -15.1837 -15.1837 -15.1657 -15.1657 -15.0461 -15.0461 -8.9121 -8.9121 -8.7539 -8.7539 -5.2417 -5.2416 -5.1350 -5.1345 -4.5810 -4.5809 -4.3799 -4.3779 -4.2604 -4.2585 -4.0718 -4.0712 -2.4303 -2.4300 -2.4184 -2.4182 -2.3026 -2.3014 -2.2194 -2.2189 -2.0428 -2.0422 -1.9921 -1.9902 -1.8460 -1.8435 -1.8244 -1.8217 -1.6806 -1.6776 -1.6393 -1.6369 -1.3578 -1.3573 -1.0265 -1.0257 -0.7298 -0.7252 -0.7221 -0.7167 -0.7069 -0.7032 -0.6765 -0.6750 -0.3946 -0.3842 -0.3271 -0.3162 -0.2365 -0.2359 -0.0572 -0.0543 -0.0466 -0.0418 0.0125 0.0137 0.1807 0.1826 0.2888 0.2907 1.0730 1.0766 1.1711 1.1716 1.3131 1.3143 1.4979 1.5007 1.6816 1.6864 1.7150 1.7240 1.9712 1.9731 2.0711 2.0761 2.1178 2.1248 2.2784 2.2789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9938 0.0619 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6569 ( 22240 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1669 -39.1669 -38.4052 -38.4052 -38.4052 -38.4052 -38.1829 -38.1829 -38.1828 -38.1828 -21.4078 -21.4078 -21.4073 -21.4073 -21.1839 -21.1839 -21.1832 -21.1832 -21.0956 -21.0956 -21.0954 -21.0954 -20.0036 -20.0036 -19.9840 -19.9840 -16.1016 -16.1016 -16.0915 -16.0915 -15.6208 -15.6208 -15.5029 -15.5029 -15.2407 -15.2407 -15.1844 -15.1844 -15.1663 -15.1663 -15.0461 -15.0461 -8.9151 -8.9151 -8.7495 -8.7495 -5.2393 -5.2393 -5.1484 -5.1484 -4.5799 -4.5799 -4.3776 -4.3776 -4.2614 -4.2614 -4.0609 -4.0609 -2.4227 -2.4227 -2.4071 -2.4071 -2.2491 -2.2491 -2.2359 -2.2359 -2.0456 -2.0456 -2.0245 -2.0245 -1.8457 -1.8457 -1.8328 -1.8328 -1.6742 -1.6742 -1.6491 -1.6491 -1.3628 -1.3628 -1.0208 -1.0208 -0.8007 -0.8007 -0.7360 -0.7360 -0.7082 -0.7082 -0.6842 -0.6842 -0.3276 -0.3276 -0.3039 -0.3039 -0.2167 -0.2167 -0.0518 -0.0518 -0.0361 -0.0361 0.0192 0.0192 0.1795 0.1795 0.2868 0.2868 1.0648 1.0648 1.1481 1.1481 1.3192 1.3192 1.4685 1.4685 1.6858 1.6858 1.7048 1.7048 1.9887 1.9887 2.1183 2.1183 2.1424 2.1424 2.3037 2.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-38.1828 -38.1828 -38.1828 -21.4077 -21.4075 -21.4070 -21.4068 -21.1838 -21.1836 -21.1832 -21.1831 -21.0956 -21.0956 -21.0953 -21.0953 -20.0040 -20.0039 -19.9843 -19.9843 -16.1271 -16.1269 -16.0668 -16.0666 -15.6167 -15.6166 -15.5060 -15.5059 -15.2565 -15.2563 -15.1709 -15.1703 -15.1517 -15.1503 -15.0630 -15.0621 -8.9125 -8.9124 -8.7532 -8.7532 -5.2347 -5.2346 -5.1327 -5.1324 -4.5559 -4.5556 -4.3865 -4.3844 -4.2473 -4.2438 -4.0701 -4.0687 -2.4532 -2.4522 -2.4031 -2.4016 -2.3204 -2.3185 -2.2300 -2.2297 -2.1175 -2.1161 -2.0085 -2.0081 -1.8582 -1.8563 -1.7822 -1.7812 -1.7262 -1.7228 -1.4391 -1.4336 -1.3407 -1.3345 -1.0194 -1.0153 -0.7899 -0.7854 -0.7100 -0.7091 -0.6550 -0.6541 -0.5962 -0.5895 -0.5618 -0.5508 -0.3310 -0.3273 -0.2907 -0.2816 -0.1411 -0.1346 -0.0810 -0.0788 -0.0055 -0.0023 0.2182 0.2220 0.2872 0.2917 1.0396 1.0489 1.1601 1.1689 1.3551 1.3639 1.4903 1.4973 1.7048 1.7152 1.7608 1.7755 1.9227 1.9315 2.0548 2.0721 2.1026 2.1138 2.3404 2.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9215 0.8992 0.0686 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241 0.1757 ( 22252 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1669 -38.4053 -38.4053 -38.4052 -38.4052 -38.1829 -38.1828 -38.1828 -38.1827 -21.4080 -21.4078 -21.4071 -21.4069 -21.1838 -21.1837 -21.1832 -21.1831 -21.0956 -21.0956 -21.0953 -21.0953 -20.0036 -20.0036 -19.9840 -19.9840 -16.1235 -16.1233 -16.0685 -16.0683 -15.6184 -15.6183 -15.5062 -15.5061 -15.2557 -15.2556 -15.1715 -15.1709 -15.1519 -15.1505 -15.0631 -15.0622 -8.9111 -8.9111 -8.7609 -8.7609 -5.2405 -5.2405 -5.1212 -5.1210 -4.5575 -4.5572 -4.3813 -4.3811 -4.2391 -4.2374 -4.0826 -4.0817 -2.4244 -2.4235 -2.3903 -2.3886 -2.3047 -2.3037 -2.2122 -2.2114 -2.1264 -2.1240 -2.0071 -2.0066 -1.8709 -1.8705 -1.7991 -1.7974 -1.7357 -1.7333 -1.4030 -1.3984 -1.3250 -1.3210 -1.0410 -1.0364 -0.7945 -0.7905 -0.7129 -0.7108 -0.6327 -0.6305 -0.6262 -0.6211 -0.5507 -0.5402 -0.3939 -0.3871 -0.3090 -0.3064 -0.1431 -0.1374 -0.0995 -0.0980 -0.0044 -0.0007 0.2320 0.2361 0.2795 0.2847 1.0148 1.0255 1.1465 1.1537 1.3641 1.3735 1.5385 1.5416 1.6856 1.6941 1.7536 1.7676 1.9150 1.9232 2.0748 2.0870 2.1118 2.1169 2.3870 2.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8109 0.7592 0.1150 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241-0.8096 ( 22241 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1669 -39.1669 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1827 -21.4082 -21.4078 -21.4073 -21.4071 -21.1840 -21.1837 -21.1833 -21.1832 -21.0957 -21.0956 -21.0954 -21.0953 -20.0029 -20.0029 -19.9836 -19.9836 -16.1229 -16.1227 -16.0674 -16.0672 -15.6202 -15.6201 -15.5064 -15.5063 -15.2554 -15.2553 -15.1722 -15.1715 -15.1525 -15.1510 -15.0629 -15.0621 -8.9142 -8.9141 -8.7565 -8.7564 -5.2403 -5.2399 -5.1330 -5.1324 -4.5559 -4.5557 -4.3802 -4.3794 -4.2409 -4.2406 -4.0720 -4.0718 -2.4088 -2.4079 -2.3848 -2.3825 -2.2660 -2.2653 -2.2017 -2.1992 -2.1403 -2.1382 -2.0333 -2.0325 -1.8922 -1.8918 -1.7953 -1.7932 -1.7423 -1.7402 -1.4366 -1.4324 -1.3119 -1.3079 -1.0275 -1.0222 -0.8137 -0.8062 -0.7828 -0.7785 -0.6702 -0.6648 -0.6429 -0.6397 -0.4717 -0.4607 -0.3702 -0.3628 -0.2835 -0.2691 -0.1331 -0.1274 -0.0921 -0.0904 -0.0019 0.0023 0.2221 0.2268 0.2864 0.2922 1.0066 1.0155 1.1288 1.1363 1.3684 1.3782 1.5085 1.5110 1.6886 1.6938 1.7376 1.7507 1.9375 1.9469 2.0799 2.0844 2.1661 2.1663 2.4121 2.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8982 0.8627 0.0726 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241-0.4812 ( 22267 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4080 -21.4076 -21.4072 -21.4070 -21.1840 -21.1836 -21.1833 -21.1831 -21.0956 -21.0956 -21.0954 -21.0953 -20.0033 -20.0033 -19.9840 -19.9839 -16.1265 -16.1263 -16.0658 -16.0656 -15.6184 -15.6184 -15.5062 -15.5061 -15.2562 -15.2560 -15.1716 -15.1709 -15.1523 -15.1508 -15.0628 -15.0619 -8.9153 -8.9153 -8.7490 -8.7489 -5.2332 -5.2329 -5.1455 -5.1454 -4.5542 -4.5541 -4.3841 -4.3830 -4.2495 -4.2479 -4.0593 -4.0588 -2.4369 -2.4360 -2.3967 -2.3947 -2.2766 -2.2735 -2.2372 -2.2370 -2.1306 -2.1295 -2.0278 -2.0273 -1.8755 -1.8735 -1.7773 -1.7763 -1.7353 -1.7323 -1.4688 -1.4637 -1.3297 -1.3236 -1.0079 -1.0031 -0.8126 -0.8053 -0.7525 -0.7505 -0.6771 -0.6723 -0.6375 -0.6316 -0.4922 -0.4819 -0.3315 -0.3227 -0.2526 -0.2376 -0.1294 -0.1227 -0.0690 -0.0669 -0.0033 0.0005 0.2088 0.2133 0.2942 0.2995 1.0357 1.0447 1.1426 1.1515 1.3634 1.3727 1.4608 1.4671 1.7055 1.7124 1.7397 1.7532 1.9527 1.9624 2.0730 2.0808 2.1408 2.1454 2.3588 2.3627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9592 0.9440 0.0425 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6481 0.3055 ( 22276 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4077 -21.4077 -21.4069 -21.4069 -21.1838 -21.1838 -21.1832 -21.1832 -21.0956 -21.0956 -21.0954 -21.0954 -20.0030 -20.0030 -19.9839 -19.9839 -16.1382 -16.1382 -16.0529 -16.0529 -15.6158 -15.6158 -15.5097 -15.5097 -15.2675 -15.2675 -15.1625 -15.1625 -15.1259 -15.1259 -15.0891 -15.0891 -8.9155 -8.9155 -8.7484 -8.7484 -5.2263 -5.2263 -5.1431 -5.1431 -4.5276 -4.5276 -4.3894 -4.3894 -4.2357 -4.2357 -4.0576 -4.0576 -2.4513 -2.4513 -2.3524 -2.3524 -2.3041 -2.3041 -2.2462 -2.2462 -2.1677 -2.1677 -2.1475 -2.1475 -1.8277 -1.8277 -1.7710 -1.7710 -1.6179 -1.6179 -1.4508 -1.4508 -1.2255 -1.2255 -1.0690 -1.0690 -0.8079 -0.8079 -0.7812 -0.7812 -0.6422 -0.6422 -0.5744 -0.5744 -0.5324 -0.5324 -0.3927 -0.3927 -0.2500 -0.2500 -0.1999 -0.1999 -0.1168 -0.1168 -0.0775 -0.0775 0.2804 0.2804 0.2859 0.2859 0.9778 0.9778 1.1666 1.1666 1.4072 1.4072 1.4521 1.4521 1.7271 1.7271 1.8052 1.8052 1.9661 1.9661 1.9877 1.9877 2.1614 2.1614 2.4224 2.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1083 0.1083 0.0754 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6481 0.6339 ( 22250 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1827 -38.1827 -21.4080 -21.4079 -21.4070 -21.4070 -21.1839 -21.1837 -21.1832 -21.1831 -21.0956 -21.0956 -21.0954 -21.0953 -20.0027 -20.0026 -19.9836 -19.9835 -16.1354 -16.1354 -16.0537 -16.0537 -15.6176 -15.6176 -15.5098 -15.5098 -15.2669 -15.2669 -15.1630 -15.1630 -15.1261 -15.1260 -15.0892 -15.0892 -8.9145 -8.9145 -8.7558 -8.7558 -5.2331 -5.2328 -5.1311 -5.1307 -4.5292 -4.5292 -4.3871 -4.3860 -4.2275 -4.2256 -4.0706 -4.0698 -2.4257 -2.4253 -2.3425 -2.3414 -2.2983 -2.2971 -2.2337 -2.2332 -2.1709 -2.1702 -2.1369 -2.1357 -1.8330 -1.8329 -1.7744 -1.7744 -1.6354 -1.6348 -1.4398 -1.4391 -1.2121 -1.2117 -1.0654 -1.0645 -0.8273 -0.8258 -0.7616 -0.7608 -0.6542 -0.6507 -0.6101 -0.6071 -0.5279 -0.5208 -0.4018 -0.4005 -0.3073 -0.3056 -0.2110 -0.2093 -0.1172 -0.1161 -0.0764 -0.0760 0.2676 0.2701 0.2962 0.2987 0.9571 0.9610 1.1498 1.1512 1.4113 1.4134 1.5000 1.5038 1.7147 1.7195 1.7871 1.7903 1.9689 1.9731 1.9836 1.9889 2.1746 2.1760 2.4605 2.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2379 0.2067 0.0367 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6481-0.3514 ( 22260 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1829 -38.1829 -38.1828 -38.1828 -21.4082 -21.4082 -21.4071 -21.4071 -21.1838 -21.1838 -21.1833 -21.1833 -21.0957 -21.0957 -21.0954 -21.0954 -20.0023 -20.0023 -19.9832 -19.9832 -16.1326 -16.1326 -16.0545 -16.0545 -15.6193 -15.6193 -15.5100 -15.5100 -15.2663 -15.2663 -15.1635 -15.1635 -15.1261 -15.1261 -15.0893 -15.0893 -8.9132 -8.9132 -8.7634 -8.7634 -5.2382 -5.2382 -5.1201 -5.1201 -4.5306 -4.5306 -4.3835 -4.3835 -4.2174 -4.2174 -4.0832 -4.0832 -2.4054 -2.4054 -2.3302 -2.3302 -2.2857 -2.2857 -2.2097 -2.2097 -2.1574 -2.1574 -2.1501 -2.1501 -1.8384 -1.8384 -1.7876 -1.7876 -1.6537 -1.6537 -1.4119 -1.4119 -1.2119 -1.2119 -1.0442 -1.0442 -0.8441 -0.8441 -0.7546 -0.7546 -0.6395 -0.6395 -0.6302 -0.6302 -0.5334 -0.5334 -0.4094 -0.4094 -0.3817 -0.3817 -0.2221 -0.2221 -0.1182 -0.1182 -0.0735 -0.0735 0.2628 0.2628 0.3046 0.3046 0.9424 0.9424 1.1359 1.1359 1.4213 1.4213 1.5454 1.5454 1.7059 1.7059 1.7774 1.7774 1.9732 1.9732 1.9792 1.9792 2.1949 2.1949 2.5011 2.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9898 0.2628 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3284 ( 22234 PWs) bands (ev): -64.8439 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1.3749 1.4426 1.4541 1.7290 1.7325 1.7498 1.7563 1.9752 1.9804 2.0666 2.0718 2.1319 2.1368 2.2300 2.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9867 0.2630 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.6569 ( 22250 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4080 -21.4077 -21.4075 -21.4072 -21.1841 -21.1838 -21.1833 -21.1830 -21.0957 -21.0956 -21.0954 -21.0952 -19.9987 -19.9986 -19.9890 -19.9889 -16.0993 -16.0992 -16.0943 -16.0942 -15.5951 -15.5945 -15.5366 -15.5359 -15.2409 -15.2402 -15.2077 -15.2075 -15.1190 -15.1174 -15.0638 -15.0627 -8.8753 -8.8746 -8.7926 -8.7919 -5.2135 -5.2122 -5.1682 -5.1670 -4.5247 -4.5241 -4.4242 -4.4225 -4.2254 -4.2252 -4.1259 -4.1250 -2.4323 -2.4315 -2.4111 -2.4105 -2.2886 -2.2846 -2.2623 -2.2599 -2.1233 -2.1185 -2.1178 -2.1155 -1.8064 -1.8057 -1.7664 -1.7650 -1.5433 -1.5395 -1.5270 -1.5265 -1.2444 -1.2432 -1.0341 -1.0330 -0.8238 -0.8196 -0.7812 -0.7786 -0.7032 -0.7000 -0.5931 -0.5848 -0.4644 -0.4592 -0.4438 -0.4409 -0.2160 -0.2157 -0.0772 -0.0726 -0.0558 -0.0542 0.0064 0.0087 0.1929 0.1996 0.2649 0.2677 1.0894 1.0986 1.1329 1.1405 1.3658 1.3740 1.4229 1.4346 1.7204 1.7230 1.7460 1.7477 1.9841 1.9872 2.0710 2.0753 2.1903 2.1909 2.2678 2.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9788 0.2761 0.2363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3241-0.1528 ( 22265 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1829 -38.1828 -38.1828 -38.1828 -21.4077 -21.4073 -21.4072 -21.4069 -21.1840 -21.1837 -21.1832 -21.1829 -21.0957 -21.0955 -21.0954 -21.0952 -19.9991 -19.9990 -19.9893 -19.9892 -16.1118 -16.1115 -16.0816 -16.0813 -15.5939 -15.5932 -15.5392 -15.5384 -15.2478 -15.2470 -15.2055 -15.2048 -15.1099 -15.1086 -15.0699 -15.0686 -8.8747 -8.8740 -8.7952 -8.7944 -5.2018 -5.2005 -5.1511 -5.1498 -4.5139 -4.5132 -4.4298 -4.4278 -4.2179 -4.2162 -4.1280 -4.1270 -2.4389 -2.4377 -2.4192 -2.4179 -2.2940 -2.2923 -2.2249 -2.2242 -2.1454 -2.1450 -1.9975 -1.9941 -1.8387 -1.8369 -1.7712 -1.7691 -1.7237 -1.7215 -1.4661 -1.4626 -1.2949 -1.2923 -1.1244 -1.1221 -0.7579 -0.7548 -0.7128 -0.7104 -0.6422 -0.6334 -0.5701 -0.5660 -0.4956 -0.4883 -0.4063 -0.3986 -0.2665 -0.2652 -0.1115 -0.1094 -0.0835 -0.0814 -0.0293 -0.0247 0.2035 0.2069 0.2740 0.2759 1.0832 1.0930 1.1431 1.1547 1.3624 1.3713 1.4226 1.4346 1.7171 1.7251 1.7610 1.7681 1.9675 1.9703 2.0506 2.0538 2.1494 2.1517 2.2780 2.2806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9720 0.9643 0.1628 0.1447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3241 0.1757 ( 22244 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4079 -21.4075 -21.4074 -21.4070 -21.1840 -21.1837 -21.1832 -21.1829 -21.0957 -21.0955 -21.0954 -21.0952 -19.9987 -19.9986 -19.9889 -19.9888 -16.1094 -16.1091 -16.0819 -16.0816 -15.5952 -15.5946 -15.5397 -15.5389 -15.2477 -15.2469 -15.2059 -15.2052 -15.1100 -15.1086 -15.0699 -15.0686 -8.8755 -8.8748 -8.8005 -8.7998 -5.2024 -5.2010 -5.1429 -5.1416 -4.5151 -4.5147 -4.4281 -4.4267 -4.2154 -4.2144 -4.1364 -4.1357 -2.4169 -2.4160 -2.3984 -2.3974 -2.2750 -2.2740 -2.2187 -2.2178 -2.1587 -2.1583 -1.9979 -1.9948 -1.8417 -1.8397 -1.7700 -1.7681 -1.7040 -1.7018 -1.4642 -1.4605 -1.2944 -1.2916 -1.1334 -1.1309 -0.7726 -0.7708 -0.7238 -0.7195 -0.6361 -0.6275 -0.5735 -0.5705 -0.5215 -0.5185 -0.4571 -0.4467 -0.2663 -0.2637 -0.1157 -0.1136 -0.0845 -0.0828 -0.0264 -0.0227 0.2075 0.2116 0.2689 0.2708 1.0645 1.0741 1.1276 1.1382 1.3685 1.3796 1.4443 1.4588 1.7059 1.7127 1.7576 1.7641 1.9625 1.9664 2.0494 2.0523 2.1795 2.1844 2.3223 2.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9628 0.9502 0.2206 0.1975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3241-0.8096 ( 22252 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4081 -21.4077 -21.4075 -21.4072 -21.1841 -21.1838 -21.1833 -21.1830 -21.0957 -21.0956 -21.0954 -21.0953 -19.9981 -19.9981 -19.9885 -19.9884 -16.1088 -16.1084 -16.0810 -16.0807 -15.5965 -15.5958 -15.5401 -15.5394 -15.2481 -15.2473 -15.2067 -15.2060 -15.1099 -15.1086 -15.0697 -15.0685 -8.8767 -8.8760 -8.7979 -8.7972 -5.2059 -5.2045 -5.1524 -5.1511 -4.5129 -4.5123 -4.4260 -4.4244 -4.2135 -4.2131 -4.1283 -4.1275 -2.4149 -2.4139 -2.3929 -2.3918 -2.2764 -2.2754 -2.2266 -2.2248 -2.1429 -2.1425 -2.0160 -2.0135 -1.8387 -1.8366 -1.7621 -1.7602 -1.6999 -1.6982 -1.4694 -1.4656 -1.2947 -1.2907 -1.1040 -1.1018 -0.8104 -0.8075 -0.7649 -0.7589 -0.6799 -0.6732 -0.5840 -0.5752 -0.4904 -0.4858 -0.4299 -0.4204 -0.2511 -0.2489 -0.1083 -0.1048 -0.0708 -0.0695 -0.0219 -0.0183 0.2060 0.2107 0.2715 0.2734 1.0514 1.0614 1.1119 1.1236 1.3722 1.3844 1.4275 1.4433 1.7007 1.7077 1.7498 1.7563 1.9783 1.9817 2.0442 2.0465 2.2291 2.2301 2.3544 2.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9533 0.1898 0.1690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3241-0.4812 ( 22269 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1829 -38.1828 -38.1828 -38.1828 -21.4079 -21.4076 -21.4073 -21.4070 -21.1841 -21.1838 -21.1832 -21.1829 -21.0957 -21.0956 -21.0954 -21.0953 -19.9985 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5689 0.5647 0.3687 0.3432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6481 0.6339 ( 22281 PWs) bands (ev): -64.8439 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1.3750 1.3878 1.4111 1.4267 1.7014 1.7126 1.7419 1.7536 1.9829 1.9909 2.0107 2.0188 2.2444 2.2480 2.3906 2.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5744 0.5160 0.3861 0.3256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6481-0.3514 ( 22230 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1669 -39.1669 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1827 -21.4081 -21.4077 -21.4076 -21.4071 -21.1840 -21.1837 -21.1833 -21.1830 -21.0957 -21.0955 -21.0954 -21.0953 -19.9976 -19.9975 -19.9880 -19.9879 -16.1125 -16.1120 -16.0733 -16.0729 -15.5978 -15.5971 -15.5438 -15.5430 -15.2544 -15.2536 -15.2052 -15.2045 -15.0990 -15.0972 -15.0789 -15.0772 -8.8781 -8.8774 -8.8033 -8.8026 -5.1968 -5.1954 -5.1381 -5.1369 -4.5009 -4.5004 -4.4291 -4.4276 -4.1993 -4.1989 -4.1303 -4.1296 -2.4033 -2.4028 -2.3672 -2.3667 -2.2681 -2.2675 -2.2146 -2.2146 -2.0640 -2.0638 -1.9905 -1.9893 -1.8470 -1.8468 -1.8086 -1.8083 -1.7051 -1.7037 -1.5290 -1.5280 -1.3410 -1.3396 -1.2099 -1.2068 -0.7618 -0.7569 -0.7506 -0.7474 -0.5853 -0.5822 -0.5729 -0.5628 -0.5316 -0.5267 -0.4384 -0.4262 -0.3218 -0.3148 -0.1306 -0.1258 -0.0725 -0.0713 -0.0673 -0.0667 0.2495 0.2499 0.2601 0.2607 0.9975 1.0093 1.1021 1.1164 1.3841 1.4011 1.4304 1.4502 1.6983 1.7085 1.7335 1.7454 1.9860 1.9971 2.0007 2.0137 2.2717 2.2726 2.4276 2.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5420 0.5333 0.3506 0.3412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3284 ( 22234 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1669 -39.1669 -38.4052 -38.4052 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4078 -21.4075 -21.4073 -21.4070 -21.1840 -21.1837 -21.1832 -21.1829 -21.0956 -21.0955 -21.0953 -21.0952 -19.9993 -19.9992 -19.9894 -19.9893 -16.0995 -16.0994 -16.0957 -16.0956 -15.5939 -15.5933 -15.5362 -15.5354 -15.2406 -15.2399 -15.2070 -15.2068 -15.1190 -15.1174 -15.0639 -15.0628 -8.8741 -8.8735 -8.7951 -8.7944 -5.2112 -5.2098 -5.1579 -5.1565 -4.5265 -4.5259 -4.4259 -4.4241 -4.2279 -4.2270 -4.1344 -4.1336 -2.4292 -2.4281 -2.4164 -2.4159 -2.2906 -2.2882 -2.2519 -2.2504 -2.1389 -2.1381 -2.1073 -2.1035 -1.8150 -1.8142 -1.7717 -1.7704 -1.5407 -1.5378 -1.5261 -1.5237 -1.2484 -1.2479 -1.0490 -1.0476 -0.7854 -0.7806 -0.7521 -0.7495 -0.6827 -0.6771 -0.5772 -0.5693 -0.4989 -0.4954 -0.4426 -0.4382 -0.2319 -0.2310 -0.0887 -0.0852 -0.0679 -0.0668 0.0011 0.0040 0.1872 0.1932 0.2658 0.2686 1.1009 1.1099 1.1539 1.1614 1.3665 1.3749 1.4426 1.4541 1.7290 1.7325 1.7498 1.7563 1.9752 1.9804 2.0666 2.0718 2.1319 2.1368 2.2300 2.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9867 0.2630 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.1528 ( 22265 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1829 -38.1828 -38.1828 -38.1828 -21.4077 -21.4073 -21.4072 -21.4069 -21.1840 -21.1837 -21.1832 -21.1829 -21.0957 -21.0955 -21.0954 -21.0952 -19.9991 -19.9990 -19.9893 -19.9892 -16.1118 -16.1115 -16.0816 -16.0813 -15.5939 -15.5932 -15.5392 -15.5384 -15.2478 -15.2470 -15.2055 -15.2048 -15.1099 -15.1086 -15.0699 -15.0686 -8.8747 -8.8740 -8.7952 -8.7944 -5.2018 -5.2005 -5.1511 -5.1498 -4.5139 -4.5132 -4.4298 -4.4278 -4.2179 -4.2162 -4.1280 -4.1270 -2.4389 -2.4378 -2.4192 -2.4179 -2.2940 -2.2923 -2.2249 -2.2242 -2.1454 -2.1450 -1.9975 -1.9941 -1.8387 -1.8369 -1.7712 -1.7691 -1.7237 -1.7215 -1.4661 -1.4626 -1.2949 -1.2923 -1.1244 -1.1221 -0.7579 -0.7549 -0.7128 -0.7103 -0.6422 -0.6334 -0.5701 -0.5659 -0.4956 -0.4883 -0.4063 -0.3986 -0.2665 -0.2652 -0.1115 -0.1094 -0.0835 -0.0814 -0.0293 -0.0247 0.2035 0.2069 0.2740 0.2759 1.0832 1.0929 1.1431 1.1547 1.3624 1.3713 1.4226 1.4346 1.7171 1.7251 1.7610 1.7681 1.9675 1.9703 2.0506 2.0538 2.1494 2.1517 2.2780 2.2806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9720 0.9643 0.1628 0.1447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241-0.1757 ( 22244 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4079 -21.4075 -21.4074 -21.4070 -21.1840 -21.1837 -21.1832 -21.1829 -21.0957 -21.0955 -21.0954 -21.0952 -19.9987 -19.9986 -19.9889 -19.9888 -16.1094 -16.1091 -16.0819 -16.0816 -15.5952 -15.5946 -15.5397 -15.5389 -15.2477 -15.2469 -15.2059 -15.2052 -15.1100 -15.1086 -15.0699 -15.0686 -8.8755 -8.8748 -8.8005 -8.7998 -5.2024 -5.2010 -5.1429 -5.1416 -4.5151 -4.5147 -4.4281 -4.4267 -4.2154 -4.2144 -4.1364 -4.1357 -2.4169 -2.4160 -2.3984 -2.3974 -2.2750 -2.2740 -2.2187 -2.2178 -2.1587 -2.1583 -1.9979 -1.9948 -1.8417 -1.8397 -1.7700 -1.7681 -1.7040 -1.7018 -1.4642 -1.4605 -1.2944 -1.2916 -1.1334 -1.1309 -0.7727 -0.7708 -0.7238 -0.7195 -0.6361 -0.6275 -0.5735 -0.5705 -0.5215 -0.5185 -0.4571 -0.4467 -0.2663 -0.2637 -0.1157 -0.1136 -0.0845 -0.0828 -0.0264 -0.0226 0.2075 0.2116 0.2689 0.2708 1.0645 1.0741 1.1276 1.1382 1.3685 1.3796 1.4443 1.4588 1.7059 1.7127 1.7576 1.7641 1.9625 1.9664 2.0494 2.0524 2.1795 2.1844 2.3223 2.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9628 0.9502 0.2206 0.1975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.8096 ( 22252 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1828 -38.1828 -38.1828 -38.1828 -21.4081 -21.4077 -21.4075 -21.4072 -21.1841 -21.1838 -21.1833 -21.1830 -21.0957 -21.0956 -21.0954 -21.0953 -19.9981 -19.9981 -19.9885 -19.9884 -16.1088 -16.1084 -16.0810 -16.0807 -15.5965 -15.5958 -15.5401 -15.5394 -15.2481 -15.2473 -15.2067 -15.2060 -15.1099 -15.1086 -15.0697 -15.0685 -8.8767 -8.8760 -8.7979 -8.7972 -5.2059 -5.2045 -5.1524 -5.1511 -4.5129 -4.5123 -4.4260 -4.4244 -4.2135 -4.2131 -4.1283 -4.1275 -2.4149 -2.4139 -2.3929 -2.3918 -2.2764 -2.2754 -2.2266 -2.2248 -2.1429 -2.1425 -2.0160 -2.0135 -1.8387 -1.8366 -1.7621 -1.7602 -1.6999 -1.6982 -1.4694 -1.4656 -1.2947 -1.2907 -1.1040 -1.1018 -0.8104 -0.8075 -0.7649 -0.7589 -0.6799 -0.6732 -0.5840 -0.5752 -0.4904 -0.4858 -0.4299 -0.4204 -0.2511 -0.2489 -0.1083 -0.1048 -0.0708 -0.0695 -0.0219 -0.0182 0.2060 0.2107 0.2715 0.2734 1.0514 1.0614 1.1119 1.1236 1.3722 1.3844 1.4275 1.4433 1.7007 1.7077 1.7498 1.7564 1.9783 1.9817 2.0442 2.0465 2.2291 2.2301 2.3544 2.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9533 0.1897 0.1689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.4812 ( 22269 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1829 -38.1828 -38.1828 -38.1828 -21.4079 -21.4076 -21.4073 -21.4070 -21.1841 -21.1838 -21.1832 -21.1829 -21.0957 -21.0956 -21.0954 -21.0953 -19.9985 -19.9984 -19.9889 -19.9888 -16.1111 -16.1108 -16.0808 -16.0804 -15.5951 -15.5945 -15.5396 -15.5388 -15.2482 -15.2474 -15.2063 -15.2056 -15.1099 -15.1085 -15.0697 -15.0685 -8.8758 -8.8751 -8.7927 -8.7920 -5.2046 -5.2033 -5.1612 -5.1599 -4.5116 -4.5108 -4.4275 -4.4257 -4.2159 -4.2152 -4.1198 -4.1189 -2.4388 -2.4377 -2.4133 -2.4120 -2.2943 -2.2925 -2.2286 -2.2274 -2.1353 -2.1350 -2.0159 -2.0134 -1.8346 -1.8327 -1.7630 -1.7609 -1.7177 -1.7162 -1.4719 -1.4684 -1.2935 -1.2900 -1.0966 -1.0945 -0.7930 -0.7895 -0.7411 -0.7374 -0.6885 -0.6802 -0.5822 -0.5745 -0.4753 -0.4681 -0.3793 -0.3708 -0.2532 -0.2506 -0.1063 -0.1027 -0.0674 -0.0659 -0.0260 -0.0217 0.2018 0.2059 0.2773 0.2792 1.0732 1.0838 1.1303 1.1425 1.3671 1.3778 1.4039 1.4177 1.7127 1.7212 1.7541 1.7615 1.9812 1.9862 2.0429 2.0466 2.1956 2.1980 2.3052 2.3090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9752 0.9667 0.1331 0.1175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6481-0.6339 ( 22281 PWs) bands (ev): -64.8439 -64.8439 -64.8438 -64.8438 -49.2086 -49.2086 -49.2086 -49.2086 -39.1670 -39.1670 -39.1670 -39.1670 -38.4053 -38.4053 -38.4052 -38.4052 -38.1829 -38.1828 -38.1828 -38.1828 -21.4080 -21.4076 -21.4074 -21.4070 -21.1841 -21.1838 -21.1832 -21.1830 -21.0957 -21.0956 -21.0954 -21.0953 -19.9979 -19.9978 -19.9884 -19.9883 -16.1145 -16.1140 -16.0735 -16.0730 -15.5965 -15.5958 -15.5434 -15.5425 -15.2544 -15.2536 -15.2048 -15.2041 -15.0991 -15.0973 -15.0788 -15.0771 -8.8772 -8.8765 -8.7980 -8.7973 -5.1965 -5.1951 -5.1460 -5.1448 -4.4999 -4.4992 -4.4303 -4.4286 -4.2024 -4.2014 -4.1219 -4.1211 -2.4208 -2.4202 -2.3845 -2.3840 -2.2678 -2.2671 -2.2337 -2.2331 -2.0795 -2.0790 -1.9753 -1.9735 -1.8528 -1.8519 -1.8074 -1.8061 -1.7209 -1.7194 -1.5321 -1.5310 -1.3418 -1.3402 -1.2006 -1.1981 -0.7480 -0.7431 -0.7154 -0.7101 -0.6211 -0.6138 -0.5916 -0.5907 -0.4699 -0.4667 -0.3959 -0.3875 -0.3115 -0.3038 -0.1263 -0.1218 -0.0819 -0.0784 -0.0641 -0.0603 0.2477 0.2509 0.2581 0.2617 1.0133 1.0255 1.1160 1.1310 1.3750 1.3878 1.4111 1.4267 1.7014 1.7126 1.7418 1.7536 1.9829 1.9909 2.0107 2.0188 2.2444 2.2480 2.3906 2.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5743 0.5159 0.3862 0.3257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.2518 ev ! total energy = -837.18117243 Ry Harris-Foulkes estimate = -837.18117244 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -811.47552437 Ry hartree contribution = 436.37877093 Ry xc contribution = -150.86277539 Ry ewald contribution = -311.22024180 Ry smearing contrib. (-TS) = -0.00140180 Ry convergence has been achieved in 86 iterations Writing output data file NaVPO5.save init_run : 22.16s CPU 14.42s WALL ( 1 calls) electrons : 3465.87s CPU 2355.17s WALL ( 1 calls) Called by init_run: wfcinit : 18.35s CPU 11.31s WALL ( 1 calls) potinit : 0.70s CPU 0.65s WALL ( 1 calls) Called by electrons: c_bands : 2568.90s CPU 1872.67s WALL ( 86 calls) sum_band : 815.35s CPU 433.26s WALL ( 86 calls) v_of_rho : 6.46s CPU 3.34s WALL ( 87 calls) v_h : 0.51s CPU 0.26s WALL ( 87 calls) v_xc : 5.95s CPU 3.07s WALL ( 87 calls) newd : 65.94s CPU 41.16s WALL ( 87 calls) mix_rho : 6.22s CPU 3.18s WALL ( 86 calls) Called by c_bands: init_us_2 : 9.16s CPU 4.93s WALL ( 4498 calls) cegterg : 2467.53s CPU 1817.60s WALL ( 2236 calls) Called by sum_band: sum_band:bec : 46.91s CPU 23.88s WALL ( 2236 calls) addusdens : 52.30s CPU 35.10s WALL ( 86 calls) Called by *egterg: h_psi : 1829.92s CPU 1240.47s WALL ( 7166 calls) s_psi : 87.08s CPU 70.97s WALL ( 7166 calls) g_psi : 1.40s CPU 1.45s WALL ( 4904 calls) cdiaghg : 301.43s CPU 291.56s WALL ( 7140 calls) cegterg:over : 64.30s CPU 64.39s WALL ( 4904 calls) cegterg:upda : 55.80s CPU 50.38s WALL ( 4904 calls) cegterg:last : 25.19s CPU 25.11s WALL ( 2262 calls) cdiaghg:chol : 11.58s CPU 11.58s WALL ( 7140 calls) cdiaghg:inve : 9.42s CPU 9.08s WALL ( 7140 calls) cdiaghg:para : 21.21s CPU 21.29s WALL ( 14280 calls) Called by h_psi: h_psi:vloc : 1634.18s CPU 1089.87s WALL ( 7166 calls) h_psi:vnl : 191.78s CPU 147.67s WALL ( 7166 calls) add_vuspsi : 89.70s CPU 68.78s WALL ( 7166 calls) General routines calbec : 185.19s CPU 121.22s WALL ( 9402 calls) fft : 18.87s CPU 9.75s WALL ( 2681 calls) ffts : 2.50s CPU 1.29s WALL ( 692 calls) fftw : 2096.88s CPU 1317.32s WALL ( 3234300 calls) interpolate : 6.73s CPU 3.43s WALL ( 692 calls) Parallel routines fft_scatter : 1433.14s CPU 944.23s WALL ( 3237673 calls) PWSCF : 58m29.13s CPU 40m 8.67s WALL This run was terminated on: 17:53:16 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=