Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 12:58:29 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 Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 67 19 3153 2366 358 Max 82 68 21 3158 2384 363 Sum 2937 2445 689 113569 85485 13005 bravais-lattice index = 14 lattice parameter (alat) = 10.7991 a.u. unit-cell volume = 1152.6002 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.799085 celldm(2)= 1.000000 celldm(3)= 0.934444 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.201880 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.201880 0.979410 0.000000 ) a(3) = ( 0.000000 0.000000 0.934444 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.206124 -0.000000 ) b(2) = ( 0.000000 1.021023 -0.000000 ) b(3) = ( 0.000000 0.000000 1.070155 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4672218 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4672218 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2675389), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5350777), wk = 0.0156250 k( 4) = ( 0.0000000 0.2552557 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2552557 0.2675389), wk = 0.0625000 k( 6) = ( 0.0000000 0.2552557 -0.5350777), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5105113 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5105113 0.2675389), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5105113 -0.5350777), wk = 0.0156250 k( 10) = ( 0.2500000 0.0515310 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0515310 0.2675389), wk = 0.0625000 k( 12) = ( 0.2500000 0.0515310 -0.5350777), wk = 0.0312500 k( 13) = ( 0.2500000 0.3067867 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3067867 0.2675389), wk = 0.0625000 k( 15) = ( 0.2500000 0.3067867 -0.5350777), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4589803 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4589803 0.2675389), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4589803 -0.5350777), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2037246 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2037246 0.2675389), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2037246 -0.5350777), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1030621 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1030621 0.2675389), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1030621 -0.5350777), wk = 0.0156250 k( 25) = ( -0.5000000 0.1521936 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1521936 0.2675389), wk = 0.0625000 k( 27) = ( -0.5000000 0.1521936 -0.5350777), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6135734 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6135734 0.2675389), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6135734 -0.5350777), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 113569 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 85485 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 598, 82) NL pseudopotentials 0.69 Mb ( 299, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3155) G-vector shells 0.01 Mb ( 1607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 598, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 67.97392, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.9 total cpu time spent up to now is 22.7 secs total energy = -675.81822698 Ry Harris-Foulkes estimate = -675.97233176 Ry estimated scf accuracy < 0.23802011 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 3.4 total cpu time spent up to now is 32.9 secs total energy = -675.83634336 Ry Harris-Foulkes estimate = -675.94550667 Ry estimated scf accuracy < 0.20029886 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.4 total cpu time spent up to now is 41.9 secs total energy = -675.86502900 Ry Harris-Foulkes estimate = -675.92883496 Ry estimated scf accuracy < 0.22129886 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.4 secs total energy = -675.89840395 Ry Harris-Foulkes estimate = -675.89930023 Ry estimated scf accuracy < 0.00325807 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 3.3 total cpu time spent up to now is 60.2 secs total energy = -675.89882576 Ry Harris-Foulkes estimate = -675.89896817 Ry estimated scf accuracy < 0.00030389 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 68.7 secs total energy = -675.89888961 Ry Harris-Foulkes estimate = -675.89889014 Ry estimated scf accuracy < 0.00000604 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-09, avg # of iterations = 3.3 total cpu time spent up to now is 78.6 secs total energy = -675.89889154 Ry Harris-Foulkes estimate = -675.89889138 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.7 total cpu time spent up to now is 88.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10655 PWs) bands (ev): -47.3231 -47.3231 -47.3179 -47.3179 -47.3161 -47.3161 -47.3159 -47.3159 -19.3815 -19.3815 -19.3799 -19.3799 -19.3795 -19.3795 -19.3482 -19.3482 -19.2178 -19.2178 -19.2102 -19.2102 -19.2074 -19.2074 -19.1948 -19.1948 -19.1925 -19.1925 -19.1738 -19.1738 -19.1712 -19.1712 -19.1617 -19.1617 -5.6965 -5.6965 -4.8197 -4.8197 0.5920 0.5920 1.2421 1.2421 1.5881 1.5881 1.6543 1.6543 2.2791 2.2791 2.4612 2.4612 2.4914 2.4914 2.6129 2.6129 2.8252 2.8252 2.9276 2.9276 3.1100 3.1100 3.5627 3.5627 3.7462 3.7462 3.9029 3.9029 4.1731 4.1731 4.2370 4.2370 5.4211 5.4211 5.5340 5.5340 5.7407 5.7407 8.6638 8.6638 8.9147 8.9147 9.9417 9.9417 10.4737 10.4737 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 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 0.2675 ( 10680 PWs) bands (ev): -47.3224 -47.3224 -47.3187 -47.3187 -47.3161 -47.3161 -47.3159 -47.3159 -19.3821 -19.3821 -19.3810 -19.3810 -19.3751 -19.3751 -19.3526 -19.3526 -19.2177 -19.2177 -19.2137 -19.2137 -19.2091 -19.2091 -19.1903 -19.1903 -19.1864 -19.1864 -19.1795 -19.1795 -19.1695 -19.1695 -19.1631 -19.1631 -5.5583 -5.5583 -4.9314 -4.9314 0.8549 0.8549 1.2530 1.2530 1.7029 1.7029 1.7674 1.7674 2.2328 2.2328 2.3226 2.3226 2.4481 2.4481 2.4619 2.4619 2.5235 2.5235 2.7891 2.7891 2.9208 2.9208 3.1650 3.1650 3.4633 3.4633 3.7223 3.7223 3.9310 3.9310 4.2218 4.2218 5.8748 5.8748 6.6827 6.6827 7.0205 7.0205 8.3843 8.3843 9.1821 9.1821 9.1905 9.1905 9.5843 9.5843 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 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 0.0000-0.5351 ( 10642 PWs) bands (ev): -47.3205 -47.3205 -47.3205 -47.3205 -47.3160 -47.3160 -47.3160 -47.3160 -19.3825 -19.3825 -19.3825 -19.3825 -19.3636 -19.3636 -19.3636 -19.3636 -19.2188 -19.2188 -19.2188 -19.2188 -19.1954 -19.1954 -19.1954 -19.1954 -19.1842 -19.1842 -19.1842 -19.1842 -19.1655 -19.1655 -19.1655 -19.1655 -5.2322 -5.2322 -5.2322 -5.2322 1.4432 1.4432 1.4432 1.4432 1.6354 1.6354 1.6354 1.6354 2.0407 2.0407 2.0407 2.0407 2.3124 2.3124 2.3124 2.3124 2.5539 2.5539 2.5539 2.5539 2.7461 2.7461 2.7461 2.7461 3.4931 3.4931 3.4931 3.4931 4.1916 4.1916 4.1916 4.1916 6.8542 6.8542 6.8542 6.8542 7.9459 7.9459 7.9459 7.9459 9.2832 9.2832 9.2832 9.2832 9.4128 9.4128 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 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 0.2553-0.0000 ( 10664 PWs) bands (ev): -47.3226 -47.3226 -47.3188 -47.3188 -47.3166 -47.3166 -47.3151 -47.3151 -19.3845 -19.3845 -19.3806 -19.3806 -19.3730 -19.3730 -19.3515 -19.3515 -19.2171 -19.2171 -19.2107 -19.2107 -19.2056 -19.2056 -19.2009 -19.2009 -19.1868 -19.1868 -19.1755 -19.1755 -19.1699 -19.1699 -19.1632 -19.1632 -5.5927 -5.5927 -4.9254 -4.9254 0.7411 0.7411 1.3202 1.3202 1.5532 1.5532 1.6906 1.6906 2.2737 2.2737 2.4216 2.4216 2.4619 2.4619 2.6158 2.6158 2.8294 2.8294 2.9145 2.9145 2.9529 2.9529 3.1117 3.1117 3.3282 3.3282 3.5037 3.5037 4.0786 4.0786 4.4862 4.4862 5.6696 5.6696 6.3295 6.3295 6.9317 6.9317 8.8738 8.8738 8.8874 8.8874 9.4264 9.4264 9.7510 9.7510 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 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 0.2553 0.2675 ( 10665 PWs) bands (ev): -47.3220 -47.3220 -47.3191 -47.3191 -47.3166 -47.3166 -47.3154 -47.3154 -19.3836 -19.3836 -19.3794 -19.3794 -19.3728 -19.3728 -19.3556 -19.3556 -19.2171 -19.2171 -19.2126 -19.2126 -19.2070 -19.2070 -19.1949 -19.1949 -19.1852 -19.1852 -19.1799 -19.1799 -19.1688 -19.1688 -19.1631 -19.1631 -5.4739 -5.4739 -4.9940 -4.9940 0.7985 0.7985 1.2846 1.2846 1.6240 1.6240 1.8216 1.8216 2.0880 2.0880 2.3045 2.3045 2.4020 2.4020 2.4631 2.4631 2.5425 2.5425 2.7701 2.7701 2.8771 2.8771 3.0114 3.0114 3.5163 3.5163 3.6596 3.6596 4.0921 4.0921 4.1990 4.1990 6.2751 6.2751 6.8914 6.8914 7.2495 7.2495 8.0017 8.0017 8.7778 8.7778 9.0478 9.0478 9.8441 9.8441 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 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 0.2553-0.5351 ( 10678 PWs) bands (ev): -47.3204 -47.3204 -47.3204 -47.3204 -47.3161 -47.3161 -47.3161 -47.3161 -19.3816 -19.3816 -19.3813 -19.3813 -19.3655 -19.3655 -19.3651 -19.3651 -19.2177 -19.2177 -19.2162 -19.2162 -19.1976 -19.1976 -19.1964 -19.1964 -19.1872 -19.1872 -19.1819 -19.1819 -19.1666 -19.1666 -19.1640 -19.1640 -5.2090 -5.2090 -5.2090 -5.2090 0.9953 0.9953 0.9961 0.9961 1.8760 1.8760 1.8825 1.8825 2.0384 2.0384 2.0738 2.0738 2.3504 2.3504 2.3733 2.3733 2.5436 2.5436 2.5648 2.5648 2.7441 2.7441 2.7442 2.7442 3.7848 3.7848 3.8009 3.8009 4.0729 4.0729 4.1126 4.1126 6.5695 6.5695 6.5891 6.5891 7.8352 7.8352 7.8586 7.8586 8.8259 8.8259 8.8436 8.8436 10.3959 10.3972 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 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 = 0.0000-0.5105 0.0000 ( 10690 PWs) bands (ev): -47.3219 -47.3219 -47.3199 -47.3199 -47.3167 -47.3167 -47.3147 -47.3147 -19.3859 -19.3859 -19.3807 -19.3807 -19.3674 -19.3674 -19.3564 -19.3564 -19.2145 -19.2145 -19.2133 -19.2133 -19.2041 -19.2041 -19.2033 -19.2033 -19.1839 -19.1839 -19.1773 -19.1773 -19.1682 -19.1682 -19.1653 -19.1653 -5.4326 -5.4326 -5.0878 -5.0878 0.9195 0.9195 1.4078 1.4078 1.5324 1.5324 1.8597 1.8597 2.1250 2.1250 2.2824 2.2824 2.4559 2.4559 2.5464 2.5464 2.6279 2.6279 2.8636 2.8636 2.9289 2.9289 2.9794 2.9794 3.1109 3.1109 3.2082 3.2082 4.0781 4.0781 4.6181 4.6181 5.9784 5.9784 7.0478 7.0478 8.3150 8.3150 8.7088 8.7088 8.7444 8.7444 9.4377 9.4377 9.6186 9.6186 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 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 = 0.0000-0.5105 0.2675 ( 10676 PWs) bands (ev): -47.3214 -47.3214 -47.3198 -47.3198 -47.3167 -47.3167 -47.3152 -47.3152 -19.3842 -19.3842 -19.3792 -19.3792 -19.3690 -19.3690 -19.3599 -19.3599 -19.2166 -19.2166 -19.2110 -19.2110 -19.2040 -19.2040 -19.2000 -19.2000 -19.1851 -19.1851 -19.1805 -19.1805 -19.1682 -19.1682 -19.1631 -19.1631 -5.3479 -5.3479 -5.0986 -5.0986 0.9016 0.9016 0.9964 0.9964 1.6239 1.6239 1.9678 1.9678 2.0345 2.0345 2.2359 2.2359 2.3547 2.3547 2.4366 2.4366 2.5491 2.5491 2.7380 2.7380 2.8388 2.8388 2.9724 2.9724 3.4573 3.4573 3.8578 3.8578 4.0619 4.0619 4.1459 4.1459 6.4746 6.4746 6.9081 6.9081 7.4541 7.4541 8.2609 8.2609 8.4960 8.4960 9.6265 9.6265 9.8382 9.8382 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 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 = 0.0000-0.5105-0.5351 ( 10692 PWs) bands (ev): -47.3203 -47.3203 -47.3203 -47.3203 -47.3162 -47.3162 -47.3162 -47.3162 -19.3801 -19.3801 -19.3801 -19.3801 -19.3672 -19.3672 -19.3672 -19.3672 -19.2148 -19.2148 -19.2148 -19.2148 -19.1992 -19.1992 -19.1992 -19.1992 -19.1849 -19.1849 -19.1849 -19.1849 -19.1649 -19.1649 -19.1649 -19.1649 -5.1854 -5.1854 -5.1854 -5.1854 0.7491 0.7491 0.7491 0.7491 1.9207 1.9207 1.9207 1.9207 2.0745 2.0745 2.0745 2.0745 2.4054 2.4054 2.4054 2.4054 2.5560 2.5560 2.5560 2.5560 2.7439 2.7439 2.7439 2.7439 3.9246 3.9246 3.9246 3.9246 4.3239 4.3239 4.3239 4.3239 6.0280 6.0280 6.0280 6.0280 7.4688 7.4688 7.4688 7.4688 10.0696 10.0696 10.0696 10.0696 10.6835 10.6835 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 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 = 0.2500 0.0515-0.0000 ( 10664 PWs) bands (ev): -47.3226 -47.3226 -47.3188 -47.3188 -47.3166 -47.3166 -47.3151 -47.3151 -19.3845 -19.3845 -19.3806 -19.3806 -19.3730 -19.3730 -19.3515 -19.3515 -19.2171 -19.2171 -19.2107 -19.2107 -19.2056 -19.2056 -19.2009 -19.2009 -19.1868 -19.1868 -19.1755 -19.1755 -19.1699 -19.1699 -19.1632 -19.1632 -5.5927 -5.5927 -4.9254 -4.9254 0.7411 0.7411 1.3202 1.3202 1.5532 1.5532 1.6906 1.6906 2.2737 2.2737 2.4216 2.4216 2.4619 2.4619 2.6158 2.6158 2.8294 2.8294 2.9145 2.9145 2.9529 2.9529 3.1117 3.1117 3.3282 3.3282 3.5037 3.5037 4.0786 4.0786 4.4862 4.4862 5.6696 5.6696 6.3295 6.3295 6.9317 6.9317 8.8738 8.8738 8.8874 8.8874 9.4264 9.4264 9.7510 9.7510 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 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 = 0.2500 0.0515 0.2675 ( 10665 PWs) bands (ev): -47.3220 -47.3220 -47.3191 -47.3191 -47.3166 -47.3166 -47.3154 -47.3154 -19.3836 -19.3836 -19.3794 -19.3794 -19.3728 -19.3728 -19.3556 -19.3556 -19.2171 -19.2171 -19.2126 -19.2126 -19.2070 -19.2070 -19.1949 -19.1949 -19.1852 -19.1852 -19.1799 -19.1799 -19.1688 -19.1688 -19.1631 -19.1631 -5.4739 -5.4739 -4.9940 -4.9940 0.7985 0.7985 1.2846 1.2846 1.6240 1.6240 1.8216 1.8216 2.0880 2.0880 2.3045 2.3045 2.4020 2.4020 2.4631 2.4631 2.5425 2.5425 2.7701 2.7701 2.8771 2.8771 3.0114 3.0114 3.5163 3.5163 3.6596 3.6596 4.0921 4.0921 4.1990 4.1990 6.2751 6.2751 6.8914 6.8914 7.2495 7.2495 8.0017 8.0017 8.7778 8.7778 9.0478 9.0478 9.8441 9.8441 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 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 = 0.2500 0.0515-0.5351 ( 10678 PWs) bands (ev): -47.3204 -47.3204 -47.3204 -47.3204 -47.3161 -47.3161 -47.3161 -47.3161 -19.3816 -19.3816 -19.3813 -19.3813 -19.3655 -19.3655 -19.3651 -19.3651 -19.2177 -19.2177 -19.2162 -19.2162 -19.1976 -19.1976 -19.1964 -19.1964 -19.1872 -19.1872 -19.1819 -19.1819 -19.1666 -19.1666 -19.1640 -19.1640 -5.2090 -5.2090 -5.2090 -5.2090 0.9953 0.9953 0.9961 0.9961 1.8760 1.8760 1.8825 1.8825 2.0384 2.0384 2.0738 2.0738 2.3504 2.3504 2.3733 2.3733 2.5436 2.5436 2.5648 2.5648 2.7441 2.7441 2.7442 2.7442 3.7848 3.7848 3.8009 3.8009 4.0729 4.0729 4.1126 4.1126 6.5695 6.5695 6.5891 6.5891 7.8352 7.8352 7.8586 7.8586 8.8259 8.8259 8.8436 8.8436 10.3949 10.3964 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 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 = 0.2500 0.3068-0.0000 ( 10686 PWs) bands (ev): -47.3222 -47.3222 -47.3185 -47.3185 -47.3181 -47.3181 -47.3144 -47.3144 -19.3872 -19.3872 -19.3767 -19.3767 -19.3718 -19.3718 -19.3547 -19.3547 -19.2159 -19.2159 -19.2132 -19.2132 -19.2039 -19.2039 -19.2021 -19.2021 -19.1830 -19.1830 -19.1774 -19.1774 -19.1718 -19.1718 -19.1626 -19.1626 -5.4463 -5.4463 -5.0713 -5.0713 0.9309 0.9309 1.4070 1.4070 1.5250 1.5250 1.7822 1.7822 2.2064 2.2064 2.2265 2.2265 2.5013 2.5013 2.6112 2.6112 2.6438 2.6438 2.7532 2.7532 2.8407 2.8407 2.9322 2.9322 3.1163 3.1163 3.2318 3.2318 4.3588 4.3588 4.6469 4.6469 5.9256 5.9256 7.3360 7.3360 7.5458 7.5458 8.2268 8.2268 8.8919 8.8919 9.4436 9.4436 9.6067 9.6067 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 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 = 0.2500 0.3068 0.2675 ( 10683 PWs) bands (ev): -47.3217 -47.3217 -47.3190 -47.3190 -47.3175 -47.3175 -47.3149 -47.3149 -19.3853 -19.3853 -19.3757 -19.3757 -19.3728 -19.3728 -19.3587 -19.3587 -19.2166 -19.2166 -19.2115 -19.2115 -19.2056 -19.2056 -19.1968 -19.1968 -19.1871 -19.1871 -19.1799 -19.1799 -19.1689 -19.1689 -19.1622 -19.1622 -5.3583 -5.3583 -5.0875 -5.0875 0.9323 0.9323 1.0331 1.0331 1.6477 1.6477 1.8964 1.8964 2.0179 2.0179 2.2092 2.2092 2.3157 2.3157 2.4800 2.4800 2.5569 2.5569 2.7456 2.7456 2.8379 2.8379 2.9596 2.9596 3.2448 3.2448 3.8747 3.8747 4.1054 4.1054 4.2351 4.2351 7.1944 7.1944 7.2488 7.2488 7.3553 7.3553 7.6970 7.6970 7.9328 7.9328 9.1549 9.1549 9.8703 9.8703 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 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 = 0.2500 0.3068-0.5351 ( 10654 PWs) bands (ev): -47.3203 -47.3203 -47.3203 -47.3203 -47.3162 -47.3162 -47.3162 -47.3162 -19.3802 -19.3802 -19.3802 -19.3802 -19.3671 -19.3671 -19.3671 -19.3671 -19.2145 -19.2145 -19.2145 -19.2145 -19.1996 -19.1996 -19.1996 -19.1996 -19.1847 -19.1847 -19.1847 -19.1847 -19.1646 -19.1646 -19.1646 -19.1646 -5.1861 -5.1861 -5.1861 -5.1861 0.7983 0.7983 0.7983 0.7983 1.9181 1.9181 1.9181 1.9181 2.0418 2.0418 2.0418 2.0418 2.4038 2.4038 2.4038 2.4038 2.5542 2.5542 2.5542 2.5542 2.7458 2.7458 2.7458 2.7458 3.7129 3.7129 3.7129 3.7129 4.2908 4.2908 4.2908 4.2908 6.8362 6.8362 6.8362 6.8362 7.2856 7.2856 7.2856 7.2856 9.0994 9.0994 9.0994 9.0994 11.1006 11.1008 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 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 = 0.2500-0.4590 0.0000 ( 10663 PWs) bands (ev): -47.3213 -47.3213 -47.3198 -47.3198 -47.3177 -47.3177 -47.3142 -47.3142 -19.3882 -19.3882 -19.3757 -19.3757 -19.3675 -19.3675 -19.3595 -19.3595 -19.2182 -19.2182 -19.2086 -19.2086 -19.2026 -19.2026 -19.2019 -19.2019 -19.1906 -19.1906 -19.1738 -19.1738 -19.1702 -19.1702 -19.1635 -19.1635 -5.4760 -5.4760 -4.9861 -4.9861 0.5921 0.5921 1.3832 1.3832 1.5118 1.5118 1.8011 1.8011 2.0573 2.0573 2.3080 2.3080 2.3774 2.3774 2.5652 2.5652 2.6360 2.6360 2.8719 2.8719 2.9182 2.9182 3.1075 3.1075 3.1686 3.1686 3.3941 3.3941 4.4539 4.4539 4.5720 4.5720 5.8562 5.8562 7.4592 7.4592 7.6104 7.6104 7.9832 7.9832 8.4482 8.4482 8.9782 8.9782 9.6339 9.6339 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 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 = 0.2500-0.4590 0.2675 ( 10680 PWs) bands (ev): -47.3210 -47.3210 -47.3198 -47.3198 -47.3175 -47.3175 -47.3148 -47.3148 -19.3853 -19.3853 -19.3761 -19.3761 -19.3693 -19.3693 -19.3627 -19.3627 -19.2168 -19.2168 -19.2093 -19.2093 -19.2033 -19.2033 -19.1993 -19.1993 -19.1907 -19.1907 -19.1776 -19.1776 -19.1681 -19.1681 -19.1631 -19.1631 -5.3782 -5.3782 -5.0249 -5.0249 0.6952 0.6952 1.2814 1.2814 1.5998 1.5998 1.9005 1.9005 2.0599 2.0599 2.1154 2.1154 2.3539 2.3539 2.4417 2.4417 2.5631 2.5631 2.6975 2.6975 2.8336 2.8336 2.9763 2.9763 3.1634 3.1634 3.5002 3.5002 4.0603 4.0603 4.3481 4.3481 6.8828 6.8828 7.0694 7.0694 7.6461 7.6461 7.9839 7.9839 9.0863 9.0863 9.3987 9.3987 10.2451 10.2451 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 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 = 0.2500-0.4590-0.5351 ( 10676 PWs) bands (ev): -47.3202 -47.3202 -47.3202 -47.3202 -47.3163 -47.3163 -47.3163 -47.3163 -19.3795 -19.3795 -19.3788 -19.3788 -19.3691 -19.3691 -19.3683 -19.3683 -19.2155 -19.2155 -19.2106 -19.2106 -19.2028 -19.2028 -19.1960 -19.1960 -19.1868 -19.1868 -19.1863 -19.1863 -19.1649 -19.1649 -19.1636 -19.1636 -5.1719 -5.1719 -5.1718 -5.1718 0.9481 0.9481 0.9487 0.9487 1.8376 1.8376 1.8383 1.8383 1.9893 1.9893 2.0171 2.0171 2.3958 2.3958 2.4173 2.4173 2.5384 2.5384 2.5845 2.5845 2.7320 2.7320 2.7475 2.7475 3.5262 3.5262 3.5346 3.5346 3.7837 3.7837 3.8059 3.8059 7.0805 7.0805 7.1034 7.1034 8.0293 8.0293 8.0430 8.0430 9.8914 9.8914 9.8982 9.8982 10.7011 10.7056 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 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 = 0.2500-0.2037 0.0000 ( 10646 PWs) bands (ev): -47.3221 -47.3221 -47.3194 -47.3194 -47.3169 -47.3169 -47.3147 -47.3147 -19.3867 -19.3867 -19.3775 -19.3775 -19.3716 -19.3716 -19.3544 -19.3544 -19.2189 -19.2189 -19.2062 -19.2062 -19.2047 -19.2047 -19.1977 -19.1977 -19.1963 -19.1963 -19.1733 -19.1733 -19.1670 -19.1670 -19.1652 -19.1652 -5.6031 -5.6031 -4.8586 -4.8586 0.4593 0.4593 1.3014 1.3014 1.5741 1.5741 1.7073 1.7073 2.1699 2.1699 2.3255 2.3255 2.4667 2.4667 2.6258 2.6258 2.7672 2.7672 2.8543 2.8543 2.9256 2.9256 3.1159 3.1159 3.6156 3.6156 3.7708 3.7708 4.2693 4.2693 4.3403 4.3403 5.8103 5.8103 6.4799 6.4799 6.8185 6.8185 8.2122 8.2122 8.6060 8.6060 8.8394 8.8394 9.3343 9.3343 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 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 = 0.2500-0.2037 0.2675 ( 10675 PWs) bands (ev): -47.3215 -47.3215 -47.3196 -47.3196 -47.3168 -47.3168 -47.3152 -47.3152 -19.3839 -19.3839 -19.3787 -19.3787 -19.3717 -19.3717 -19.3582 -19.3582 -19.2175 -19.2175 -19.2110 -19.2110 -19.2050 -19.2050 -19.1962 -19.1962 -19.1899 -19.1899 -19.1767 -19.1767 -19.1676 -19.1676 -19.1645 -19.1645 -5.4795 -5.4795 -4.9460 -4.9460 0.7305 0.7305 1.2585 1.2585 1.6512 1.6512 1.7987 1.7987 2.1350 2.1350 2.2806 2.2806 2.4254 2.4254 2.4717 2.4717 2.5452 2.5452 2.7557 2.7557 2.8645 2.8645 3.1274 3.1274 3.2018 3.2018 3.5121 3.5121 3.6419 3.6419 4.4310 4.4310 6.8109 6.8109 7.0938 7.0938 7.6020 7.6020 7.6138 7.6138 8.5177 8.5177 8.7929 8.7929 10.6382 10.6382 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 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 = 0.2500-0.2037-0.5351 ( 10696 PWs) bands (ev): -47.3204 -47.3204 -47.3204 -47.3204 -47.3162 -47.3162 -47.3162 -47.3162 -19.3812 -19.3812 -19.3802 -19.3802 -19.3671 -19.3671 -19.3662 -19.3662 -19.2183 -19.2183 -19.2134 -19.2134 -19.1985 -19.1985 -19.1949 -19.1949 -19.1888 -19.1888 -19.1837 -19.1837 -19.1668 -19.1668 -19.1630 -19.1630 -5.1951 -5.1951 -5.1950 -5.1950 1.3262 1.3262 1.3362 1.3362 1.5743 1.5743 1.5910 1.5910 2.0027 2.0027 2.0767 2.0767 2.3343 2.3343 2.3917 2.3917 2.5285 2.5285 2.5908 2.5908 2.7287 2.7287 2.7444 2.7444 3.3306 3.3306 3.3328 3.3328 3.9313 3.9313 3.9798 3.9798 6.9821 6.9821 7.0085 7.0085 8.2947 8.2947 8.2971 8.2971 9.2877 9.2877 9.3029 9.3029 10.5303 10.5357 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 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 =-0.5000-0.1031 0.0000 ( 10690 PWs) bands (ev): -47.3219 -47.3219 -47.3198 -47.3198 -47.3167 -47.3167 -47.3147 -47.3147 -19.3859 -19.3859 -19.3807 -19.3807 -19.3673 -19.3673 -19.3564 -19.3564 -19.2145 -19.2145 -19.2133 -19.2133 -19.2041 -19.2041 -19.2033 -19.2033 -19.1839 -19.1839 -19.1773 -19.1773 -19.1682 -19.1682 -19.1653 -19.1653 -5.4326 -5.4326 -5.0878 -5.0878 0.9195 0.9195 1.4078 1.4078 1.5324 1.5324 1.8597 1.8597 2.1250 2.1250 2.2824 2.2824 2.4559 2.4559 2.5464 2.5464 2.6280 2.6280 2.8636 2.8636 2.9289 2.9289 2.9794 2.9794 3.1109 3.1109 3.2082 3.2082 4.0781 4.0781 4.6181 4.6181 5.9784 5.9784 7.0478 7.0478 8.3150 8.3150 8.7088 8.7088 8.7444 8.7444 9.4377 9.4377 9.6186 9.6186 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 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 =-0.5000-0.1031 0.2675 ( 10676 PWs) bands (ev): -47.3214 -47.3214 -47.3198 -47.3198 -47.3167 -47.3167 -47.3152 -47.3152 -19.3842 -19.3842 -19.3792 -19.3792 -19.3690 -19.3690 -19.3599 -19.3599 -19.2166 -19.2166 -19.2110 -19.2110 -19.2040 -19.2040 -19.2000 -19.2000 -19.1851 -19.1851 -19.1805 -19.1805 -19.1682 -19.1682 -19.1631 -19.1631 -5.3479 -5.3479 -5.0986 -5.0986 0.9016 0.9016 0.9964 0.9964 1.6239 1.6239 1.9678 1.9678 2.0345 2.0345 2.2359 2.2359 2.3547 2.3547 2.4366 2.4366 2.5491 2.5491 2.7380 2.7380 2.8388 2.8388 2.9724 2.9724 3.4573 3.4573 3.8578 3.8578 4.0619 4.0619 4.1459 4.1459 6.4746 6.4746 6.9081 6.9081 7.4541 7.4541 8.2609 8.2609 8.4960 8.4960 9.6265 9.6265 9.8382 9.8382 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 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 =-0.5000-0.1031-0.5351 ( 10692 PWs) bands (ev): -47.3203 -47.3203 -47.3203 -47.3203 -47.3162 -47.3162 -47.3162 -47.3162 -19.3801 -19.3801 -19.3801 -19.3801 -19.3672 -19.3672 -19.3672 -19.3672 -19.2148 -19.2148 -19.2148 -19.2148 -19.1992 -19.1992 -19.1992 -19.1992 -19.1849 -19.1849 -19.1849 -19.1849 -19.1649 -19.1649 -19.1649 -19.1649 -5.1854 -5.1854 -5.1854 -5.1854 0.7491 0.7491 0.7491 0.7491 1.9207 1.9207 1.9207 1.9207 2.0745 2.0745 2.0745 2.0745 2.4054 2.4054 2.4054 2.4054 2.5560 2.5560 2.5560 2.5560 2.7439 2.7439 2.7439 2.7439 3.9246 3.9246 3.9246 3.9246 4.3239 4.3239 4.3239 4.3239 6.0280 6.0280 6.0280 6.0280 7.4688 7.4688 7.4688 7.4688 10.0696 10.0696 10.0696 10.0696 10.6835 10.6835 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 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 =-0.5000 0.1522 0.0000 ( 10663 PWs) bands (ev): -47.3213 -47.3213 -47.3198 -47.3198 -47.3178 -47.3178 -47.3142 -47.3142 -19.3882 -19.3882 -19.3757 -19.3757 -19.3675 -19.3675 -19.3595 -19.3595 -19.2182 -19.2182 -19.2086 -19.2086 -19.2026 -19.2026 -19.2019 -19.2019 -19.1906 -19.1906 -19.1738 -19.1738 -19.1702 -19.1702 -19.1635 -19.1635 -5.4760 -5.4760 -4.9861 -4.9861 0.5921 0.5921 1.3832 1.3832 1.5118 1.5118 1.8011 1.8011 2.0573 2.0573 2.3080 2.3080 2.3774 2.3774 2.5652 2.5652 2.6360 2.6360 2.8719 2.8719 2.9182 2.9182 3.1075 3.1075 3.1686 3.1686 3.3941 3.3941 4.4539 4.4539 4.5720 4.5720 5.8562 5.8562 7.4592 7.4592 7.6104 7.6104 7.9832 7.9832 8.4482 8.4482 8.9782 8.9782 9.6338 9.6339 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 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 =-0.5000 0.1522 0.2675 ( 10680 PWs) bands (ev): -47.3210 -47.3210 -47.3198 -47.3198 -47.3175 -47.3175 -47.3148 -47.3148 -19.3853 -19.3853 -19.3761 -19.3761 -19.3692 -19.3692 -19.3627 -19.3627 -19.2168 -19.2168 -19.2093 -19.2093 -19.2033 -19.2033 -19.1992 -19.1992 -19.1907 -19.1907 -19.1776 -19.1776 -19.1681 -19.1681 -19.1631 -19.1631 -5.3782 -5.3782 -5.0249 -5.0249 0.6952 0.6952 1.2814 1.2814 1.5998 1.5998 1.9005 1.9005 2.0599 2.0599 2.1154 2.1154 2.3539 2.3539 2.4417 2.4417 2.5631 2.5631 2.6975 2.6975 2.8336 2.8336 2.9763 2.9763 3.1634 3.1634 3.5002 3.5002 4.0603 4.0603 4.3481 4.3481 6.8828 6.8828 7.0694 7.0694 7.6461 7.6461 7.9839 7.9839 9.0863 9.0863 9.3987 9.3987 10.2451 10.2451 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 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 =-0.5000 0.1522-0.5351 ( 10676 PWs) bands (ev): -47.3202 -47.3202 -47.3202 -47.3202 -47.3163 -47.3163 -47.3163 -47.3163 -19.3795 -19.3795 -19.3788 -19.3788 -19.3691 -19.3691 -19.3683 -19.3683 -19.2155 -19.2155 -19.2106 -19.2106 -19.2028 -19.2028 -19.1960 -19.1960 -19.1868 -19.1868 -19.1863 -19.1863 -19.1649 -19.1649 -19.1636 -19.1636 -5.1719 -5.1719 -5.1718 -5.1718 0.9481 0.9481 0.9487 0.9487 1.8376 1.8376 1.8383 1.8383 1.9893 1.9893 2.0171 2.0171 2.3958 2.3958 2.4173 2.4173 2.5384 2.5384 2.5845 2.5845 2.7320 2.7320 2.7475 2.7475 3.5262 3.5262 3.5346 3.5346 3.7837 3.7837 3.8059 3.8059 7.0805 7.0805 7.1034 7.1034 8.0293 8.0293 8.0430 8.0430 9.8914 9.8914 9.8982 9.8982 10.6977 10.7032 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 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 =-0.5000-0.6136 0.0000 ( 10700 PWs) bands (ev): -47.3202 -47.3202 -47.3200 -47.3200 -47.3190 -47.3190 -47.3138 -47.3138 -19.3894 -19.3894 -19.3688 -19.3688 -19.3670 -19.3670 -19.3665 -19.3665 -19.2197 -19.2197 -19.2051 -19.2051 -19.2016 -19.2016 -19.1991 -19.1991 -19.1975 -19.1975 -19.1727 -19.1727 -19.1715 -19.1715 -19.1623 -19.1623 -5.5046 -5.5046 -4.8971 -4.8971 0.3289 0.3289 1.3607 1.3607 1.5497 1.5497 1.7414 1.7414 1.8077 1.8077 2.3291 2.3291 2.3601 2.3601 2.5611 2.5611 2.6426 2.6426 2.8836 2.8836 2.9248 2.9248 3.1146 3.1146 3.5356 3.5356 3.6634 3.6634 4.4476 4.4476 4.8130 4.8130 5.4873 5.4873 6.7471 6.7471 7.5500 7.5500 7.8639 7.8639 8.6835 8.6835 9.5924 9.5924 9.9100 9.9100 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 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 =-0.5000-0.6136 0.2675 ( 10666 PWs) bands (ev): -47.3202 -47.3202 -47.3200 -47.3200 -47.3182 -47.3182 -47.3146 -47.3146 -19.3859 -19.3859 -19.3709 -19.3709 -19.3694 -19.3694 -19.3680 -19.3680 -19.2167 -19.2167 -19.2078 -19.2078 -19.2022 -19.2022 -19.1980 -19.1980 -19.1954 -19.1954 -19.1766 -19.1766 -19.1679 -19.1679 -19.1628 -19.1628 -5.3975 -5.3975 -4.9615 -4.9615 0.6051 0.6051 1.3279 1.3279 1.6944 1.6944 1.7969 1.7969 1.9237 1.9237 2.1744 2.1744 2.4200 2.4200 2.4584 2.4584 2.5533 2.5533 2.6414 2.6414 2.8544 2.8544 3.0638 3.0638 3.1632 3.1632 3.2779 3.2779 3.6663 3.6663 4.2499 4.2499 7.1199 7.1199 7.7177 7.7177 7.9062 7.9062 8.3576 8.3576 8.5973 8.5973 9.8654 9.8654 9.9764 9.9764 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 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 =-0.5000-0.6136-0.5351 ( 10724 PWs) bands (ev): -47.3201 -47.3201 -47.3201 -47.3201 -47.3165 -47.3165 -47.3165 -47.3165 -19.3781 -19.3781 -19.3781 -19.3781 -19.3705 -19.3705 -19.3705 -19.3705 -19.2124 -19.2124 -19.2124 -19.2124 -19.1987 -19.1987 -19.1987 -19.1987 -19.1884 -19.1884 -19.1884 -19.1884 -19.1636 -19.1636 -19.1636 -19.1636 -5.1582 -5.1582 -5.1582 -5.1582 1.2732 1.2732 1.2732 1.2732 1.6981 1.6981 1.6981 1.6981 1.8629 1.8629 1.8629 1.8629 2.4036 2.4036 2.4036 2.4036 2.5659 2.5659 2.5659 2.5659 2.7340 2.7340 2.7340 2.7340 3.2887 3.2887 3.2887 3.2887 3.3776 3.3776 3.3776 3.3776 8.1534 8.1534 8.1534 8.1534 8.7886 8.7886 8.7886 8.7886 9.8768 9.8768 9.8768 9.8768 10.3327 10.3327 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 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 5.1317 ev ! total energy = -675.89889158 Ry Harris-Foulkes estimate = -675.89889158 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -449.64595770 Ry hartree contribution = 265.09285031 Ry xc contribution = -171.52505027 Ry ewald contribution = -319.82073392 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na2CuAs.save init_run : 3.22s CPU 3.34s WALL ( 1 calls) electrons : 82.62s CPU 83.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.91s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 70.62s CPU 71.41s WALL ( 9 calls) sum_band : 11.34s CPU 11.48s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.59s CPU 0.63s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.28s WALL ( 570 calls) cegterg : 67.98s CPU 68.62s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.81s WALL ( 270 calls) addusdens : 0.53s CPU 0.54s WALL ( 9 calls) Called by *egterg: h_psi : 48.27s CPU 48.78s WALL ( 1078 calls) s_psi : 2.42s CPU 2.45s WALL ( 1078 calls) g_psi : 0.10s CPU 0.12s WALL ( 778 calls) cdiaghg : 10.00s CPU 10.17s WALL ( 1018 calls) cegterg:over : 3.00s CPU 3.02s WALL ( 778 calls) cegterg:upda : 2.51s CPU 2.46s WALL ( 778 calls) cegterg:last : 1.00s CPU 1.01s WALL ( 270 calls) cdiaghg:chol : 0.56s CPU 0.60s WALL ( 1018 calls) cdiaghg:inve : 0.37s CPU 0.41s WALL ( 1018 calls) cdiaghg:para : 0.74s CPU 0.71s WALL ( 2036 calls) Called by h_psi: h_psi:vloc : 43.07s CPU 43.55s WALL ( 1078 calls) h_psi:vnl : 4.93s CPU 4.98s WALL ( 1078 calls) add_vuspsi : 2.35s CPU 2.42s WALL ( 1078 calls) General routines calbec : 3.52s CPU 3.50s WALL ( 1348 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 48.52s CPU 49.15s WALL ( 274024 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 16.09s CPU 16.73s WALL ( 274369 calls) PWSCF : 1m31.40s CPU 1m34.15s WALL This run was terminated on: 13: 0: 3 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=