Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:48 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 49 14 2691 1314 214 Max 81 50 15 2692 1332 218 Sum 2861 1781 535 96891 47597 7803 bravais-lattice index = 14 lattice parameter (alat) = 10.8994 a.u. unit-cell volume = 996.7568 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 10.899428 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0320000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0320000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0320000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0320000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0320000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0320000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0320000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0320000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0320000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0320000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0320000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0320000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0320000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0320000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0320000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0320000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 96891 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 47597 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 346, 76) NL pseudopotentials 0.55 Mb ( 173, 208) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.00 Mb ( 469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 346, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.48 Mb ( 208, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 63.98696, renormalised to 64.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 20.7 secs total energy = -220.37546263 Ry Harris-Foulkes estimate = -224.66210982 Ry estimated scf accuracy < 5.61466913 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-03, avg # of iterations = 4.6 total cpu time spent up to now is 37.9 secs total energy = -220.18465432 Ry Harris-Foulkes estimate = -226.80799877 Ry estimated scf accuracy < 17.36640082 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-03, avg # of iterations = 3.5 total cpu time spent up to now is 52.1 secs total energy = -223.29211525 Ry Harris-Foulkes estimate = -223.31369017 Ry estimated scf accuracy < 0.08241189 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 5.0 total cpu time spent up to now is 67.9 secs total energy = -223.31500483 Ry Harris-Foulkes estimate = -223.33235969 Ry estimated scf accuracy < 0.03445532 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 4.8 total cpu time spent up to now is 81.6 secs total energy = -223.32407733 Ry Harris-Foulkes estimate = -223.32481016 Ry estimated scf accuracy < 0.00307560 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-06, avg # of iterations = 8.2 total cpu time spent up to now is 97.0 secs total energy = -223.32396577 Ry Harris-Foulkes estimate = -223.32443266 Ry estimated scf accuracy < 0.00163082 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 2.8 total cpu time spent up to now is 107.1 secs total energy = -223.32395156 Ry Harris-Foulkes estimate = -223.32408787 Ry estimated scf accuracy < 0.00039796 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-07, avg # of iterations = 4.5 total cpu time spent up to now is 120.8 secs total energy = -223.32405328 Ry Harris-Foulkes estimate = -223.32406089 Ry estimated scf accuracy < 0.00001453 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 4.5 total cpu time spent up to now is 135.3 secs total energy = -223.32406119 Ry Harris-Foulkes estimate = -223.32406191 Ry estimated scf accuracy < 0.00000614 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-09, avg # of iterations = 1.2 total cpu time spent up to now is 144.5 secs total energy = -223.32406003 Ry Harris-Foulkes estimate = -223.32406156 Ry estimated scf accuracy < 0.00000417 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 1.9 total cpu time spent up to now is 154.2 secs total energy = -223.32406017 Ry Harris-Foulkes estimate = -223.32406038 Ry estimated scf accuracy < 0.00000076 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.9 total cpu time spent up to now is 168.2 secs total energy = -223.32406042 Ry Harris-Foulkes estimate = -223.32406044 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-11, avg # of iterations = 3.2 total cpu time spent up to now is 179.4 secs total energy = -223.32406043 Ry Harris-Foulkes estimate = -223.32406043 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 3.1 total cpu time spent up to now is 190.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5979 PWs) bands (ev): -4.0510 -4.0510 -2.7638 -2.7638 -1.4911 -1.4911 -1.4910 -1.4910 -1.4858 -1.4858 -1.3087 -1.3087 -1.3086 -1.3086 -1.2662 -1.2662 5.6436 5.6436 5.6436 5.6436 5.7426 5.7426 5.7427 5.7427 5.7528 5.7528 6.7475 6.7475 6.7475 6.7475 6.9791 6.9791 8.2212 8.2212 8.2254 8.2254 8.2254 8.2254 8.9082 8.9082 8.9082 8.9082 8.9990 8.9990 9.2226 9.2226 9.8765 9.8765 9.8766 9.8766 9.8783 9.8783 10.5703 10.5703 10.5703 10.5703 10.6110 10.6110 11.9069 11.9069 11.9850 11.9850 11.9850 11.9850 12.3132 12.3132 12.3132 12.3132 13.1548 13.1548 13.1548 13.1548 13.2060 13.2061 15.3426 15.3431 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 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 0.2449 ( 5956 PWs) bands (ev): -3.8156 -3.8155 -2.6634 -2.6629 -1.6909 -1.6860 -1.5935 -1.5921 -1.5322 -1.5219 -1.4221 -1.4099 -1.3883 -1.3842 -1.3703 -1.3516 5.3953 5.3959 5.6527 5.6553 6.0855 6.1009 6.2168 6.2394 6.3469 6.3562 6.8722 6.8844 6.9624 6.9638 7.0319 7.0326 8.0212 8.0256 8.1109 8.1130 8.3151 8.3167 8.8418 8.8432 8.8606 8.8817 8.9277 8.9453 8.9560 8.9626 9.6396 9.6528 9.6840 9.6845 9.7794 9.7937 10.0279 10.0567 10.0921 10.0942 10.4909 10.5116 11.2916 11.2958 11.5839 11.5842 11.7445 11.7479 12.8879 12.9036 12.9743 12.9954 13.5662 13.5855 13.6673 13.6711 13.7950 13.7977 14.8969 14.9226 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 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 0.4899 ( 5930 PWs) bands (ev): -3.1898 -3.1890 -2.5051 -2.5003 -2.2045 -2.2019 -1.9253 -1.9230 -1.5900 -1.5785 -1.5575 -1.5564 -1.4783 -1.4744 -1.4692 -1.4579 5.7393 5.7457 6.0744 6.0788 6.3868 6.4017 6.5323 6.5506 6.8875 6.8949 7.2278 7.2699 7.4744 7.4766 7.5552 7.5597 7.6314 7.6428 7.6570 7.6778 8.0039 8.0099 8.3639 8.3704 8.7779 8.7849 8.9244 8.9310 8.9943 9.0028 9.3168 9.3227 9.3467 9.3722 9.4596 9.4770 9.6433 9.6486 9.7834 9.8117 10.3352 10.3375 10.6350 10.6470 10.7588 10.7711 11.1927 11.1961 13.7792 13.8013 13.8518 13.8874 14.0851 14.1006 14.2830 14.2972 14.6181 14.6239 14.8404 14.8455 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 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 0.2121 0.1225 ( 5956 PWs) bands (ev): -3.8156 -3.8155 -2.6634 -2.6629 -1.6909 -1.6860 -1.5935 -1.5921 -1.5322 -1.5219 -1.4221 -1.4099 -1.3883 -1.3842 -1.3703 -1.3516 5.3953 5.3959 5.6527 5.6553 6.0855 6.1009 6.2168 6.2394 6.3469 6.3562 6.8722 6.8844 6.9624 6.9638 7.0319 7.0326 8.0212 8.0256 8.1109 8.1130 8.3151 8.3167 8.8418 8.8431 8.8606 8.8817 8.9277 8.9453 8.9560 8.9626 9.6396 9.6528 9.6840 9.6845 9.7793 9.7937 10.0279 10.0567 10.0921 10.0942 10.4909 10.5116 11.2916 11.2958 11.5839 11.5842 11.7445 11.7479 12.8879 12.9036 12.9743 12.9954 13.5662 13.5855 13.6673 13.6711 13.7950 13.7977 14.8969 14.9226 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 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 0.2121 0.3674 ( 5949 PWs) bands (ev): -3.3848 -3.3845 -2.4886 -2.4871 -1.9634 -1.9577 -1.8562 -1.8474 -1.7061 -1.7029 -1.6401 -1.6304 -1.4297 -1.4256 -1.3680 -1.3667 5.6140 5.6183 5.9882 5.9912 6.3934 6.3958 6.6207 6.6424 6.7940 6.8004 7.0047 7.0332 7.2971 7.2982 7.3573 7.3679 7.6306 7.6398 7.8977 7.9159 8.1230 8.1494 8.6047 8.6069 8.7417 8.7540 8.8060 8.8161 8.9494 8.9556 9.3042 9.3083 9.4561 9.4624 9.5599 9.5739 9.7316 9.7473 9.9534 9.9568 10.3442 10.3552 10.4818 10.4821 11.1479 11.1522 11.3629 11.3636 13.4829 13.4887 13.7357 13.7567 13.9925 13.9942 14.1749 14.2094 14.4816 14.4921 14.7493 14.7642 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 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 0.2121 0.6124 ( 5962 PWs) bands (ev): -2.6898 -2.6881 -2.6879 -2.6861 -2.1807 -2.1781 -2.0565 -2.0536 -1.8741 -1.8648 -1.7507 -1.7482 -1.4508 -1.4504 -1.3681 -1.3670 6.1004 6.1033 6.3243 6.3247 6.5393 6.5611 6.5850 6.5869 7.1211 7.1218 7.1545 7.1616 7.2926 7.2942 7.5293 7.5399 7.7450 7.7465 7.7836 7.7907 7.9780 7.9787 8.0609 8.0665 8.6007 8.6143 8.6400 8.6505 8.9734 8.9762 9.0141 9.0180 9.3604 9.3764 9.4240 9.4264 9.8983 9.9016 9.9579 9.9642 10.2627 10.2697 10.2979 10.3090 10.8257 10.8588 10.8875 10.9123 14.0234 14.0366 14.0401 14.0440 14.2292 14.2370 14.2768 14.2846 14.9699 15.0035 15.0252 15.0566 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 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 0.4243 0.2449 ( 5930 PWs) bands (ev): -3.1898 -3.1890 -2.5051 -2.5003 -2.2045 -2.2019 -1.9253 -1.9230 -1.5900 -1.5785 -1.5575 -1.5564 -1.4783 -1.4744 -1.4692 -1.4579 5.7393 5.7458 6.0744 6.0788 6.3868 6.4017 6.5322 6.5506 6.8875 6.8948 7.2278 7.2699 7.4744 7.4766 7.5552 7.5597 7.6314 7.6428 7.6570 7.6778 8.0039 8.0099 8.3639 8.3704 8.7779 8.7849 8.9244 8.9310 8.9943 9.0028 9.3168 9.3227 9.3467 9.3722 9.4596 9.4770 9.6433 9.6486 9.7834 9.8117 10.3352 10.3375 10.6350 10.6470 10.7588 10.7711 11.1927 11.1961 13.7792 13.8013 13.8518 13.8874 14.0851 14.1006 14.2830 14.2972 14.6181 14.6238 14.8404 14.8455 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 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 0.4243 0.4899 ( 5962 PWs) bands (ev): -2.6898 -2.6881 -2.6879 -2.6861 -2.1808 -2.1781 -2.0565 -2.0536 -1.8741 -1.8648 -1.7507 -1.7482 -1.4508 -1.4504 -1.3681 -1.3670 6.1004 6.1033 6.3243 6.3247 6.5393 6.5611 6.5850 6.5869 7.1211 7.1218 7.1545 7.1616 7.2926 7.2942 7.5293 7.5399 7.7450 7.7465 7.7836 7.7907 7.9780 7.9787 8.0609 8.0665 8.6007 8.6143 8.6400 8.6505 8.9734 8.9762 9.0141 9.0180 9.3604 9.3764 9.4240 9.4264 9.8983 9.9016 9.9579 9.9641 10.2627 10.2697 10.2979 10.3090 10.8257 10.8588 10.8875 10.9123 14.0234 14.0366 14.0401 14.0440 14.2292 14.2370 14.2768 14.2846 14.9699 15.0035 15.0252 15.0566 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 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 0.4243-0.0000 ( 5949 PWs) bands (ev): -3.3848 -3.3845 -2.4886 -2.4871 -1.9635 -1.9577 -1.8562 -1.8474 -1.7061 -1.7029 -1.6401 -1.6304 -1.4297 -1.4256 -1.3680 -1.3667 5.6140 5.6183 5.9881 5.9912 6.3934 6.3958 6.6207 6.6424 6.7940 6.8004 7.0047 7.0332 7.2971 7.2982 7.3573 7.3679 7.6306 7.6398 7.8977 7.9159 8.1230 8.1494 8.6047 8.6069 8.7417 8.7540 8.8060 8.8161 8.9495 8.9556 9.3042 9.3083 9.4561 9.4624 9.5599 9.5739 9.7316 9.7473 9.9534 9.9568 10.3442 10.3552 10.4817 10.4821 11.1479 11.1522 11.3629 11.3636 13.4828 13.4887 13.7357 13.7568 13.9925 13.9943 14.1749 14.2094 14.4817 14.4921 14.7493 14.7642 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 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 = 0.2000 0.0707 0.1225 ( 5956 PWs) bands (ev): -3.8156 -3.8155 -2.6634 -2.6629 -1.6909 -1.6860 -1.5934 -1.5921 -1.5322 -1.5219 -1.4221 -1.4099 -1.3883 -1.3842 -1.3703 -1.3516 5.3953 5.3959 5.6527 5.6553 6.0855 6.1008 6.2168 6.2394 6.3469 6.3562 6.8722 6.8844 6.9624 6.9638 7.0319 7.0326 8.0212 8.0256 8.1109 8.1130 8.3151 8.3167 8.8418 8.8432 8.8606 8.8817 8.9277 8.9453 8.9560 8.9626 9.6396 9.6528 9.6840 9.6845 9.7794 9.7937 10.0279 10.0567 10.0921 10.0942 10.4909 10.5116 11.2916 11.2958 11.5839 11.5842 11.7445 11.7479 12.8879 12.9036 12.9743 12.9954 13.5662 13.5855 13.6673 13.6711 13.7950 13.7977 14.8970 14.9226 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 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 = 0.2000 0.0707 0.3674 ( 5949 PWs) bands (ev): -3.3848 -3.3845 -2.4886 -2.4871 -1.9635 -1.9577 -1.8562 -1.8474 -1.7061 -1.7029 -1.6401 -1.6304 -1.4297 -1.4256 -1.3680 -1.3667 5.6140 5.6183 5.9882 5.9912 6.3934 6.3958 6.6207 6.6424 6.7940 6.8004 7.0047 7.0332 7.2971 7.2982 7.3573 7.3679 7.6306 7.6398 7.8977 7.9159 8.1230 8.1494 8.6047 8.6069 8.7417 8.7540 8.8060 8.8161 8.9495 8.9556 9.3042 9.3083 9.4561 9.4624 9.5599 9.5739 9.7316 9.7473 9.9534 9.9568 10.3442 10.3552 10.4817 10.4821 11.1479 11.1522 11.3629 11.3636 13.4828 13.4887 13.7357 13.7567 13.9925 13.9942 14.1749 14.2094 14.4817 14.4921 14.7494 14.7643 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 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 = 0.2000 0.0707 0.6124 ( 5962 PWs) bands (ev): -2.6898 -2.6881 -2.6879 -2.6861 -2.1808 -2.1781 -2.0565 -2.0536 -1.8741 -1.8648 -1.7507 -1.7482 -1.4509 -1.4505 -1.3681 -1.3670 6.1004 6.1033 6.3243 6.3247 6.5393 6.5611 6.5850 6.5869 7.1211 7.1218 7.1545 7.1616 7.2926 7.2942 7.5293 7.5399 7.7450 7.7465 7.7836 7.7907 7.9780 7.9787 8.0609 8.0665 8.6007 8.6143 8.6400 8.6505 8.9734 8.9763 9.0141 9.0180 9.3604 9.3763 9.4240 9.4264 9.8984 9.9017 9.9579 9.9641 10.2627 10.2696 10.2979 10.3091 10.8257 10.8588 10.8875 10.9123 14.0234 14.0366 14.0401 14.0440 14.2292 14.2370 14.2768 14.2846 14.9700 15.0036 15.0252 15.0566 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 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 = 0.2000 0.2828 0.2449 ( 5949 PWs) bands (ev): -3.3848 -3.3845 -2.4886 -2.4871 -1.9635 -1.9577 -1.8562 -1.8474 -1.7061 -1.7029 -1.6401 -1.6304 -1.4297 -1.4256 -1.3680 -1.3667 5.6140 5.6183 5.9881 5.9912 6.3934 6.3958 6.6207 6.6424 6.7940 6.8004 7.0047 7.0332 7.2971 7.2982 7.3573 7.3679 7.6306 7.6398 7.8977 7.9159 8.1230 8.1494 8.6047 8.6069 8.7417 8.7540 8.8060 8.8161 8.9494 8.9556 9.3042 9.3083 9.4561 9.4624 9.5599 9.5739 9.7316 9.7473 9.9534 9.9568 10.3442 10.3552 10.4818 10.4821 11.1479 11.1522 11.3629 11.3636 13.4829 13.4887 13.7357 13.7567 13.9925 13.9943 14.1749 14.2094 14.4817 14.4921 14.7493 14.7642 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 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 = 0.2000 0.2828 0.4899 ( 5948 PWs) bands (ev): -2.8126 -2.8126 -2.2832 -2.2832 -2.1079 -2.1017 -2.1017 -2.0930 -1.8531 -1.8531 -1.7053 -1.7053 -1.6857 -1.6652 -1.6652 -1.6644 6.3610 6.3650 6.3650 6.3654 6.6287 6.6287 7.0230 7.0719 7.1077 7.1077 7.2033 7.2033 7.4524 7.4720 7.4720 7.4975 7.6098 7.6098 7.8886 7.9080 7.9104 7.9104 8.2418 8.2418 8.6550 8.6696 8.6696 8.6708 8.8939 8.8939 9.0533 9.0535 9.0596 9.0597 9.2061 9.2061 9.9218 9.9325 9.9325 9.9454 10.0335 10.0335 10.0900 10.0900 10.7581 10.7581 10.7814 10.7952 13.9632 13.9672 13.9787 13.9787 14.3176 14.3451 14.3487 14.3487 14.7382 14.7382 14.9128 14.9695 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 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 = 0.2000 0.2828-0.0000 ( 5962 PWs) bands (ev): -3.6011 -3.6011 -2.5796 -2.5796 -1.8315 -1.8315 -1.7663 -1.7663 -1.7607 -1.7607 -1.5856 -1.5856 -1.2403 -1.2403 -1.2204 -1.2204 5.3215 5.3215 6.0568 6.0568 6.2581 6.2581 6.3505 6.3505 6.3673 6.3673 6.8444 6.8444 7.2517 7.2517 7.3093 7.3093 7.5705 7.5705 8.0540 8.0540 8.0645 8.0645 8.6537 8.6537 8.9028 8.9028 8.9412 8.9412 8.9759 8.9760 9.5322 9.5322 9.5386 9.5386 9.5552 9.5552 9.9823 9.9823 10.3050 10.3050 10.4606 10.4606 10.5045 10.5045 11.5345 11.5345 11.5688 11.5688 13.2830 13.2830 13.5697 13.5697 13.8630 13.8630 13.8876 13.8876 14.3416 14.3416 15.0133 15.0133 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 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 = 0.2000 0.4950 0.3674 ( 5962 PWs) bands (ev): -2.6898 -2.6881 -2.6879 -2.6861 -2.1807 -2.1781 -2.0565 -2.0536 -1.8741 -1.8648 -1.7507 -1.7482 -1.4509 -1.4504 -1.3680 -1.3670 6.1004 6.1033 6.3243 6.3247 6.5393 6.5611 6.5850 6.5869 7.1211 7.1218 7.1545 7.1616 7.2926 7.2942 7.5293 7.5399 7.7450 7.7465 7.7836 7.7907 7.9780 7.9787 8.0609 8.0665 8.6007 8.6143 8.6400 8.6505 8.9734 8.9762 9.0141 9.0180 9.3604 9.3763 9.4240 9.4264 9.8983 9.9016 9.9579 9.9641 10.2627 10.2696 10.2979 10.3091 10.8257 10.8588 10.8875 10.9123 14.0234 14.0366 14.0401 14.0440 14.2293 14.2370 14.2768 14.2846 14.9698 15.0034 15.0252 15.0566 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 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 = 0.2000 0.4950 0.6124 ( 5948 PWs) bands (ev): -2.8126 -2.8126 -2.2832 -2.2832 -2.1079 -2.1017 -2.1017 -2.0930 -1.8531 -1.8531 -1.7053 -1.7053 -1.6857 -1.6652 -1.6652 -1.6644 6.3610 6.3650 6.3650 6.3654 6.6287 6.6287 7.0230 7.0719 7.1077 7.1077 7.2032 7.2033 7.4524 7.4720 7.4720 7.4975 7.6098 7.6098 7.8886 7.9080 7.9104 7.9104 8.2418 8.2418 8.6550 8.6696 8.6696 8.6708 8.8939 8.8939 9.0533 9.0535 9.0597 9.0597 9.2061 9.2061 9.9218 9.9325 9.9325 9.9454 10.0335 10.0335 10.0900 10.0900 10.7581 10.7581 10.7814 10.7952 13.9632 13.9672 13.9787 13.9787 14.3176 14.3451 14.3488 14.3488 14.7382 14.7382 14.9129 14.9690 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 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 = 0.2000 0.4950-0.1225 ( 5964 PWs) bands (ev): -3.0400 -3.0393 -2.4477 -2.4435 -2.2198 -2.2168 -2.0397 -2.0360 -1.9300 -1.9272 -1.8451 -1.8413 -1.1559 -1.1555 -1.1458 -1.1453 5.7725 5.7777 6.2165 6.2213 6.3143 6.3172 6.6339 6.6378 6.8825 6.8985 6.9765 7.0047 7.2248 7.2448 7.3649 7.3764 7.5434 7.5512 7.5943 7.6018 7.6657 7.6712 8.2406 8.2440 8.6306 8.6404 8.8362 8.8579 9.1383 9.1571 9.2293 9.2429 9.4197 9.4285 9.4812 9.4908 9.8628 9.8679 10.0105 10.0137 10.4921 10.4939 10.7688 10.7795 11.0126 11.0187 11.1849 11.1896 13.9290 13.9332 14.2089 14.2251 14.3563 14.3682 14.6622 14.6806 14.8183 14.8296 15.2900 15.3026 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 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 = 0.2000-0.3536-0.1225 ( 5949 PWs) bands (ev): -3.3848 -3.3845 -2.4886 -2.4871 -1.9635 -1.9577 -1.8562 -1.8474 -1.7061 -1.7029 -1.6401 -1.6304 -1.4297 -1.4256 -1.3680 -1.3667 5.6140 5.6183 5.9882 5.9912 6.3934 6.3958 6.6207 6.6424 6.7940 6.8004 7.0047 7.0332 7.2971 7.2982 7.3573 7.3679 7.6306 7.6398 7.8977 7.9159 8.1230 8.1494 8.6047 8.6069 8.7417 8.7540 8.8060 8.8161 8.9495 8.9556 9.3042 9.3083 9.4561 9.4624 9.5599 9.5739 9.7316 9.7473 9.9534 9.9568 10.3442 10.3552 10.4818 10.4821 11.1479 11.1522 11.3629 11.3636 13.4828 13.4887 13.7357 13.7567 13.9925 13.9942 14.1749 14.2094 14.4816 14.4921 14.7493 14.7642 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 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 = 0.2000-0.3536 0.3674 ( 5964 PWs) bands (ev): -3.0400 -3.0393 -2.4477 -2.4435 -2.2198 -2.2168 -2.0397 -2.0361 -1.9300 -1.9272 -1.8451 -1.8413 -1.1559 -1.1555 -1.1458 -1.1453 5.7725 5.7777 6.2165 6.2213 6.3144 6.3172 6.6339 6.6378 6.8825 6.8985 6.9766 7.0047 7.2247 7.2448 7.3649 7.3764 7.5434 7.5512 7.5942 7.6018 7.6657 7.6712 8.2406 8.2440 8.6306 8.6404 8.8362 8.8579 9.1383 9.1571 9.2293 9.2429 9.4197 9.4285 9.4812 9.4909 9.8628 9.8679 10.0105 10.0137 10.4921 10.4939 10.7688 10.7795 11.0126 11.0187 11.1849 11.1896 13.9290 13.9332 14.2089 14.2250 14.3563 14.3682 14.6622 14.6806 14.8183 14.8296 15.2900 15.3025 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 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 = 0.2000-0.3536-0.6124 ( 5921 PWs) bands (ev): -2.5192 -2.5182 -2.5174 -2.5174 -2.5015 -2.5015 -2.0721 -2.0721 -2.0449 -2.0388 -2.0388 -2.0344 -1.0739 -1.0739 -1.0584 -1.0584 6.0961 6.0961 6.3757 6.3971 6.4051 6.4051 6.6257 6.6300 6.6362 6.6362 6.9143 6.9143 7.0833 7.0833 7.3476 7.3570 7.3570 7.3723 7.6029 7.6029 7.7791 7.7791 7.7794 7.7888 8.6161 8.6349 8.6416 8.6416 9.0692 9.0692 9.1721 9.1721 9.4864 9.4925 9.5057 9.5057 10.1017 10.1017 10.1431 10.1431 10.7147 10.7186 10.7186 10.7279 11.0476 11.0655 11.0655 11.0887 14.3989 14.3989 14.4717 14.4812 14.4814 14.4814 14.7609 14.7609 15.3000 15.3000 15.3040 15.3356 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 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 = 0.2000-0.1414 0.0000 ( 5956 PWs) bands (ev): -3.8156 -3.8155 -2.6634 -2.6629 -1.6909 -1.6860 -1.5934 -1.5921 -1.5322 -1.5219 -1.4221 -1.4099 -1.3883 -1.3842 -1.3703 -1.3516 5.3953 5.3959 5.6527 5.6553 6.0855 6.1008 6.2168 6.2394 6.3469 6.3562 6.8722 6.8844 6.9624 6.9638 7.0319 7.0326 8.0212 8.0256 8.1109 8.1130 8.3151 8.3167 8.8418 8.8432 8.8606 8.8817 8.9277 8.9453 8.9560 8.9626 9.6396 9.6528 9.6840 9.6845 9.7794 9.7937 10.0279 10.0567 10.0921 10.0942 10.4909 10.5116 11.2916 11.2958 11.5839 11.5842 11.7445 11.7479 12.8879 12.9036 12.9743 12.9954 13.5662 13.5855 13.6673 13.6711 13.7950 13.7977 14.8970 14.9225 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 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 = 0.2000-0.1414 0.2449 ( 5962 PWs) bands (ev): -3.6011 -3.6011 -2.5796 -2.5796 -1.8315 -1.8315 -1.7663 -1.7663 -1.7607 -1.7607 -1.5856 -1.5856 -1.2403 -1.2403 -1.2204 -1.2204 5.3215 5.3215 6.0568 6.0568 6.2581 6.2581 6.3505 6.3505 6.3674 6.3674 6.8444 6.8444 7.2517 7.2517 7.3093 7.3093 7.5705 7.5705 8.0540 8.0540 8.0645 8.0645 8.6537 8.6537 8.9028 8.9028 8.9412 8.9412 8.9759 8.9760 9.5322 9.5322 9.5386 9.5386 9.5552 9.5552 9.9823 9.9823 10.3050 10.3050 10.4606 10.4606 10.5045 10.5045 11.5345 11.5345 11.5688 11.5688 13.2830 13.2830 13.5697 13.5697 13.8630 13.8630 13.8875 13.8876 14.3417 14.3417 15.0133 15.0133 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 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 = 0.2000-0.1414 0.4899 ( 5964 PWs) bands (ev): -3.0400 -3.0393 -2.4477 -2.4435 -2.2198 -2.2168 -2.0397 -2.0361 -1.9300 -1.9272 -1.8451 -1.8413 -1.1559 -1.1555 -1.1458 -1.1453 5.7725 5.7777 6.2165 6.2213 6.3144 6.3172 6.6339 6.6378 6.8825 6.8985 6.9766 7.0047 7.2247 7.2448 7.3649 7.3764 7.5434 7.5512 7.5943 7.6018 7.6657 7.6712 8.2406 8.2440 8.6306 8.6404 8.8362 8.8579 9.1383 9.1571 9.2293 9.2429 9.4197 9.4285 9.4812 9.4908 9.8628 9.8679 10.0105 10.0137 10.4921 10.4939 10.7688 10.7795 11.0126 11.0187 11.1849 11.1896 13.9290 13.9332 14.2089 14.2250 14.3563 14.3682 14.6622 14.6806 14.8183 14.8296 15.2901 15.3025 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 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 = 0.4000 0.1414 0.2449 ( 5930 PWs) bands (ev): -3.1898 -3.1890 -2.5051 -2.5003 -2.2046 -2.2019 -1.9252 -1.9230 -1.5900 -1.5785 -1.5575 -1.5564 -1.4783 -1.4744 -1.4692 -1.4579 5.7393 5.7458 6.0744 6.0788 6.3868 6.4017 6.5323 6.5506 6.8875 6.8949 7.2278 7.2699 7.4744 7.4767 7.5552 7.5597 7.6314 7.6428 7.6570 7.6778 8.0040 8.0099 8.3639 8.3704 8.7779 8.7849 8.9244 8.9310 8.9943 9.0028 9.3168 9.3227 9.3467 9.3722 9.4596 9.4770 9.6433 9.6486 9.7834 9.8117 10.3352 10.3375 10.6350 10.6470 10.7588 10.7711 11.1927 11.1961 13.7792 13.8013 13.8518 13.8874 14.0851 14.1006 14.2830 14.2972 14.6181 14.6238 14.8404 14.8455 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 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 = 0.4000 0.1414 0.4899 ( 5962 PWs) bands (ev): -2.6898 -2.6881 -2.6879 -2.6861 -2.1807 -2.1781 -2.0565 -2.0536 -1.8741 -1.8648 -1.7507 -1.7482 -1.4509 -1.4505 -1.3680 -1.3670 6.1004 6.1033 6.3243 6.3247 6.5393 6.5611 6.5850 6.5869 7.1211 7.1218 7.1545 7.1616 7.2926 7.2942 7.5293 7.5399 7.7450 7.7465 7.7836 7.7907 7.9780 7.9787 8.0609 8.0665 8.6007 8.6143 8.6400 8.6505 8.9734 8.9762 9.0141 9.0180 9.3604 9.3763 9.4240 9.4264 9.8983 9.9016 9.9579 9.9642 10.2627 10.2696 10.2979 10.3090 10.8257 10.8588 10.8875 10.9123 14.0234 14.0366 14.0401 14.0440 14.2292 14.2370 14.2768 14.2846 14.9698 15.0034 15.0252 15.0567 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 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 = 0.4000 0.1414-0.0000 ( 5949 PWs) bands (ev): -3.3848 -3.3845 -2.4886 -2.4871 -1.9635 -1.9577 -1.8562 -1.8474 -1.7061 -1.7029 -1.6401 -1.6303 -1.4297 -1.4256 -1.3680 -1.3667 5.6140 5.6183 5.9882 5.9912 6.3934 6.3958 6.6207 6.6424 6.7940 6.8004 7.0047 7.0332 7.2971 7.2982 7.3573 7.3679 7.6307 7.6398 7.8977 7.9159 8.1230 8.1495 8.6047 8.6069 8.7417 8.7540 8.8059 8.8161 8.9494 8.9556 9.3042 9.3083 9.4561 9.4624 9.5599 9.5739 9.7316 9.7473 9.9534 9.9568 10.3442 10.3552 10.4818 10.4821 11.1479 11.1522 11.3629 11.3636 13.4829 13.4887 13.7357 13.7567 13.9925 13.9943 14.1749 14.2094 14.4816 14.4921 14.7493 14.7642 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 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 = 0.4000 0.3536 0.3674 ( 5962 PWs) bands (ev): -2.6898 -2.6881 -2.6879 -2.6861 -2.1807 -2.1781 -2.0565 -2.0536 -1.8741 -1.8648 -1.7507 -1.7482 -1.4509 -1.4504 -1.3681 -1.3670 6.1004 6.1033 6.3243 6.3247 6.5393 6.5611 6.5850 6.5869 7.1211 7.1218 7.1545 7.1616 7.2926 7.2942 7.5293 7.5399 7.7450 7.7465 7.7836 7.7907 7.9780 7.9787 8.0609 8.0665 8.6007 8.6143 8.6400 8.6505 8.9734 8.9762 9.0141 9.0180 9.3604 9.3764 9.4240 9.4264 9.8983 9.9016 9.9579 9.9641 10.2627 10.2696 10.2979 10.3090 10.8257 10.8588 10.8875 10.9123 14.0234 14.0366 14.0401 14.0440 14.2292 14.2370 14.2768 14.2846 14.9698 15.0034 15.0253 15.0567 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 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 = 0.4000 0.3536 0.6124 ( 5948 PWs) bands (ev): -2.8126 -2.8126 -2.2832 -2.2831 -2.1079 -2.1017 -2.1017 -2.0930 -1.8531 -1.8531 -1.7053 -1.7053 -1.6857 -1.6652 -1.6652 -1.6644 6.3610 6.3650 6.3650 6.3654 6.6286 6.6286 7.0230 7.0719 7.1077 7.1077 7.2033 7.2033 7.4524 7.4720 7.4720 7.4975 7.6098 7.6098 7.8886 7.9080 7.9105 7.9105 8.2418 8.2418 8.6550 8.6696 8.6696 8.6708 8.8939 8.8939 9.0533 9.0535 9.0597 9.0597 9.2061 9.2061 9.9218 9.9325 9.9325 9.9454 10.0335 10.0335 10.0900 10.0900 10.7581 10.7581 10.7814 10.7952 13.9632 13.9672 13.9787 13.9787 14.3176 14.3451 14.3487 14.3487 14.7381 14.7382 14.9127 14.9688 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 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 = 0.4000 0.3536-0.1225 ( 5964 PWs) bands (ev): -3.0400 -3.0393 -2.4477 -2.4435 -2.2198 -2.2168 -2.0397 -2.0361 -1.9300 -1.9272 -1.8451 -1.8413 -1.1559 -1.1555 -1.1458 -1.1453 5.7725 5.7777 6.2165 6.2213 6.3143 6.3172 6.6339 6.6378 6.8825 6.8985 6.9766 7.0047 7.2248 7.2448 7.3649 7.3764 7.5434 7.5512 7.5943 7.6018 7.6657 7.6712 8.2406 8.2440 8.6306 8.6404 8.8362 8.8579 9.1383 9.1571 9.2293 9.2429 9.4197 9.4285 9.4812 9.4909 9.8628 9.8679 10.0105 10.0137 10.4921 10.4939 10.7688 10.7795 11.0126 11.0187 11.1849 11.1896 13.9290 13.9332 14.2089 14.2250 14.3563 14.3682 14.6622 14.6806 14.8183 14.8296 15.2900 15.3022 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 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 = 0.4000 0.5657 0.4899 ( 5962 PWs) bands (ev): -2.6898 -2.6881 -2.6879 -2.6861 -2.1807 -2.1781 -2.0565 -2.0536 -1.8741 -1.8648 -1.7507 -1.7482 -1.4509 -1.4504 -1.3681 -1.3670 6.1004 6.1033 6.3243 6.3247 6.5393 6.5611 6.5850 6.5869 7.1211 7.1218 7.1545 7.1616 7.2926 7.2942 7.5293 7.5399 7.7450 7.7465 7.7836 7.7907 7.9780 7.9787 8.0609 8.0665 8.6007 8.6143 8.6400 8.6505 8.9734 8.9762 9.0141 9.0180 9.3604 9.3764 9.4240 9.4264 9.8983 9.9016 9.9579 9.9642 10.2627 10.2696 10.2979 10.3090 10.8257 10.8588 10.8875 10.9123 14.0234 14.0366 14.0401 14.0440 14.2292 14.2370 14.2768 14.2846 14.9699 15.0036 15.0252 15.0567 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 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 = 0.4000 0.5657 0.9798 ( 5921 PWs) bands (ev): -2.5192 -2.5182 -2.5174 -2.5174 -2.5015 -2.5015 -2.0722 -2.0722 -2.0449 -2.0388 -2.0388 -2.0344 -1.0739 -1.0739 -1.0584 -1.0584 6.0961 6.0961 6.3757 6.3971 6.4051 6.4051 6.6257 6.6300 6.6362 6.6362 6.9143 6.9143 7.0832 7.0832 7.3476 7.3570 7.3570 7.3723 7.6030 7.6030 7.7791 7.7791 7.7794 7.7888 8.6160 8.6349 8.6416 8.6416 9.0693 9.0693 9.1721 9.1721 9.4864 9.4924 9.5057 9.5057 10.1017 10.1017 10.1431 10.1431 10.7147 10.7186 10.7186 10.7279 11.0476 11.0655 11.0655 11.0887 14.3989 14.3989 14.4717 14.4812 14.4814 14.4814 14.7609 14.7609 15.3000 15.3000 15.3040 15.3356 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 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 = 0.4000 0.5657-0.0000 ( 5930 PWs) bands (ev): -2.6648 -2.6648 -2.3254 -2.3254 -2.2552 -2.2552 -2.2405 -2.2405 -2.2392 -2.2392 -2.0861 -2.0861 -0.9388 -0.9388 -0.9333 -0.9333 6.1349 6.1349 6.1925 6.1925 6.3735 6.3735 6.6303 6.6303 6.6338 6.6338 6.7620 6.7620 6.9662 6.9662 7.1922 7.1922 7.2148 7.2148 7.3981 7.3981 7.6250 7.6250 7.7213 7.7213 8.7823 8.7823 8.9705 8.9705 9.0994 9.0994 9.1082 9.1082 9.3468 9.3468 9.4483 9.4483 10.0243 10.0243 10.0329 10.0329 11.0722 11.0722 11.0916 11.0916 11.2414 11.2414 11.2536 11.2536 14.6127 14.6127 14.9375 14.9375 14.9584 14.9584 15.0968 15.0968 15.3106 15.3106 15.5133 15.5134 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 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 = 0.4000-0.2828 0.0000 ( 5930 PWs) bands (ev): -3.1898 -3.1890 -2.5051 -2.5003 -2.2046 -2.2019 -1.9252 -1.9230 -1.5901 -1.5785 -1.5575 -1.5564 -1.4783 -1.4744 -1.4692 -1.4579 5.7393 5.7457 6.0744 6.0788 6.3868 6.4017 6.5323 6.5506 6.8875 6.8949 7.2278 7.2699 7.4744 7.4766 7.5552 7.5597 7.6314 7.6428 7.6570 7.6777 8.0039 8.0099 8.3639 8.3704 8.7779 8.7849 8.9244 8.9310 8.9943 9.0028 9.3168 9.3227 9.3467 9.3722 9.4596 9.4770 9.6433 9.6486 9.7834 9.8117 10.3352 10.3375 10.6350 10.6470 10.7588 10.7711 11.1927 11.1961 13.7792 13.8013 13.8518 13.8874 14.0851 14.1006 14.2830 14.2972 14.6181 14.6239 14.8404 14.8455 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 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 = 0.4000-0.2828 0.2449 ( 5964 PWs) bands (ev): -3.0400 -3.0393 -2.4477 -2.4435 -2.2198 -2.2168 -2.0397 -2.0360 -1.9300 -1.9272 -1.8451 -1.8413 -1.1559 -1.1555 -1.1458 -1.1453 5.7725 5.7777 6.2165 6.2213 6.3144 6.3172 6.6339 6.6378 6.8825 6.8985 6.9766 7.0047 7.2247 7.2448 7.3649 7.3764 7.5434 7.5512 7.5943 7.6018 7.6657 7.6712 8.2406 8.2440 8.6306 8.6404 8.8362 8.8579 9.1383 9.1571 9.2293 9.2429 9.4197 9.4285 9.4812 9.4908 9.8628 9.8679 10.0105 10.0137 10.4922 10.4939 10.7688 10.7795 11.0126 11.0187 11.1849 11.1896 13.9290 13.9332 14.2089 14.2250 14.3563 14.3682 14.6622 14.6806 14.8183 14.8296 15.2901 15.3023 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 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 = 0.4000-0.2828 0.4899 ( 5930 PWs) bands (ev): -2.6648 -2.6648 -2.3254 -2.3254 -2.2552 -2.2552 -2.2405 -2.2405 -2.2392 -2.2392 -2.0861 -2.0861 -0.9388 -0.9388 -0.9333 -0.9333 6.1349 6.1349 6.1925 6.1925 6.3735 6.3735 6.6303 6.6303 6.6338 6.6338 6.7620 6.7620 6.9662 6.9662 7.1922 7.1922 7.2148 7.2148 7.3981 7.3981 7.6250 7.6250 7.7213 7.7213 8.7823 8.7823 8.9705 8.9705 9.0994 9.0994 9.1082 9.1082 9.3468 9.3468 9.4483 9.4483 10.0243 10.0243 10.0329 10.0329 11.0722 11.0722 11.0916 11.0916 11.2414 11.2414 11.2536 11.2536 14.6127 14.6127 14.9375 14.9375 14.9584 14.9584 15.0968 15.0968 15.3106 15.3106 15.5133 15.5133 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 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 = 0.4000-0.0707 0.1225 ( 5949 PWs) bands (ev): -3.3848 -3.3845 -2.4886 -2.4871 -1.9635 -1.9577 -1.8562 -1.8474 -1.7061 -1.7028 -1.6401 -1.6304 -1.4297 -1.4256 -1.3680 -1.3667 5.6140 5.6183 5.9882 5.9912 6.3934 6.3958 6.6207 6.6424 6.7940 6.8004 7.0047 7.0332 7.2971 7.2982 7.3573 7.3679 7.6307 7.6398 7.8977 7.9159 8.1230 8.1495 8.6047 8.6069 8.7417 8.7540 8.8060 8.8161 8.9495 8.9556 9.3042 9.3083 9.4561 9.4624 9.5599 9.5739 9.7316 9.7473 9.9534 9.9568 10.3442 10.3552 10.4817 10.4821 11.1479 11.1522 11.3629 11.3636 13.4828 13.4887 13.7357 13.7567 13.9925 13.9942 14.1749 14.2094 14.4816 14.4921 14.7493 14.7642 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 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 = 0.4000-0.0707 0.3674 ( 5964 PWs) bands (ev): -3.0400 -3.0393 -2.4477 -2.4435 -2.2198 -2.2168 -2.0397 -2.0360 -1.9300 -1.9272 -1.8451 -1.8413 -1.1559 -1.1555 -1.1458 -1.1453 5.7725 5.7777 6.2165 6.2213 6.3144 6.3172 6.6339 6.6378 6.8825 6.8985 6.9765 7.0047 7.2247 7.2448 7.3649 7.3764 7.5434 7.5512 7.5943 7.6018 7.6657 7.6712 8.2406 8.2440 8.6306 8.6404 8.8362 8.8579 9.1383 9.1571 9.2293 9.2429 9.4197 9.4285 9.4812 9.4908 9.8628 9.8679 10.0105 10.0137 10.4922 10.4939 10.7688 10.7795 11.0126 11.0187 11.1849 11.1896 13.9290 13.9332 14.2089 14.2250 14.3563 14.3682 14.6622 14.6806 14.8183 14.8296 15.2900 15.3025 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 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 = 0.4000-0.0707 0.6124 ( 5921 PWs) bands (ev): -2.5192 -2.5182 -2.5174 -2.5174 -2.5016 -2.5015 -2.0722 -2.0722 -2.0448 -2.0388 -2.0388 -2.0344 -1.0739 -1.0739 -1.0584 -1.0584 6.0961 6.0961 6.3757 6.3971 6.4051 6.4051 6.6257 6.6300 6.6362 6.6362 6.9143 6.9143 7.0832 7.0832 7.3476 7.3570 7.3570 7.3723 7.6030 7.6030 7.7791 7.7791 7.7794 7.7888 8.6160 8.6349 8.6416 8.6416 9.0693 9.0693 9.1721 9.1721 9.4864 9.4924 9.5057 9.5057 10.1017 10.1017 10.1431 10.1431 10.7147 10.7186 10.7186 10.7279 11.0476 11.0655 11.0655 11.0887 14.3989 14.3989 14.4717 14.4812 14.4814 14.4814 14.7609 14.7609 15.3000 15.3000 15.3040 15.3356 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 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 12.1491 ev ! total energy = -223.32406043 Ry Harris-Foulkes estimate = -223.32406043 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 29.24033544 Ry hartree contribution = 36.98617659 Ry xc contribution = -86.25939295 Ry ewald contribution = -203.29117950 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Zr3N4.save init_run : 16.06s CPU 8.32s WALL ( 1 calls) electrons : 334.46s CPU 181.36s WALL ( 1 calls) Called by init_run: wfcinit : 15.56s CPU 8.04s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 295.25s CPU 160.65s WALL ( 14 calls) sum_band : 38.20s CPU 20.12s WALL ( 14 calls) v_of_rho : 0.24s CPU 0.11s WALL ( 15 calls) v_h : 0.08s CPU 0.04s WALL ( 15 calls) v_xc : 0.16s CPU 0.08s WALL ( 15 calls) newd : 0.60s CPU 0.34s WALL ( 15 calls) mix_rho : 0.10s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.41s WALL ( 1131 calls) cegterg : 289.50s CPU 157.72s WALL ( 546 calls) Called by sum_band: sum_band:bec : 1.35s CPU 0.72s WALL ( 546 calls) addusdens : 0.24s CPU 0.15s WALL ( 14 calls) Called by *egterg: h_psi : 186.86s CPU 99.11s WALL ( 2662 calls) s_psi : 10.42s CPU 5.34s WALL ( 2662 calls) g_psi : 0.35s CPU 0.17s WALL ( 2077 calls) cdiaghg : 73.83s CPU 42.85s WALL ( 2623 calls) cegterg:over : 12.82s CPU 6.76s WALL ( 2077 calls) cegterg:upda : 9.15s CPU 5.05s WALL ( 2077 calls) cegterg:last : 2.06s CPU 1.40s WALL ( 547 calls) cdiaghg:chol : 4.16s CPU 2.47s WALL ( 2623 calls) cdiaghg:inve : 2.78s CPU 1.62s WALL ( 2623 calls) cdiaghg:para : 4.78s CPU 2.90s WALL ( 5246 calls) Called by h_psi: h_psi:vloc : 158.18s CPU 84.28s WALL ( 2662 calls) h_psi:vnl : 28.16s CPU 14.58s WALL ( 2662 calls) add_vuspsi : 14.36s CPU 7.48s WALL ( 2662 calls) General routines calbec : 18.37s CPU 9.43s WALL ( 3208 calls) fft : 0.26s CPU 0.16s WALL ( 449 calls) ffts : 0.10s CPU 0.05s WALL ( 116 calls) fftw : 176.06s CPU 93.59s WALL ( 574900 calls) interpolate : 0.17s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 86.33s CPU 45.74s WALL ( 575465 calls) PWSCF : 5m54.41s CPU 3m16.65s WALL This run was terminated on: 4:28: 4 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=