Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:57 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 108 106 28 5830 5638 790 Max 109 107 29 5837 5653 797 Sum 3921 3827 1027 210045 203213 28567 bravais-lattice index = 14 lattice parameter (alat) = 11.2907 a.u. unit-cell volume = 2102.5998 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 11.290735 celldm(2)= 1.178834 celldm(3)= 1.239188 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.178834 0.000000 ) a(3) = ( 0.000000 0.000000 1.239188 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.848296 -0.000000 ) b(3) = ( 0.000000 0.000000 0.806980 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 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 Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2689934), wk = 0.0555556 k( 3) = ( 0.0000000 0.2827652 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2827652 0.2689934), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2689934), wk = 0.1111111 k( 7) = ( 0.2500000 0.2827652 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2827652 0.2689934), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2689934), wk = 0.0555556 k( 11) = ( -0.5000000 0.2827652 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2827652 0.2689934), wk = 0.1111111 k( 13) = ( -0.2500000 0.2827652 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.2827652 -0.2689934), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 210045 G-vectors FFT dimensions: ( 72, 80, 81) Smooth grid: 203213 G-vectors FFT dimensions: ( 72, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.27 Mb ( 1412, 152) NL pseudopotentials 3.75 Mb ( 706, 348) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5837) G-vector shells 0.02 Mb ( 2886) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.10 Mb ( 1412, 608) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 1.61 Mb ( 348, 2, 152) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 125.99900, renormalised to 126.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 31.1 secs total energy = -904.03714021 Ry Harris-Foulkes estimate = -907.62015939 Ry estimated scf accuracy < 4.95210744 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-03, avg # of iterations = 3.1 total cpu time spent up to now is 54.8 secs total energy = -902.55615081 Ry Harris-Foulkes estimate = -910.77713219 Ry estimated scf accuracy < 24.56900835 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-03, avg # of iterations = 3.2 total cpu time spent up to now is 74.6 secs total energy = -905.18897199 Ry Harris-Foulkes estimate = -906.76494120 Ry estimated scf accuracy < 6.00279314 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-03, avg # of iterations = 2.6 total cpu time spent up to now is 91.7 secs total energy = -905.96036119 Ry Harris-Foulkes estimate = -906.37227398 Ry estimated scf accuracy < 1.59979240 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.1 total cpu time spent up to now is 107.6 secs total energy = -905.92177596 Ry Harris-Foulkes estimate = -907.13597738 Ry estimated scf accuracy < 14.56830775 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.0 total cpu time spent up to now is 123.5 secs total energy = -906.18979366 Ry Harris-Foulkes estimate = -906.27787462 Ry estimated scf accuracy < 0.95349209 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 138.2 secs total energy = -906.22971115 Ry Harris-Foulkes estimate = -906.26295933 Ry estimated scf accuracy < 1.15581560 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 152.9 secs total energy = -906.23613728 Ry Harris-Foulkes estimate = -906.24237606 Ry estimated scf accuracy < 1.22806705 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 167.8 secs total energy = -906.17667281 Ry Harris-Foulkes estimate = -906.23658412 Ry estimated scf accuracy < 1.12845294 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 182.6 secs total energy = -906.24043376 Ry Harris-Foulkes estimate = -906.26400068 Ry estimated scf accuracy < 1.44189696 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 197.4 secs total energy = -906.23173560 Ry Harris-Foulkes estimate = -906.24922105 Ry estimated scf accuracy < 1.04928915 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 212.2 secs total energy = -906.22271153 Ry Harris-Foulkes estimate = -906.23880757 Ry estimated scf accuracy < 1.13656196 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 227.0 secs total energy = -906.22395728 Ry Harris-Foulkes estimate = -906.22780651 Ry estimated scf accuracy < 0.08404568 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 241.8 secs total energy = -906.22749387 Ry Harris-Foulkes estimate = -906.23344576 Ry estimated scf accuracy < 0.94707019 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 257.7 secs total energy = -906.22387508 Ry Harris-Foulkes estimate = -906.22788577 Ry estimated scf accuracy < 0.71488481 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 272.5 secs total energy = -906.21895932 Ry Harris-Foulkes estimate = -906.22470313 Ry estimated scf accuracy < 0.16911292 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 287.4 secs total energy = -906.21822094 Ry Harris-Foulkes estimate = -906.23453642 Ry estimated scf accuracy < 1.10380536 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 302.2 secs total energy = -906.22399766 Ry Harris-Foulkes estimate = -906.22454676 Ry estimated scf accuracy < 0.03829545 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 317.2 secs total energy = -906.22415228 Ry Harris-Foulkes estimate = -906.22440064 Ry estimated scf accuracy < 0.05369568 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 332.2 secs total energy = -906.22413385 Ry Harris-Foulkes estimate = -906.22422610 Ry estimated scf accuracy < 0.00550779 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 2.2 total cpu time spent up to now is 348.0 secs total energy = -906.22412111 Ry Harris-Foulkes estimate = -906.22416134 Ry estimated scf accuracy < 0.00158324 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.4 total cpu time spent up to now is 363.7 secs total energy = -906.22412882 Ry Harris-Foulkes estimate = -906.22413983 Ry estimated scf accuracy < 0.00308753 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 1.0 total cpu time spent up to now is 378.7 secs total energy = -906.22413261 Ry Harris-Foulkes estimate = -906.22414047 Ry estimated scf accuracy < 0.00034258 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 393.5 secs total energy = -906.22412751 Ry Harris-Foulkes estimate = -906.22413433 Ry estimated scf accuracy < 0.00011736 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 408.5 secs total energy = -906.22413124 Ry Harris-Foulkes estimate = -906.22413166 Ry estimated scf accuracy < 0.00002113 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 423.3 secs total energy = -906.22413142 Ry Harris-Foulkes estimate = -906.22413144 Ry estimated scf accuracy < 0.00000168 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 438.3 secs total energy = -906.22413143 Ry Harris-Foulkes estimate = -906.22413144 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-11, avg # of iterations = 1.4 total cpu time spent up to now is 453.5 secs total energy = -906.22413143 Ry Harris-Foulkes estimate = -906.22413143 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 468.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25375 PWs) bands (ev): -88.9660 -88.9660 -88.9638 -88.9638 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9726 -52.9726 -52.7999 -52.7999 -52.7997 -52.7997 -17.3948 -17.3948 -17.2355 -17.2355 -17.2221 -17.2221 -17.2104 -17.2104 -15.7569 -15.7569 -15.5584 -15.5584 -15.5345 -15.5345 -15.5280 -15.5280 -15.0754 -15.0754 -14.9809 -14.9809 -14.9143 -14.9143 -14.8830 -14.8830 -8.8998 -8.8998 -8.7620 -8.7620 -8.7297 -8.7297 -8.6502 -8.6502 -5.1619 -5.1619 -4.9793 -4.9793 -4.3683 -4.3683 -4.0344 -4.0344 -4.0016 -4.0016 -3.8738 -3.8738 -3.6296 -3.6296 -3.4666 -3.4666 -3.4452 -3.4452 -3.1635 -3.1635 -3.0855 -3.0855 -3.0786 -3.0786 -3.0008 -3.0008 -2.9014 -2.9014 -2.6190 -2.6190 -2.5973 -2.5973 -1.9623 -1.9623 -1.7917 -1.7917 -1.5574 -1.5574 -1.4378 -1.4378 -1.3440 -1.3440 -1.2888 -1.2888 -1.0085 -1.0085 -0.8927 -0.8927 -0.7301 -0.7301 -0.6907 -0.6907 -0.2769 -0.2769 -0.0722 -0.0722 0.0079 0.0079 1.0753 1.0753 1.1592 1.1592 1.1817 1.1817 1.8073 1.8073 1.9223 1.9223 2.0295 2.0295 2.0885 2.0885 2.1110 2.1110 2.7077 2.7077 3.4097 3.4097 3.4342 3.4342 3.4371 3.4371 3.4740 3.4740 6.4595 6.4595 6.7043 6.7043 7.0382 7.0382 7.1117 7.1117 7.1618 7.1618 7.2030 7.2030 7.2830 7.2830 7.4167 7.4167 7.5735 7.5735 7.7398 7.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2248 0.2248 0.0457 0.0457 0.0372 0.0372 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2690 ( 25384 PWs) bands (ev): -88.9660 -88.9660 -88.9638 -88.9638 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9726 -52.9726 -52.7999 -52.7999 -52.7998 -52.7998 -17.3521 -17.3521 -17.2655 -17.2655 -17.2279 -17.2279 -17.2153 -17.2153 -15.7320 -15.7320 -15.6341 -15.6341 -15.5437 -15.5437 -15.5402 -15.5402 -15.0228 -15.0228 -14.9736 -14.9736 -14.8957 -14.8957 -14.8803 -14.8803 -8.8630 -8.8630 -8.7563 -8.7563 -8.7402 -8.7402 -8.7391 -8.7391 -5.0314 -5.0314 -4.9304 -4.9304 -4.2502 -4.2502 -4.0513 -4.0513 -3.9028 -3.9028 -3.7302 -3.7302 -3.6782 -3.6782 -3.4392 -3.4392 -3.4252 -3.4252 -3.3816 -3.3816 -3.1904 -3.1904 -3.1341 -3.1341 -3.1170 -3.1170 -3.0072 -3.0072 -2.8084 -2.8084 -2.7263 -2.7263 -1.9327 -1.9327 -1.7680 -1.7680 -1.5992 -1.5992 -1.4345 -1.4345 -1.3271 -1.3271 -1.2065 -1.2065 -0.8379 -0.8379 -0.8088 -0.8088 -0.8035 -0.8035 -0.7020 -0.7020 -0.1598 -0.1598 -0.0198 -0.0198 0.3884 0.3884 0.8723 0.8723 0.9814 0.9814 1.0585 1.0585 1.9118 1.9118 1.9890 1.9890 2.1490 2.1490 2.2174 2.2174 2.2741 2.2741 2.5166 2.5166 3.3798 3.3798 3.4035 3.4035 3.4119 3.4119 3.4183 3.4183 6.7024 6.7024 6.7509 6.7509 6.8981 6.8981 6.9733 6.9733 6.9960 6.9960 7.2442 7.2442 7.3342 7.3342 7.4453 7.4453 7.5089 7.5089 7.5963 7.5963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7224 0.7224 0.3136 0.3136 0.1982 0.1982 0.1333 0.1333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2828-0.0000 ( 25422 PWs) bands (ev): -88.9661 -88.9661 -88.9640 -88.9640 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9727 -52.9727 -52.7999 -52.7999 -52.7998 -52.7998 -17.3598 -17.3598 -17.2848 -17.2848 -17.2107 -17.2107 -17.2094 -17.2094 -15.7189 -15.7189 -15.6303 -15.6303 -15.5188 -15.5188 -15.5114 -15.5114 -15.0520 -15.0520 -15.0053 -15.0053 -14.9054 -14.9054 -14.8902 -14.8902 -8.8603 -8.8603 -8.7762 -8.7762 -8.7302 -8.7302 -8.6733 -8.6733 -5.1158 -5.1158 -5.0215 -5.0215 -4.3165 -4.3165 -4.1292 -4.1292 -3.9555 -3.9555 -3.7839 -3.7839 -3.7448 -3.7448 -3.5105 -3.5105 -3.2837 -3.2837 -3.0961 -3.0961 -3.0918 -3.0918 -3.0819 -3.0819 -2.9657 -2.9657 -2.9175 -2.9175 -2.7755 -2.7755 -2.7039 -2.7039 -1.8538 -1.8538 -1.6372 -1.6372 -1.6141 -1.6141 -1.3837 -1.3837 -1.2454 -1.2454 -1.1922 -1.1922 -1.1265 -1.1265 -0.8113 -0.8113 -0.7887 -0.7887 -0.7725 -0.7725 -0.5447 -0.5447 -0.2944 -0.2944 0.2376 0.2376 0.7062 0.7062 1.1920 1.1920 1.2191 1.2191 1.9627 1.9627 1.9799 1.9799 2.0612 2.0612 2.1234 2.1234 2.3224 2.3224 2.6102 2.6102 3.3823 3.3823 3.4034 3.4034 3.4349 3.4349 3.4474 3.4474 6.6819 6.6819 6.8512 6.8512 6.8697 6.8697 7.1059 7.1059 7.2475 7.2475 7.2504 7.2504 7.3079 7.3079 7.4311 7.4311 7.6161 7.6161 7.6708 7.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6845 0.6845 0.3158 0.3158 0.0435 0.0435 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2828 0.2690 ( 25407 PWs) bands (ev): -88.9661 -88.9661 -88.9639 -88.9639 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9726 -52.9726 -52.7999 -52.7999 -52.7998 -52.7998 -17.3259 -17.3259 -17.2775 -17.2775 -17.2341 -17.2341 -17.2227 -17.2227 -15.7124 -15.7124 -15.6650 -15.6650 -15.5395 -15.5395 -15.5393 -15.5393 -15.0066 -15.0066 -14.9813 -14.9813 -14.8948 -14.8948 -14.8863 -14.8863 -8.8415 -8.8415 -8.7894 -8.7894 -8.7411 -8.7411 -8.7232 -8.7232 -5.0063 -5.0063 -4.9541 -4.9541 -4.2358 -4.2358 -4.1334 -4.1334 -3.8444 -3.8444 -3.7361 -3.7361 -3.6482 -3.6482 -3.5276 -3.5276 -3.3103 -3.3103 -3.2989 -3.2989 -3.1665 -3.1665 -3.1246 -3.1246 -3.1175 -3.1175 -3.0700 -3.0700 -2.7696 -2.7696 -2.7411 -2.7411 -1.8848 -1.8848 -1.8137 -1.8137 -1.6089 -1.6089 -1.4352 -1.4352 -1.4145 -1.4145 -1.2558 -1.2558 -0.9219 -0.9219 -0.8332 -0.8332 -0.6862 -0.6862 -0.5314 -0.5314 -0.3911 -0.3911 -0.1883 -0.1883 0.5603 0.5603 0.7758 0.7758 1.0128 1.0128 1.0979 1.0979 1.9482 1.9482 1.9653 1.9653 2.0353 2.0353 2.1760 2.1760 2.4157 2.4157 2.5164 2.5164 3.4023 3.4023 3.4131 3.4131 3.4256 3.4256 3.4382 3.4382 6.6299 6.6299 6.6385 6.6385 6.9367 6.9367 7.0753 7.0753 7.1315 7.1315 7.2049 7.2049 7.3866 7.3866 7.4885 7.4885 7.5653 7.5653 7.6342 7.6342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3332 0.3332 0.1840 0.1840 0.0829 0.0829 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 25366 PWs) bands (ev): -88.9659 -88.9659 -88.9638 -88.9638 -54.6370 -54.6370 -54.6360 -54.6360 -52.9740 -52.9740 -52.9726 -52.9726 -52.7999 -52.7999 -52.7998 -52.7998 -17.3694 -17.3694 -17.2450 -17.2450 -17.2323 -17.2323 -17.2169 -17.2169 -15.7270 -15.7270 -15.5819 -15.5819 -15.5354 -15.5354 -15.5350 -15.5350 -15.0544 -15.0544 -14.9848 -14.9848 -14.9173 -14.9173 -14.8979 -14.8979 -8.8789 -8.8789 -8.7819 -8.7819 -8.7191 -8.7191 -8.6626 -8.6626 -5.1206 -5.1206 -4.9923 -4.9923 -4.4177 -4.4177 -4.2466 -4.2466 -3.8779 -3.8779 -3.7649 -3.7649 -3.6557 -3.6557 -3.4378 -3.4378 -3.3919 -3.3919 -3.1973 -3.1973 -3.1001 -3.1001 -3.0982 -3.0982 -2.9663 -2.9663 -2.9024 -2.9024 -2.6645 -2.6645 -2.6433 -2.6433 -1.9551 -1.9551 -1.9034 -1.9034 -1.6092 -1.6092 -1.2543 -1.2543 -1.1820 -1.1820 -1.1340 -1.1340 -0.9852 -0.9852 -0.8426 -0.8426 -0.8149 -0.8149 -0.7314 -0.7314 -0.3766 -0.3766 -0.2809 -0.2809 0.1501 0.1501 0.9419 0.9419 1.0916 1.0916 1.1850 1.1850 1.9173 1.9173 1.9320 1.9320 2.0461 2.0461 2.0993 2.0993 2.2440 2.2440 2.6590 2.6590 3.3908 3.3908 3.4145 3.4145 3.4300 3.4300 3.4503 3.4503 6.7565 6.7565 6.8349 6.8349 7.0174 7.0174 7.0306 7.0306 7.0576 7.0576 7.1182 7.1182 7.4142 7.4142 7.4358 7.4358 7.4444 7.4444 7.8785 7.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5371 0.5371 0.1697 0.1697 0.0611 0.0611 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2690 ( 25398 PWs) bands (ev): -88.9661 -88.9661 -88.9639 -88.9639 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9727 -52.9727 -52.7999 -52.7999 -52.7998 -52.7998 -17.3335 -17.3335 -17.2651 -17.2651 -17.2309 -17.2309 -17.2291 -17.2291 -15.7107 -15.7107 -15.6340 -15.6340 -15.5589 -15.5589 -15.5541 -15.5541 -15.0064 -15.0064 -14.9700 -14.9700 -14.9011 -14.9011 -14.8920 -14.8920 -8.8487 -8.8487 -8.7774 -8.7774 -8.7391 -8.7391 -8.7342 -8.7342 -4.9980 -4.9980 -4.9271 -4.9271 -4.3050 -4.3050 -4.1778 -4.1778 -3.8413 -3.8413 -3.6876 -3.6876 -3.6147 -3.6147 -3.5215 -3.5215 -3.4470 -3.4470 -3.4212 -3.4212 -3.1715 -3.1715 -3.1494 -3.1494 -3.0727 -3.0727 -3.0154 -3.0154 -2.7696 -2.7696 -2.6924 -2.6924 -1.8352 -1.8352 -1.8184 -1.8184 -1.6636 -1.6636 -1.4125 -1.4125 -1.2332 -1.2332 -1.1852 -1.1852 -0.8861 -0.8861 -0.8485 -0.8485 -0.7082 -0.7082 -0.6237 -0.6237 -0.2560 -0.2560 -0.1401 -0.1401 0.4342 0.4342 0.7842 0.7842 0.9201 0.9201 1.1667 1.1667 1.9561 1.9561 2.0013 2.0013 2.0897 2.0897 2.1709 2.1709 2.3577 2.3577 2.5049 2.5049 3.3881 3.3881 3.3993 3.3993 3.4197 3.4197 3.4323 3.4323 6.7507 6.7507 6.7991 6.7991 6.8505 6.8505 6.9957 6.9957 7.1164 7.1164 7.2510 7.2510 7.3728 7.3728 7.3843 7.3843 7.5421 7.5421 7.6521 7.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5862 0.5862 0.3837 0.3837 0.1224 0.1224 0.0522 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2828-0.0000 ( 25419 PWs) bands (ev): -88.9661 -88.9661 -88.9640 -88.9640 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9727 -52.9727 -52.7999 -52.7999 -52.7998 -52.7998 -17.3385 -17.3385 -17.2733 -17.2733 -17.2343 -17.2343 -17.2187 -17.2187 -15.6935 -15.6935 -15.6197 -15.6197 -15.5430 -15.5430 -15.5248 -15.5248 -15.0385 -15.0385 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6805 0.6805 0.1206 0.1206 0.0452 0.0452 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2828 0.2690 ( 25427 PWs) bands (ev): -88.9662 -88.9662 -88.9640 -88.9640 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9727 -52.9727 -52.7999 -52.7999 -52.7998 -52.7998 -17.3112 -17.3112 -17.2703 -17.2703 -17.2433 -17.2433 -17.2326 -17.2326 -15.6954 -15.6954 -15.6579 -15.6579 -15.5571 -15.5571 -15.5533 -15.5533 -14.9964 -14.9964 -14.9778 -14.9778 -14.8996 -14.8996 -14.8934 -14.8934 -8.8280 -8.8280 -8.7827 -8.7827 -8.7539 -8.7539 -8.7313 -8.7313 -5.0113 -5.0113 -4.9662 -4.9662 -4.2511 -4.2511 -4.1457 -4.1457 -3.8051 -3.8051 -3.7018 -3.7018 -3.6621 -3.6621 -3.5636 -3.5636 -3.3562 -3.3562 -3.3170 -3.3170 -3.1701 -3.1701 -3.1451 -3.1451 -3.0594 -3.0594 -3.0088 -3.0088 -2.7742 -2.7742 -2.7445 -2.7445 -1.8496 -1.8496 -1.8291 -1.8291 -1.5982 -1.5982 -1.4854 -1.4854 -1.3170 -1.3170 -1.2651 -1.2651 -0.9205 -0.9205 -0.8801 -0.8801 -0.7701 -0.7701 -0.5643 -0.5643 -0.3433 -0.3433 -0.0927 -0.0927 0.5887 0.5887 0.8277 0.8277 0.8792 0.8792 1.0954 1.0954 1.9482 1.9482 1.9836 1.9836 2.0638 2.0638 2.2255 2.2255 2.3843 2.3843 2.4898 2.4898 3.3901 3.3901 3.4057 3.4057 3.4135 3.4135 3.4361 3.4361 6.6737 6.6737 6.6983 6.6983 7.0079 7.0079 7.0519 7.0519 7.1184 7.1184 7.2819 7.2819 7.4078 7.4078 7.5045 7.5045 7.5451 7.5451 7.6511 7.6511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.1118 -2.9227 -2.9227 -2.9227 -2.9227 -2.6878 -2.6878 -2.6878 -2.6878 -1.9875 -1.9875 -1.9875 -1.9875 -1.3611 -1.3611 -1.3610 -1.3610 -0.9785 -0.9785 -0.9785 -0.9785 -0.8411 -0.8411 -0.8410 -0.8410 -0.8275 -0.8275 -0.8275 -0.8275 -0.5464 -0.5464 -0.5464 -0.5464 0.5146 0.5146 0.5146 0.5146 1.1597 1.1597 1.1597 1.1597 1.9585 1.9585 1.9587 1.9587 2.0886 2.0886 2.0889 2.0889 2.4991 2.4991 2.4991 2.4991 3.3733 3.3733 3.3734 3.3734 3.4303 3.4303 3.4303 3.4303 6.9400 6.9400 6.9400 6.9400 6.9523 6.9523 6.9523 6.9523 7.1597 7.1597 7.1598 7.1598 7.3731 7.3731 7.3731 7.3731 8.0668 8.0674 8.0677 8.0678 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 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0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2828 0.0000 ( 25384 PWs) bands (ev): -88.9660 -88.9660 -88.9639 -88.9639 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9726 -52.9726 -52.7999 -52.7999 -52.7998 -52.7998 -17.2870 -17.2870 -17.2869 -17.2869 -17.2456 -17.2456 -17.2455 -17.2455 -15.6360 -15.6360 -15.6360 -15.6360 -15.5554 -15.5554 -15.5554 -15.5554 -15.0133 -15.0133 -15.0133 -15.0133 -14.9146 -14.9146 -14.9146 -14.9146 -8.7949 -8.7949 -8.7948 -8.7948 -8.7258 -8.7258 -8.7258 -8.7258 -5.0844 -5.0844 -5.0843 -5.0843 -4.3318 -4.3318 -4.3317 -4.3317 -3.7562 -3.7562 -3.7562 -3.7562 -3.4997 -3.4997 -3.4996 -3.4996 -3.2395 -3.2395 -3.2394 -3.2394 -3.1052 -3.1052 -3.1052 -3.1052 -2.9415 -2.9415 -2.9415 -2.9415 -2.8313 -2.8313 -2.8313 -2.8313 -1.8442 -1.8442 -1.8442 -1.8442 -1.4061 -1.4061 -1.4061 -1.4061 -1.0939 -1.0939 -1.0939 -1.0939 -1.0834 -1.0834 -1.0833 -1.0833 -0.8331 -0.8331 -0.8331 -0.8331 -0.2691 -0.2691 -0.2690 -0.2690 0.6046 0.6046 0.6046 0.6046 1.0479 1.0479 1.0480 1.0480 1.9306 1.9306 1.9308 1.9308 2.0020 2.0020 2.0022 2.0022 2.5608 2.5608 2.5609 2.5609 3.4144 3.4144 3.4145 3.4145 3.4431 3.4431 3.4431 3.4431 6.9666 6.9666 6.9666 6.9666 7.0906 7.0906 7.0906 7.0906 7.2226 7.2226 7.2226 7.2226 7.2519 7.2519 7.2519 7.2519 7.8317 7.8317 7.8317 7.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-15.6197 -15.6197 -15.5430 -15.5430 -15.5248 -15.5248 -15.0385 -15.0385 -15.0043 -15.0043 -14.9105 -14.9105 -14.9009 -14.9009 -8.8410 -8.8410 -8.7618 -8.7618 -8.7491 -8.7491 -8.6888 -8.6888 -5.1103 -5.1103 -5.0425 -5.0425 -4.3467 -4.3467 -4.2348 -4.2348 -3.8016 -3.8016 -3.7682 -3.7682 -3.6846 -3.6846 -3.4843 -3.4843 -3.2994 -3.2994 -3.1095 -3.1095 -3.1046 -3.1046 -3.0939 -3.0939 -2.9602 -2.9602 -2.9234 -2.9234 -2.8032 -2.8032 -2.7703 -2.7703 -1.8324 -1.8324 -1.8074 -1.8074 -1.4892 -1.4892 -1.3074 -1.3074 -1.1962 -1.1962 -1.1902 -1.1902 -1.1667 -1.1667 -0.8610 -0.8610 -0.8341 -0.8341 -0.7668 -0.7668 -0.5039 -0.5039 -0.2114 -0.2114 0.3543 0.3543 0.7547 0.7547 1.0696 1.0696 1.1476 1.1476 1.9275 1.9275 1.9594 1.9594 2.0301 2.0301 2.0828 2.0828 2.4228 2.4228 2.6116 2.6116 3.3826 3.3826 3.4199 3.4199 3.4344 3.4344 3.4525 3.4525 6.8199 6.8199 6.9144 6.9144 6.9598 6.9598 7.0945 7.0945 7.1874 7.1874 7.2467 7.2467 7.2844 7.2844 7.4434 7.4434 7.7040 7.7041 7.8208 7.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6804 0.6804 0.1206 0.1206 0.0452 0.0452 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2828-0.2690 ( 25427 PWs) bands (ev): -88.9662 -88.9662 -88.9640 -88.9640 -54.6370 -54.6370 -54.6360 -54.6360 -52.9741 -52.9741 -52.9727 -52.9727 -52.7999 -52.7999 -52.7998 -52.7998 -17.3112 -17.3112 -17.2703 -17.2703 -17.2434 -17.2434 -17.2325 -17.2325 -15.6954 -15.6954 -15.6579 -15.6579 -15.5571 -15.5571 -15.5533 -15.5533 -14.9964 -14.9964 -14.9778 -14.9778 -14.8996 -14.8996 -14.8934 -14.8934 -8.8280 -8.8280 -8.7828 -8.7828 -8.7538 -8.7538 -8.7314 -8.7314 -5.0112 -5.0112 -4.9662 -4.9662 -4.2511 -4.2511 -4.1456 -4.1456 -3.8051 -3.8051 -3.7018 -3.7018 -3.6621 -3.6621 -3.5637 -3.5637 -3.3562 -3.3562 -3.3170 -3.3170 -3.1701 -3.1701 -3.1451 -3.1451 -3.0594 -3.0594 -3.0088 -3.0088 -2.7742 -2.7742 -2.7445 -2.7445 -1.8496 -1.8496 -1.8291 -1.8291 -1.5982 -1.5982 -1.4854 -1.4854 -1.3170 -1.3170 -1.2651 -1.2651 -0.9205 -0.9205 -0.8801 -0.8801 -0.7701 -0.7701 -0.5644 -0.5644 -0.3433 -0.3433 -0.0927 -0.0927 0.5887 0.5887 0.8277 0.8277 0.8792 0.8792 1.0954 1.0954 1.9485 1.9485 1.9834 1.9834 2.0638 2.0638 2.2253 2.2253 2.3843 2.3843 2.4898 2.4898 3.3901 3.3901 3.4057 3.4057 3.4135 3.4135 3.4362 3.4362 6.6737 6.6737 6.6983 6.6983 7.0079 7.0079 7.0519 7.0519 7.1184 7.1184 7.2819 7.2819 7.4078 7.4078 7.5045 7.5045 7.5451 7.5452 7.6512 7.6512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5511 0.5511 0.2797 0.2797 0.1797 0.1797 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3929 ev ! total energy = -906.22413143 Ry Harris-Foulkes estimate = -906.22413143 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -803.09547977 Ry hartree contribution = 440.31210559 Ry xc contribution = -162.54190326 Ry ewald contribution = -380.89544352 Ry smearing contrib. (-TS) = -0.00341047 Ry convergence has been achieved in 29 iterations Writing output data file CoxC2N3x2.save init_run : 13.24s CPU 8.78s WALL ( 1 calls) electrons : 671.95s CPU 458.78s WALL ( 1 calls) Called by init_run: wfcinit : 11.69s CPU 7.69s WALL ( 1 calls) potinit : 0.35s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 507.10s CPU 372.53s WALL ( 29 calls) sum_band : 157.22s CPU 82.00s WALL ( 29 calls) v_of_rho : 0.73s CPU 0.39s WALL ( 30 calls) v_h : 0.04s CPU 0.03s WALL ( 30 calls) v_xc : 0.69s CPU 0.36s WALL ( 30 calls) newd : 5.18s CPU 2.90s WALL ( 30 calls) mix_rho : 1.06s CPU 0.56s WALL ( 29 calls) Called by c_bands: init_us_2 : 4.52s CPU 2.31s WALL ( 826 calls) cegterg : 472.38s CPU 354.07s WALL ( 406 calls) Called by sum_band: sum_band:bec : 3.75s CPU 1.87s WALL ( 406 calls) addusdens : 2.56s CPU 1.94s WALL ( 29 calls) Called by *egterg: h_psi : 362.07s CPU 249.54s WALL ( 992 calls) s_psi : 20.06s CPU 19.96s WALL ( 992 calls) g_psi : 0.83s CPU 0.87s WALL ( 572 calls) cdiaghg : 23.19s CPU 23.63s WALL ( 978 calls) cegterg:over : 18.47s CPU 18.36s WALL ( 572 calls) cegterg:upda : 15.79s CPU 15.83s WALL ( 572 calls) cegterg:last : 8.56s CPU 8.53s WALL ( 406 calls) cdiaghg:chol : 1.30s CPU 1.45s WALL ( 978 calls) cdiaghg:inve : 0.98s CPU 1.02s WALL ( 978 calls) cdiaghg:para : 1.89s CPU 1.91s WALL ( 1956 calls) Called by h_psi: h_psi:vloc : 308.73s CPU 200.25s WALL ( 992 calls) h_psi:vnl : 49.04s CPU 46.31s WALL ( 992 calls) add_vuspsi : 21.19s CPU 20.84s WALL ( 992 calls) General routines calbec : 60.08s CPU 41.85s WALL ( 1398 calls) fft : 1.70s CPU 0.93s WALL ( 914 calls) ffts : 0.48s CPU 0.24s WALL ( 236 calls) fftw : 392.37s CPU 240.02s WALL ( 654440 calls) interpolate : 0.87s CPU 0.47s WALL ( 236 calls) Parallel routines fft_scatter : 125.13s CPU 84.52s WALL ( 655590 calls) PWSCF : 11m33.85s CPU 7m58.42s WALL This run was terminated on: 18:58:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=