Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 16 4 1845 804 122 Max 28 17 5 1856 830 135 Sum 2001 1161 341 133357 58901 9181 bravais-lattice index = 14 lattice parameter (alat) = 8.8061 a.u. unit-cell volume = 1354.0675 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.806123 celldm(2)= 1.000000 celldm(3)= 1.982833 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.982833 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.504329 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9914163 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9914163 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9914163 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9914163 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9914163 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9914163 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9914163 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9914163 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1681097), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1681097), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1681097), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1681097), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1681097), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1681097), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1681097), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1681097), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1681097), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1681097), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 133357 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 58901 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 222, 140) NL pseudopotentials 0.63 Mb ( 111, 372) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1847) G-vector shells 0.01 Mb ( 937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 222, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.59 Mb ( 372, 2, 140) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 115.99081, renormalised to 116.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.3 secs total energy = -762.31925241 Ry Harris-Foulkes estimate = -766.28297423 Ry estimated scf accuracy < 5.32832451 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-03, avg # of iterations = 3.5 total cpu time spent up to now is 32.7 secs total energy = -764.09948900 Ry Harris-Foulkes estimate = -766.87582250 Ry estimated scf accuracy < 5.78863306 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-03, avg # of iterations = 1.1 negative rho (up, down): 1.743E-03 0.000E+00 total cpu time spent up to now is 40.6 secs total energy = -764.39605965 Ry Harris-Foulkes estimate = -764.67714693 Ry estimated scf accuracy < 0.63278522 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 4.0 negative rho (up, down): 1.167E-02 0.000E+00 total cpu time spent up to now is 57.5 secs total energy = -765.28583766 Ry Harris-Foulkes estimate = -765.37765687 Ry estimated scf accuracy < 0.56433591 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 1.0 negative rho (up, down): 4.165E-02 0.000E+00 total cpu time spent up to now is 65.3 secs total energy = -765.22008059 Ry Harris-Foulkes estimate = -765.29707026 Ry estimated scf accuracy < 0.36011777 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 2.0 negative rho (up, down): 2.553E-02 0.000E+00 total cpu time spent up to now is 73.9 secs total energy = -765.24782643 Ry Harris-Foulkes estimate = -765.24564134 Ry estimated scf accuracy < 0.10982707 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-05, avg # of iterations = 1.1 negative rho (up, down): 3.051E-03 0.000E+00 total cpu time spent up to now is 81.7 secs total energy = -765.21856178 Ry Harris-Foulkes estimate = -765.25181445 Ry estimated scf accuracy < 0.12781120 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-05, avg # of iterations = 2.1 negative rho (up, down): 1.461E-04 0.000E+00 total cpu time spent up to now is 90.7 secs total energy = -765.22066345 Ry Harris-Foulkes estimate = -765.22789962 Ry estimated scf accuracy < 0.06978338 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 2.2 negative rho (up, down): 9.521E-04 0.000E+00 total cpu time spent up to now is 99.9 secs total energy = -765.22601526 Ry Harris-Foulkes estimate = -765.22711703 Ry estimated scf accuracy < 0.05781057 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-05, avg # of iterations = 1.5 total cpu time spent up to now is 107.9 secs total energy = -765.20465894 Ry Harris-Foulkes estimate = -765.22758944 Ry estimated scf accuracy < 0.04654979 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-05, avg # of iterations = 2.8 total cpu time spent up to now is 118.7 secs total energy = -765.21055491 Ry Harris-Foulkes estimate = -765.21474596 Ry estimated scf accuracy < 0.00956391 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 5.2 total cpu time spent up to now is 131.2 secs total energy = -765.21111260 Ry Harris-Foulkes estimate = -765.21229286 Ry estimated scf accuracy < 0.00271279 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.9 total cpu time spent up to now is 144.0 secs total energy = -765.21172914 Ry Harris-Foulkes estimate = -765.21172618 Ry estimated scf accuracy < 0.00002168 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 4.4 total cpu time spent up to now is 161.6 secs total energy = -765.21183494 Ry Harris-Foulkes estimate = -765.21185514 Ry estimated scf accuracy < 0.00004181 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 4.3 total cpu time spent up to now is 174.5 secs total energy = -765.21184319 Ry Harris-Foulkes estimate = -765.21184314 Ry estimated scf accuracy < 0.00000012 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.5 total cpu time spent up to now is 191.9 secs total energy = -765.21184390 Ry Harris-Foulkes estimate = -765.21184418 Ry estimated scf accuracy < 0.00000061 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 206.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7403 PWs) bands (ev): -12.5480 -12.5480 -11.9474 -11.9474 -11.2040 -11.2040 -10.1562 -10.1562 -10.1509 -10.1509 -10.1042 -10.1042 -9.9558 -9.9558 -9.9222 -9.9222 -9.6526 -9.6526 -9.5363 -9.5363 -9.2967 -9.2967 -9.2843 -9.2843 -3.2140 -3.2140 -2.5370 -2.5370 0.2002 0.2002 0.6322 0.6322 1.7380 1.7380 1.8287 1.8287 2.1467 2.1467 2.1784 2.1784 2.1793 2.1793 2.3039 2.3039 2.3759 2.3759 2.4520 2.4520 2.5402 2.5402 2.7841 2.7841 2.8965 2.8965 2.9653 2.9653 3.1148 3.1148 3.2761 3.2761 3.3484 3.3484 3.4469 3.4469 3.8226 3.8226 3.9682 3.9682 4.0212 4.0212 4.2109 4.2109 4.3449 4.3449 4.4002 4.4002 4.6461 4.6461 4.7681 4.7681 4.7954 4.7954 4.8033 4.8033 4.8247 4.8247 5.5050 5.5050 5.6087 5.6087 5.8874 5.8874 6.1001 6.1001 6.1157 6.1157 6.3136 6.3136 6.3207 6.3207 6.3847 6.3847 6.5624 6.5624 6.6052 6.6052 6.6555 6.6555 6.6782 6.6782 7.0459 7.0459 7.0784 7.0784 7.4307 7.4307 8.5180 8.5180 10.9430 10.9430 12.3214 12.3214 13.5435 13.5435 13.5702 13.5702 13.8236 13.8236 15.1968 15.1968 15.8581 15.8581 16.0229 16.0229 16.3468 16.3468 16.4588 16.4588 16.6745 16.6745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1681 ( 7410 PWs) bands (ev): -12.4480 -12.4480 -12.1777 -12.1777 -10.8854 -10.8854 -10.4030 -10.4030 -10.1210 -10.1210 -10.0889 -10.0889 -9.9849 -9.9849 -9.9580 -9.9580 -9.5900 -9.5900 -9.5444 -9.5444 -9.2848 -9.2848 -9.2787 -9.2787 -3.0431 -3.0431 -2.7032 -2.7032 0.2202 0.2202 0.3940 0.3940 1.8576 1.8576 1.8677 1.8677 1.9997 1.9997 2.0227 2.0227 2.3079 2.3079 2.3442 2.3442 2.4850 2.4850 2.6396 2.6396 2.6651 2.6651 2.7377 2.7377 3.0330 3.0330 3.0912 3.0912 3.1111 3.1111 3.1840 3.1840 3.2228 3.2228 3.4804 3.4804 3.8240 3.8240 4.0114 4.0114 4.0297 4.0297 4.1250 4.1250 4.3281 4.3281 4.4508 4.4508 4.5955 4.5955 4.7399 4.7399 4.7614 4.7614 4.7711 4.7711 5.1298 5.1298 5.1302 5.1302 5.7383 5.7383 5.9780 5.9780 6.0082 6.0082 6.0686 6.0686 6.1032 6.1032 6.2960 6.2960 6.3256 6.3256 6.3293 6.3293 6.5902 6.5902 6.6061 6.6061 6.9519 6.9519 6.9666 6.9666 7.0267 7.0267 7.3261 7.3261 9.2524 9.2524 10.3832 10.3832 12.6858 12.6858 13.2664 13.2664 14.0144 14.0144 14.2278 14.2278 15.2751 15.2751 15.4453 15.4453 15.6562 15.6562 15.7536 15.7536 16.7158 16.7158 16.9314 16.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 7401 PWs) bands (ev): -12.4457 -12.4457 -11.8539 -11.8539 -11.1689 -11.1689 -10.4058 -10.4058 -10.2570 -10.2570 -10.2024 -10.2024 -10.0120 -10.0120 -9.8961 -9.8961 -9.5659 -9.5659 -9.4980 -9.4980 -9.3075 -9.3075 -9.2494 -9.2494 -2.9796 -2.9796 -2.3202 -2.3202 0.2918 0.2918 0.3146 0.3146 1.3642 1.3642 1.5526 1.5526 1.7133 1.7133 1.8693 1.8693 2.1201 2.1201 2.1901 2.1901 2.2857 2.2857 2.4120 2.4120 2.9413 2.9413 2.9547 2.9547 3.0381 3.0381 3.1121 3.1121 3.3118 3.3118 3.4454 3.4454 3.4494 3.4494 3.7120 3.7120 3.7893 3.7893 3.9220 3.9220 3.9540 3.9540 4.0133 4.0133 4.1903 4.1903 4.3224 4.3224 4.4406 4.4406 4.7147 4.7147 4.8725 4.8725 5.1202 5.1202 5.1965 5.1965 5.3297 5.3297 5.7100 5.7100 5.8351 5.8351 6.0716 6.0716 6.0973 6.0973 6.2143 6.2143 6.2251 6.2251 6.5141 6.5141 6.5931 6.5931 6.6009 6.6009 6.7195 6.7195 6.9474 6.9474 7.0109 7.0109 7.0907 7.0907 7.2911 7.2911 9.1477 9.1477 11.0984 11.0984 12.2655 12.2655 13.4378 13.4378 13.6731 13.6731 13.9185 13.9185 15.1610 15.1610 15.6851 15.6851 15.9906 15.9906 16.1454 16.1454 16.5381 16.5381 16.6662 16.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1681 ( 7384 PWs) bands (ev): -12.3474 -12.3474 -12.0819 -12.0819 -10.8679 -10.8679 -10.4391 -10.4391 -10.3597 -10.3597 -10.2595 -10.2595 -10.0142 -10.0142 -9.9461 -9.9461 -9.4899 -9.4899 -9.4685 -9.4685 -9.3135 -9.3135 -9.2795 -9.2795 -2.8190 -2.8190 -2.4887 -2.4887 0.2357 0.2357 0.2427 0.2427 1.4440 1.4440 1.5538 1.5538 1.6603 1.6603 1.7521 1.7521 2.1900 2.1900 2.3312 2.3312 2.3932 2.3932 2.6886 2.6886 2.8213 2.8213 2.9420 2.9420 3.0423 3.0423 3.1678 3.1678 3.1925 3.1925 3.3061 3.3061 3.4485 3.4485 3.6568 3.6568 3.8310 3.8310 3.9548 3.9548 3.9765 3.9765 4.1706 4.1706 4.2075 4.2075 4.4561 4.4561 4.5133 4.5133 4.5892 4.5892 4.7560 4.7560 4.9028 4.9028 5.1951 5.1951 5.2460 5.2460 5.8434 5.8434 5.9597 5.9597 6.0002 6.0002 6.1011 6.1011 6.1924 6.1924 6.2579 6.2579 6.3120 6.3120 6.5392 6.5392 6.5891 6.5891 6.7022 6.7022 6.9206 6.9206 6.9566 6.9566 7.1221 7.1221 7.2593 7.2593 9.6568 9.6568 10.5850 10.5850 12.6390 12.6390 13.1895 13.1895 14.0844 14.0844 14.2952 14.2952 15.2565 15.2565 15.4342 15.4342 15.6598 15.6598 15.8990 15.8990 16.3212 16.3212 16.6460 16.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7369 PWs) bands (ev): -12.1500 -12.1500 -11.5841 -11.5841 -11.2449 -11.2449 -10.7248 -10.7248 -10.6792 -10.6792 -10.4017 -10.4017 -9.8546 -9.8546 -9.7848 -9.7848 -9.5644 -9.5644 -9.5494 -9.5494 -9.3131 -9.3131 -9.2149 -9.2149 -2.3413 -2.3413 -1.7216 -1.7216 -0.4738 -0.4738 0.0574 0.0574 0.9394 0.9394 1.1757 1.1757 1.3215 1.3215 1.4532 1.4532 2.1436 2.1436 2.2258 2.2258 2.2923 2.2923 2.3787 2.3787 2.8990 2.8990 3.1098 3.1098 3.1844 3.1844 3.2870 3.2870 3.4158 3.4158 3.4893 3.4893 3.5610 3.5610 3.5641 3.5641 3.8823 3.8823 3.8874 3.8874 3.9625 3.9625 3.9895 3.9895 4.0852 4.0852 4.2468 4.2468 4.7355 4.7355 4.8503 4.8503 4.9151 4.9151 5.2244 5.2244 5.3566 5.3566 5.4654 5.4654 5.5663 5.5663 5.9254 5.9254 5.9798 5.9798 6.0251 6.0251 6.2170 6.2170 6.3995 6.3995 6.5169 6.5169 6.5282 6.5282 6.6477 6.6477 6.8283 6.8283 6.9257 6.9257 7.1117 7.1117 7.2240 7.2240 7.4333 7.4333 10.2802 10.2802 11.5838 11.5838 12.0139 12.0139 13.0446 13.0446 13.9535 13.9535 14.1774 14.1774 14.9921 14.9921 15.3303 15.3303 15.7213 15.7213 15.8235 15.8235 16.4746 16.4746 16.5519 16.5519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1681 ( 7355 PWs) bands (ev): -12.0586 -12.0586 -11.8114 -11.8114 -11.0525 -11.0525 -10.8156 -10.8156 -10.6026 -10.6026 -10.4271 -10.4271 -9.8690 -9.8690 -9.8337 -9.8337 -9.4878 -9.4878 -9.4630 -9.4630 -9.3615 -9.3615 -9.2858 -9.2858 -2.2191 -2.2191 -1.9206 -1.9206 -0.2979 -0.2979 -0.0286 -0.0286 0.8833 0.8833 1.1249 1.1249 1.2601 1.2601 1.4393 1.4393 2.2795 2.2795 2.3445 2.3445 2.5211 2.5211 2.6708 2.6708 2.8368 2.8368 2.9322 2.9322 3.0929 3.0929 3.1581 3.1581 3.2908 3.2908 3.3712 3.3712 3.4113 3.4113 3.5773 3.5773 3.7048 3.7048 3.8230 3.8230 4.0617 4.0617 4.1726 4.1726 4.2358 4.2358 4.4902 4.4902 4.6963 4.6963 4.7268 4.7268 4.8599 4.8599 5.2078 5.2078 5.3258 5.3258 5.4772 5.4772 5.8341 5.8341 5.9520 5.9520 6.0252 6.0252 6.0456 6.0456 6.2005 6.2005 6.2595 6.2595 6.3602 6.3602 6.5049 6.5049 6.6642 6.6642 6.6960 6.6960 7.0264 7.0264 7.0478 7.0478 7.2522 7.2522 7.3727 7.3727 10.5727 10.5727 11.1655 11.1655 12.4068 12.4068 12.8652 12.8652 14.2791 14.2791 14.4799 14.4799 15.1217 15.1217 15.2716 15.2716 15.4926 15.4926 15.7461 15.7461 16.1520 16.1520 16.2383 16.2383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 7348 PWs) bands (ev): -11.7028 -11.7028 -11.7028 -11.7028 -11.1716 -11.1716 -11.1716 -11.1716 -10.6048 -10.6048 -10.6048 -10.6048 -9.6920 -9.6920 -9.6920 -9.6920 -9.6485 -9.6485 -9.6485 -9.6485 -9.2630 -9.2630 -9.2630 -9.2630 -1.4450 -1.4450 -1.4450 -1.4450 -0.8637 -0.8637 -0.8637 -0.8637 1.0436 1.0436 1.0436 1.0436 1.2679 1.2679 1.2679 1.2679 2.2115 2.2115 2.2115 2.2115 2.3144 2.3144 2.3144 2.3144 2.8511 2.8511 2.8511 2.8511 3.2693 3.2693 3.2693 3.2693 3.3842 3.3842 3.3842 3.3842 3.7577 3.7577 3.7577 3.7577 3.8203 3.8203 3.8203 3.8203 3.9317 3.9317 3.9317 3.9317 4.3679 4.3679 4.3679 4.3679 4.6303 4.6303 4.6303 4.6303 5.1594 5.1594 5.1594 5.1594 5.5323 5.5323 5.5323 5.5323 5.6981 5.6981 5.6981 5.6981 6.0956 6.0956 6.0956 6.0956 6.4177 6.4177 6.4177 6.4177 6.4829 6.4829 6.4829 6.4829 6.6386 6.6386 6.6386 6.6386 6.9879 6.9879 6.9879 6.9879 7.5014 7.5014 7.5014 7.5014 11.3433 11.3433 11.3433 11.3433 12.3369 12.3369 12.3369 12.3369 14.2659 14.2659 14.2659 14.2659 15.0319 15.0319 15.0319 15.0319 15.4471 15.4471 15.4471 15.4471 16.5533 16.5533 16.5533 16.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1681 ( 7356 PWs) bands (ev): -11.6553 -11.6553 -11.6534 -11.6534 -11.2910 -11.2910 -11.2853 -11.2853 -10.5306 -10.5306 -10.5033 -10.5033 -9.7713 -9.7713 -9.7522 -9.7522 -9.5205 -9.5205 -9.5199 -9.5199 -9.3436 -9.3436 -9.3409 -9.3409 -1.5351 -1.5351 -1.5339 -1.5339 -0.7194 -0.7194 -0.7085 -0.7085 0.7931 0.7931 0.9068 0.9068 1.2203 1.2203 1.3859 1.3859 2.3625 2.3625 2.4111 2.4111 2.6870 2.6870 2.6907 2.6907 2.7867 2.7867 2.8055 2.8055 2.9488 2.9488 2.9736 2.9736 3.3350 3.3350 3.3527 3.3527 3.4594 3.4594 3.4626 3.4626 3.6144 3.6144 3.6721 3.6721 4.0652 4.0652 4.1072 4.1072 4.4711 4.4711 4.5050 4.5050 4.9683 4.9683 4.9819 4.9819 5.1618 5.1618 5.1961 5.1961 5.4402 5.4402 5.4539 5.4539 5.7097 5.7097 5.7182 5.7182 6.0087 6.0087 6.0145 6.0145 6.3019 6.3019 6.3085 6.3085 6.4802 6.4802 6.4960 6.4960 6.7180 6.7180 6.7194 6.7194 6.8884 6.8884 6.8916 6.8916 7.5049 7.5049 7.5100 7.5100 11.4591 11.4591 11.4625 11.4625 12.2678 12.2678 12.2763 12.2763 14.5305 14.5305 14.5479 14.5479 14.8362 14.8362 15.1860 15.1860 15.2927 15.2927 15.4907 15.4907 16.3410 16.3410 16.3931 16.3931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 7391 PWs) bands (ev): -12.3464 -12.3464 -11.7627 -11.7627 -11.1460 -11.1460 -10.5083 -10.5083 -10.2869 -10.2869 -10.1798 -10.1798 -10.1620 -10.1620 -9.9716 -9.9716 -9.5443 -9.5443 -9.5158 -9.5158 -9.3168 -9.3168 -9.2305 -9.2305 -2.7836 -2.7836 -2.1148 -2.1148 -0.0389 -0.0389 0.2091 0.2091 1.0066 1.0066 1.3708 1.3708 1.9177 1.9177 2.0311 2.0311 2.1017 2.1017 2.2046 2.2046 2.2718 2.2718 2.4325 2.4325 2.7901 2.7901 3.0626 3.0626 3.1100 3.1100 3.1611 3.1611 3.3124 3.3124 3.4041 3.4041 3.5526 3.5526 3.6602 3.6602 3.7301 3.7301 3.7957 3.7957 3.9178 3.9178 3.9328 3.9328 4.0241 4.0241 4.4808 4.4808 4.7025 4.7025 4.9111 4.9111 4.9957 4.9957 5.1029 5.1029 5.1498 5.1498 5.4340 5.4340 5.7088 5.7088 5.8252 5.8252 5.8574 5.8574 6.1187 6.1187 6.2428 6.2428 6.3733 6.3733 6.3874 6.3874 6.5270 6.5270 6.5987 6.5987 6.7070 6.7070 6.9974 6.9974 7.1102 7.1102 7.1844 7.1844 7.2162 7.2162 9.5980 9.5980 11.2078 11.2078 12.1773 12.1773 13.2220 13.2220 13.7612 13.7612 14.1044 14.1044 14.9293 14.9293 15.3886 15.3886 16.0422 16.0422 16.2029 16.2029 16.4357 16.4357 16.7430 16.7430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1681 ( 7375 PWs) bands (ev): -12.2503 -12.2503 -11.9886 -11.9886 -10.8723 -10.8723 -10.5070 -10.5070 -10.3782 -10.3782 -10.2744 -10.2744 -10.1375 -10.1375 -10.0076 -10.0076 -9.5349 -9.5349 -9.4278 -9.4278 -9.3073 -9.3073 -9.2881 -9.2881 -2.6447 -2.6447 -2.2761 -2.2761 -0.0327 -0.0327 0.1362 0.1362 0.9530 0.9530 1.4307 1.4307 1.8633 1.8633 2.0366 2.0366 2.2282 2.2282 2.3229 2.3229 2.4685 2.4685 2.5404 2.5404 2.6899 2.6899 2.9779 2.9779 3.0691 3.0691 3.1021 3.1021 3.2533 3.2533 3.2837 3.2837 3.3980 3.3980 3.5315 3.5315 3.8614 3.8614 3.9494 3.9494 4.0071 4.0071 4.0253 4.0253 4.4248 4.4248 4.4386 4.4386 4.5618 4.5618 4.7362 4.7362 4.8681 4.8681 4.9665 4.9665 5.1261 5.1261 5.3118 5.3118 5.8934 5.8934 5.9426 5.9426 6.0130 6.0130 6.1160 6.1160 6.2047 6.2047 6.2559 6.2559 6.4005 6.4005 6.4444 6.4444 6.5710 6.5710 6.7371 6.7371 6.7610 6.7610 7.0353 7.0353 7.2463 7.2463 7.2908 7.2908 9.9745 9.9745 10.7668 10.7668 12.5197 12.5197 13.0401 13.0401 14.1462 14.1462 14.4518 14.4518 14.9352 14.9352 15.3525 15.3525 15.7966 15.7966 15.8861 15.8861 16.0623 16.0623 16.7253 16.7254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 7372 PWs) bands (ev): -12.0618 -12.0618 -11.5007 -11.5007 -11.2342 -11.2342 -10.6789 -10.6789 -10.6503 -10.6503 -10.3860 -10.3860 -9.9924 -9.9924 -9.8962 -9.8962 -9.6070 -9.6070 -9.5924 -9.5924 -9.3361 -9.3361 -9.2465 -9.2465 -2.2590 -2.2590 -1.5723 -1.5723 -0.7628 -0.7628 -0.1826 -0.1826 0.8709 0.8709 1.2490 1.2490 1.6937 1.6937 1.7780 1.7780 1.9823 1.9823 2.1520 2.1520 2.3788 2.3788 2.4571 2.4571 2.8510 2.8510 3.0196 3.0196 3.1400 3.1400 3.2514 3.2514 3.3483 3.3483 3.4253 3.4253 3.5949 3.5949 3.6943 3.6943 3.7626 3.7626 3.8445 3.8445 4.0175 4.0175 4.1012 4.1012 4.1656 4.1656 4.4058 4.4058 4.6830 4.6830 4.8888 4.8888 4.9429 4.9429 5.0288 5.0288 5.3633 5.3633 5.5385 5.5385 5.5969 5.5969 5.9733 5.9733 6.0334 6.0334 6.0615 6.0615 6.2860 6.2860 6.3154 6.3154 6.4578 6.4578 6.5354 6.5354 6.6376 6.6376 6.8429 6.8429 6.9284 6.9284 6.9728 6.9728 7.1350 7.1350 7.4512 7.4512 10.4873 10.4873 11.5403 11.5403 11.9051 11.9051 12.6792 12.6792 14.0867 14.0867 14.3156 14.3156 14.6672 14.6672 15.3014 15.3014 15.6868 15.6868 16.1209 16.1209 16.5711 16.5711 16.8514 16.8514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1681 ( 7368 PWs) bands (ev): -11.9742 -11.9742 -11.7277 -11.7277 -11.0555 -11.0555 -10.7661 -10.7661 -10.5669 -10.5669 -10.4034 -10.4034 -10.0115 -10.0115 -9.9204 -9.9204 -9.5968 -9.5968 -9.4904 -9.4904 -9.3537 -9.3537 -9.3168 -9.3168 -2.1835 -2.1835 -1.7510 -1.7510 -0.6515 -0.6515 -0.1642 -0.1642 0.7182 0.7182 1.4031 1.4031 1.6288 1.6288 1.7114 1.7114 2.1364 2.1364 2.2856 2.2856 2.4530 2.4530 2.5781 2.5781 2.7681 2.7681 2.9271 2.9271 3.0003 3.0003 3.0548 3.0548 3.3440 3.3440 3.4305 3.4305 3.5269 3.5269 3.6628 3.6628 3.8311 3.8311 4.0027 4.0027 4.1184 4.1184 4.1481 4.1481 4.2921 4.2921 4.3888 4.3888 4.5094 4.5094 4.7475 4.7475 4.8887 4.8887 5.1731 5.1731 5.3198 5.3198 5.4785 5.4785 5.7774 5.7774 5.9917 5.9917 6.0560 6.0560 6.1043 6.1043 6.1918 6.1918 6.3060 6.3060 6.3842 6.3842 6.5407 6.5407 6.5768 6.5768 6.8003 6.8003 6.8933 6.8933 6.9144 6.9144 7.2169 7.2169 7.4343 7.4343 10.6955 10.6955 11.2503 11.2503 12.1823 12.1823 12.5850 12.5850 14.3630 14.3630 14.5276 14.5276 14.8189 14.8189 15.0342 15.0342 15.8166 15.8166 16.0382 16.0382 16.3395 16.3395 16.4960 16.4960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 7344 PWs) bands (ev): -11.6410 -11.6410 -11.6410 -11.6410 -11.1056 -11.1056 -11.1056 -11.1056 -10.5765 -10.5765 -10.5765 -10.5765 -9.7792 -9.7792 -9.7792 -9.7792 -9.7338 -9.7338 -9.7338 -9.7338 -9.3069 -9.3069 -9.3069 -9.3069 -1.5427 -1.5427 -1.5427 -1.5427 -0.8626 -0.8626 -0.8626 -0.8626 1.1819 1.1819 1.1819 1.1819 1.3712 1.3712 1.3712 1.3712 2.1742 2.1742 2.1742 2.1742 2.2633 2.2633 2.2633 2.2633 3.0759 3.0759 3.0759 3.0759 3.1852 3.1852 3.1852 3.1852 3.4155 3.4155 3.4155 3.4155 3.7050 3.7050 3.7050 3.7050 3.8869 3.8869 3.8869 3.8869 4.0318 4.0318 4.0318 4.0318 4.3999 4.3999 4.3999 4.3999 4.4660 4.4660 4.4660 4.4660 5.2556 5.2556 5.2556 5.2556 5.3893 5.3893 5.3893 5.3893 5.7438 5.7438 5.7438 5.7438 6.1667 6.1667 6.1667 6.1667 6.4167 6.4167 6.4167 6.4167 6.4326 6.4326 6.4326 6.4326 6.6694 6.6694 6.6694 6.6694 7.0414 7.0414 7.0414 7.0414 7.2841 7.2841 7.2841 7.2841 11.3304 11.3304 11.3304 11.3304 12.0672 12.0672 12.0672 12.0672 14.3226 14.3226 14.3226 14.3226 14.9978 14.9978 14.9978 14.9978 15.6677 15.6677 15.6677 15.6677 16.7527 16.7527 16.7527 16.7527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1681 ( 7380 PWs) bands (ev): -11.5995 -11.5995 -11.5981 -11.5981 -11.2142 -11.2142 -11.2084 -11.2084 -10.5108 -10.5108 -10.4843 -10.4843 -9.8559 -9.8559 -9.8383 -9.8383 -9.6218 -9.6218 -9.6189 -9.6189 -9.3682 -9.3682 -9.3676 -9.3676 -1.6225 -1.6225 -1.6168 -1.6168 -0.7559 -0.7559 -0.7519 -0.7519 1.0533 1.0533 1.0995 1.0995 1.3636 1.3636 1.4652 1.4652 2.1187 2.1187 2.1896 2.1896 2.5229 2.5229 2.5323 2.5323 2.8217 2.8217 2.8370 2.8370 3.2285 3.2285 3.2796 3.2796 3.4385 3.4385 3.4590 3.4590 3.5442 3.5442 3.5947 3.5947 3.7529 3.7529 3.7966 3.7966 4.0757 4.0757 4.1027 4.1027 4.3110 4.3110 4.3640 4.3640 4.8475 4.8475 4.8584 4.8584 5.0907 5.0907 5.1173 5.1173 5.4174 5.4174 5.4316 5.4316 5.6933 5.6933 5.7003 5.7003 6.1421 6.1421 6.1492 6.1492 6.3228 6.3228 6.3290 6.3290 6.4667 6.4667 6.4780 6.4780 6.6368 6.6368 6.6428 6.6428 7.0341 7.0341 7.0377 7.0377 7.2994 7.2994 7.3039 7.3039 11.4196 11.4196 11.4223 11.4223 12.0208 12.0208 12.0341 12.0341 14.4307 14.4307 14.4967 14.4967 15.0232 15.0232 15.0705 15.0705 15.7403 15.7403 15.7726 15.7726 16.4229 16.4229 16.4508 16.4508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 7352 PWs) bands (ev): -11.8180 -11.8180 -11.2776 -11.2776 -11.2633 -11.2633 -10.6777 -10.6777 -10.5920 -10.5920 -10.3149 -10.3149 -10.2379 -10.2379 -10.0369 -10.0369 -9.7622 -9.7622 -9.7371 -9.7371 -9.3688 -9.3688 -9.3234 -9.3234 -2.0300 -2.0300 -1.2681 -1.2681 -1.2316 -1.2316 -0.5645 -0.5645 0.9186 0.9186 1.6086 1.6086 1.6963 1.6963 1.8421 1.8421 1.9225 1.9225 2.3006 2.3006 2.3521 2.3521 2.5346 2.5346 2.7696 2.7696 3.1490 3.1490 3.1921 3.1921 3.2931 3.2931 3.3962 3.3962 3.4565 3.4565 3.6073 3.6073 3.6240 3.6240 3.6600 3.6600 3.8252 3.8252 4.0646 4.0646 4.1841 4.1841 4.3069 4.3069 4.5351 4.5351 4.5649 4.5649 4.8622 4.8622 4.9054 4.9054 5.1690 5.1690 5.4540 5.4540 5.4721 5.4721 5.5719 5.5719 6.0617 6.0617 6.0849 6.0849 6.2069 6.2069 6.2732 6.2732 6.3464 6.3464 6.3799 6.3799 6.4150 6.4150 6.4722 6.4722 6.7673 6.7673 6.8903 6.8903 7.0496 7.0496 7.1808 7.1808 7.2132 7.2132 10.8837 10.8837 11.5072 11.5072 11.6343 11.6343 12.0635 12.0635 14.3205 14.3205 14.4089 14.4089 14.6891 14.6891 15.3085 15.3085 15.6447 15.6447 16.2818 16.2818 16.8409 16.8409 16.9314 16.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1681 ( 7360 PWs) bands (ev): -11.7451 -11.7451 -11.5106 -11.5106 -11.0986 -11.0986 -10.7586 -10.7586 -10.5018 -10.5018 -10.3336 -10.3336 -10.2082 -10.2082 -10.0772 -10.0772 -9.7827 -9.7827 -9.6528 -9.6528 -9.3804 -9.3804 -9.3578 -9.3578 -2.0385 -2.0385 -1.5420 -1.5420 -1.0020 -1.0020 -0.4814 -0.4814 0.8851 0.8851 1.5886 1.5886 1.6582 1.6582 1.8291 1.8291 2.1850 2.1850 2.3011 2.3011 2.3887 2.3887 2.5583 2.5583 2.6164 2.6164 2.9637 2.9637 3.0740 3.0740 3.1336 3.1336 3.5123 3.5123 3.5877 3.5877 3.6233 3.6233 3.7380 3.7380 3.8487 3.8487 3.8902 3.8902 4.0795 4.0795 4.1737 4.1737 4.3324 4.3324 4.3978 4.3978 4.4573 4.4573 4.8147 4.8147 4.8848 4.8848 5.2824 5.2824 5.3267 5.3267 5.5301 5.5301 5.5645 5.5645 5.8497 5.8497 6.1405 6.1405 6.2120 6.2120 6.3528 6.3528 6.3580 6.3580 6.4178 6.4178 6.4352 6.4352 6.5215 6.5215 6.6560 6.6560 6.8154 6.8154 7.0089 7.0089 7.2082 7.2082 7.2596 7.2596 10.9852 10.9852 11.4085 11.4085 11.7571 11.7571 12.0076 12.0076 14.4235 14.4235 14.5916 14.5916 14.9253 14.9253 15.0945 15.0945 16.0389 16.0389 16.2394 16.2394 16.3991 16.3991 16.6900 16.6900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 7370 PWs) bands (ev): -11.4987 -11.4987 -11.4987 -11.4987 -10.9416 -10.9416 -10.9416 -10.9416 -10.4883 -10.4883 -10.4883 -10.4883 -10.0253 -10.0253 -10.0253 -10.0253 -9.9363 -9.9363 -9.9363 -9.9363 -9.3705 -9.3705 -9.3705 -9.3705 -1.6892 -1.6892 -1.6892 -1.6892 -0.9100 -0.9100 -0.9100 -0.9100 1.3447 1.3447 1.3447 1.3447 1.6118 1.6118 1.6118 1.6118 2.3049 2.3049 2.3049 2.3049 2.3709 2.3709 2.3709 2.3709 2.9139 2.9139 2.9139 2.9139 3.1668 3.1668 3.1668 3.1668 3.5204 3.5204 3.5204 3.5204 3.6881 3.6881 3.6881 3.6881 4.0183 4.0183 4.0183 4.0183 4.0965 4.0965 4.0965 4.0965 4.4642 4.4642 4.4642 4.4642 4.5394 4.5394 4.5394 4.5394 5.0627 5.0627 5.0627 5.0627 5.3130 5.3130 5.3130 5.3130 5.8546 5.8546 5.8546 5.8546 6.2562 6.2562 6.2562 6.2562 6.3466 6.3466 6.3466 6.3466 6.4350 6.4350 6.4350 6.4350 6.6591 6.6591 6.6591 6.6591 6.8392 6.8392 6.8392 6.8392 7.1376 7.1376 7.1376 7.1376 11.2679 11.2679 11.2679 11.2679 11.6559 11.6559 11.6559 11.6559 14.5107 14.5107 14.5107 14.5107 14.9358 14.9358 14.9358 14.9358 16.0296 16.0296 16.0296 16.0296 16.8920 16.8921 16.8921 16.8921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1681 ( 7360 PWs) bands (ev): -11.4725 -11.4725 -11.4719 -11.4719 -11.0184 -11.0184 -11.0128 -11.0128 -10.4443 -10.4443 -10.4202 -10.4202 -10.0584 -10.0584 -10.0444 -10.0444 -9.9077 -9.9077 -9.9028 -9.9028 -9.3817 -9.3817 -9.3814 -9.3814 -1.7875 -1.7875 -1.7797 -1.7797 -0.7980 -0.7980 -0.7884 -0.7884 1.2884 1.2884 1.3488 1.3488 1.6656 1.6656 1.7051 1.7051 2.1253 2.1253 2.1449 2.1449 2.4485 2.4485 2.4615 2.4615 2.9181 2.9181 2.9233 2.9233 3.1455 3.1455 3.1573 3.1573 3.5803 3.5803 3.6048 3.6048 3.7136 3.7136 3.7616 3.7616 3.9171 3.9171 3.9687 3.9687 4.1647 4.1647 4.1907 4.1907 4.3341 4.3341 4.3634 4.3634 4.6931 4.6931 4.7062 4.7062 4.9254 4.9254 4.9363 4.9363 5.2290 5.2290 5.2509 5.2509 5.8529 5.8529 5.8548 5.8548 6.2789 6.2789 6.2809 6.2809 6.3465 6.3465 6.3480 6.3480 6.4463 6.4463 6.4500 6.4500 6.6750 6.6750 6.6760 6.6760 6.7880 6.7880 6.7984 6.7984 7.1460 7.1460 7.1521 7.1521 11.3363 11.3363 11.3403 11.3403 11.5996 11.5996 11.6191 11.6191 14.5829 14.5829 14.6411 14.6411 15.1035 15.1035 15.1124 15.1124 16.0540 16.0540 16.0801 16.0801 16.5288 16.5288 16.5483 16.5483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7292 PWs) bands (ev): -11.4142 -11.4142 -11.4142 -11.4142 -10.8285 -10.8285 -10.8285 -10.8285 -10.3384 -10.3384 -10.3384 -10.3384 -10.2741 -10.2741 -10.2741 -10.2741 -10.0683 -10.0683 -10.0683 -10.0683 -9.3945 -9.3945 -9.3945 -9.3945 -1.7458 -1.7458 -1.7458 -1.7458 -0.9516 -0.9516 -0.9516 -0.9516 1.4937 1.4937 1.4937 1.4937 1.5911 1.5911 1.5911 1.5911 2.3225 2.3225 2.3225 2.3225 2.5808 2.5808 2.5808 2.5808 3.0477 3.0477 3.0477 3.0477 3.2110 3.2110 3.2110 3.2110 3.4311 3.4311 3.4311 3.4311 3.6536 3.6536 3.6536 3.6536 3.7218 3.7218 3.7218 3.7218 4.0422 4.0422 4.0422 4.0422 4.5824 4.5824 4.5824 4.5824 4.8661 4.8661 4.8661 4.8661 5.0338 5.0338 5.0338 5.0338 5.3576 5.3576 5.3576 5.3576 5.9181 5.9181 5.9181 5.9181 6.1168 6.1168 6.1168 6.1168 6.2571 6.2571 6.2571 6.2571 6.3191 6.3191 6.3191 6.3191 6.6013 6.6013 6.6013 6.6013 6.8157 6.8157 6.8157 6.8157 7.1745 7.1745 7.1745 7.1745 11.2238 11.2238 11.2238 11.2238 11.4921 11.4921 11.4921 11.4921 14.7716 14.7716 14.7716 14.7716 14.7936 14.7936 14.7936 14.7936 16.1424 16.1424 16.1424 16.1424 16.8353 16.8353 16.8353 16.8353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1681 ( 7376 PWs) bands (ev): -11.3981 -11.3981 -11.3981 -11.3981 -10.8749 -10.8749 -10.8749 -10.8749 -10.3078 -10.3078 -10.3078 -10.3078 -10.2404 -10.2404 -10.2404 -10.2404 -10.1105 -10.1105 -10.1105 -10.1105 -9.3827 -9.3827 -9.3827 -9.3827 -1.8600 -1.8600 -1.8600 -1.8600 -0.8076 -0.8076 -0.8076 -0.8076 1.4600 1.4600 1.4600 1.4600 1.5908 1.5908 1.5908 1.5908 2.2930 2.2930 2.2930 2.2930 2.6294 2.6294 2.6294 2.6294 3.0683 3.0683 3.0683 3.0683 3.1587 3.1587 3.1587 3.1587 3.4768 3.4768 3.4768 3.4768 3.6393 3.6393 3.6393 3.6393 3.8308 3.8308 3.8308 3.8308 4.1060 4.1060 4.1060 4.1060 4.4132 4.4132 4.4132 4.4132 4.8158 4.8158 4.8158 4.8158 4.9399 4.9399 4.9399 4.9399 5.3914 5.3914 5.3914 5.3914 6.0341 6.0341 6.0341 6.0341 6.1069 6.1069 6.1069 6.1069 6.2466 6.2466 6.2466 6.2466 6.3309 6.3309 6.3309 6.3309 6.5706 6.5706 6.5706 6.5706 6.8143 6.8143 6.8143 6.8143 7.1542 7.1542 7.1542 7.1542 11.2755 11.2755 11.2755 11.2755 11.4519 11.4519 11.4519 11.4519 14.8555 14.8555 14.8555 14.8555 15.0219 15.0219 15.0219 15.0219 16.0988 16.0988 16.0988 16.0988 16.5261 16.5261 16.5261 16.5261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1908 ev ! total energy = -765.21184401 Ry Harris-Foulkes estimate = -765.21184401 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.83300786 Ry hartree contribution = 230.53604405 Ry xc contribution = -234.65442629 Ry ewald contribution = -498.26045391 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file ZnxSbO3x2.save init_run : 3.74s CPU 3.85s WALL ( 1 calls) electrons : 196.87s CPU 199.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.36s CPU 3.41s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 172.01s CPU 173.82s WALL ( 17 calls) sum_band : 22.86s CPU 23.12s WALL ( 17 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.09s WALL ( 18 calls) newd : 1.84s CPU 1.87s WALL ( 18 calls) mix_rho : 0.08s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.26s WALL ( 700 calls) cegterg : 168.79s CPU 170.40s WALL ( 340 calls) Called by sum_band: sum_band:bec : 3.04s CPU 3.06s WALL ( 340 calls) addusdens : 0.95s CPU 0.96s WALL ( 17 calls) Called by *egterg: h_psi : 101.87s CPU 103.48s WALL ( 1374 calls) s_psi : 10.06s CPU 10.01s WALL ( 1374 calls) g_psi : 0.07s CPU 0.11s WALL ( 1014 calls) cdiaghg : 43.22s CPU 43.38s WALL ( 1354 calls) cegterg:over : 7.13s CPU 7.09s WALL ( 1014 calls) cegterg:upda : 3.91s CPU 3.93s WALL ( 1014 calls) cegterg:last : 2.08s CPU 2.07s WALL ( 370 calls) cdiaghg:chol : 2.05s CPU 2.11s WALL ( 1354 calls) cdiaghg:inve : 1.61s CPU 1.63s WALL ( 1354 calls) cdiaghg:para : 3.25s CPU 3.24s WALL ( 2708 calls) Called by h_psi: h_psi:vloc : 82.47s CPU 84.05s WALL ( 1374 calls) h_psi:vnl : 19.22s CPU 19.25s WALL ( 1374 calls) add_vuspsi : 9.76s CPU 9.78s WALL ( 1374 calls) General routines calbec : 12.85s CPU 12.85s WALL ( 1714 calls) fft : 0.28s CPU 0.25s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 93.54s CPU 95.11s WALL ( 623752 calls) interpolate : 0.12s CPU 0.11s WALL ( 140 calls) Parallel routines fft_scatter : 62.24s CPU 63.45s WALL ( 624434 calls) PWSCF : 3m27.86s CPU 3m33.42s WALL This run was terminated on: 8:37:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=