Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 44 12 2529 1167 177 Max 75 45 13 2532 1185 180 Sum 2677 1615 451 91089 42255 6423 bravais-lattice index = 14 lattice parameter (alat) = 10.1804 a.u. unit-cell volume = 746.0692 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.180397 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Zr 4.00 91.22400 Zr( 1.00) W 14.00 183.84000 W( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 91089 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42255 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 306, 76) NL pseudopotentials 0.39 Mb ( 153, 168) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2532) G-vector shells 0.00 Mb ( 580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 306, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 63.99339, renormalised to 64.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -652.70805208 Ry Harris-Foulkes estimate = -652.85755802 Ry estimated scf accuracy < 0.25594403 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.4 secs total energy = -652.74992269 Ry Harris-Foulkes estimate = -652.76081040 Ry estimated scf accuracy < 0.01673221 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 4.2 total cpu time spent up to now is 32.4 secs total energy = -652.74697216 Ry Harris-Foulkes estimate = -652.76645150 Ry estimated scf accuracy < 0.05952691 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 4.4 total cpu time spent up to now is 41.2 secs total energy = -652.75692158 Ry Harris-Foulkes estimate = -652.75803663 Ry estimated scf accuracy < 0.00421691 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-06, avg # of iterations = 2.9 total cpu time spent up to now is 47.4 secs total energy = -652.75741720 Ry Harris-Foulkes estimate = -652.75743617 Ry estimated scf accuracy < 0.00005435 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 5.7 total cpu time spent up to now is 59.5 secs total energy = -652.75747899 Ry Harris-Foulkes estimate = -652.75754364 Ry estimated scf accuracy < 0.00033561 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 3.1 total cpu time spent up to now is 66.9 secs total energy = -652.75749603 Ry Harris-Foulkes estimate = -652.75750902 Ry estimated scf accuracy < 0.00005346 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 72.6 secs total energy = -652.75749679 Ry Harris-Foulkes estimate = -652.75749948 Ry estimated scf accuracy < 0.00001017 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 4.0 total cpu time spent up to now is 80.8 secs total energy = -652.75750005 Ry Harris-Foulkes estimate = -652.75750040 Ry estimated scf accuracy < 0.00000201 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 1.2 total cpu time spent up to now is 86.2 secs total energy = -652.75750000 Ry Harris-Foulkes estimate = -652.75750014 Ry estimated scf accuracy < 0.00000054 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-10, avg # of iterations = 3.5 total cpu time spent up to now is 93.6 secs total energy = -652.75750012 Ry Harris-Foulkes estimate = -652.75750013 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 3.0 total cpu time spent up to now is 100.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -57.4208 -57.4208 -57.2728 -57.2728 -57.2728 -57.2728 -57.2728 -57.2728 -28.8724 -28.8724 -28.8414 -28.8414 -28.8414 -28.8414 -28.5050 -28.5050 -19.7304 -19.7304 -19.3641 -19.3641 -19.3641 -19.3641 -19.2969 -19.2969 -18.7262 -18.7262 -18.7262 -18.7262 -18.3725 -18.3725 -18.3725 -18.3725 7.9707 7.9707 10.5175 10.5175 11.5663 11.5663 11.6312 11.6312 11.6312 11.6312 13.0243 13.0243 13.0243 13.0243 13.1680 13.1680 13.5496 13.5496 13.5496 13.5496 15.1814 15.1814 15.1814 15.1814 15.9621 15.9621 16.0737 16.0737 16.0737 16.0737 16.8680 16.8680 16.8680 16.8680 17.2551 17.2551 17.7546 17.7546 17.7546 17.7546 18.3349 18.3349 18.3349 18.3349 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 0.0384 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 5258 PWs) bands (ev): -57.4136 -57.4136 -57.2802 -57.2802 -57.2728 -57.2728 -57.2728 -57.2728 -28.8656 -28.8656 -28.8409 -28.8409 -28.8280 -28.8280 -28.5213 -28.5213 -19.6943 -19.6943 -19.3593 -19.3593 -19.3221 -19.3221 -19.2797 -19.2797 -18.7624 -18.7624 -18.7281 -18.7281 -18.4536 -18.4536 -18.3847 -18.3847 8.2913 8.2913 10.7519 10.7519 11.7011 11.7011 11.7525 11.7525 11.7956 11.7956 12.7938 12.7938 13.1317 13.1317 13.2404 13.2404 13.6761 13.6761 13.6773 13.6773 15.1425 15.1425 15.2044 15.2044 15.5626 15.5626 15.7978 15.7978 15.8511 15.8511 16.8486 16.8486 16.8898 16.8898 17.2361 17.2361 17.6316 17.6316 17.6481 17.6481 17.7138 17.7138 18.3105 18.3105 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 0.9999 0.9999 0.9929 0.9929 0.0000 0.0000 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 0.4082 ( 5303 PWs) bands (ev): -57.3960 -57.3960 -57.2982 -57.2982 -57.2728 -57.2728 -57.2728 -57.2728 -28.8590 -28.8590 -28.8399 -28.8399 -28.7864 -28.7864 -28.5619 -28.5619 -19.6266 -19.6266 -19.3538 -19.3538 -19.2078 -19.2078 -19.1924 -19.1924 -18.8685 -18.8685 -18.7368 -18.7368 -18.6548 -18.6548 -18.4054 -18.4054 9.0937 9.0937 11.1796 11.1796 12.0236 12.0236 12.1507 12.1507 12.1615 12.1615 12.2735 12.2735 13.4464 13.4464 13.5555 13.5555 14.0192 14.0192 14.0424 14.0424 14.6269 14.6269 14.9332 14.9332 15.0204 15.0204 15.2677 15.2677 15.5135 15.5135 15.9188 15.9188 17.0031 17.0031 17.0492 17.0492 17.3837 17.3837 17.4070 17.4070 17.5271 17.5271 18.2223 18.2223 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 0.4905 0.4905 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 0.0000-0.6124 ( 5252 PWs) bands (ev): -57.3841 -57.3841 -57.3102 -57.3102 -57.2728 -57.2728 -57.2728 -57.2728 -28.8569 -28.8569 -28.8393 -28.8393 -28.7562 -28.7562 -28.5901 -28.5901 -19.5978 -19.5978 -19.3529 -19.3529 -19.0902 -19.0902 -19.0661 -19.0661 -18.9836 -18.9836 -18.8477 -18.8477 -18.7240 -18.7240 -18.4139 -18.4139 9.6558 9.6558 11.4511 11.4511 11.7657 11.7657 12.1795 12.1795 12.3429 12.3429 12.6879 12.6879 13.7372 13.7372 13.8352 13.8352 14.2673 14.2673 14.4622 14.4622 14.4911 14.4911 14.6151 14.6151 14.6163 14.6163 14.7552 14.7552 14.8561 14.8561 15.1840 15.1840 17.2266 17.2266 17.2283 17.2283 17.6015 17.6015 17.6582 17.6582 17.8520 17.8520 17.9685 17.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 5258 PWs) bands (ev): -57.4136 -57.4136 -57.2802 -57.2802 -57.2728 -57.2728 -57.2728 -57.2728 -28.8656 -28.8656 -28.8409 -28.8409 -28.8280 -28.8280 -28.5213 -28.5213 -19.6943 -19.6943 -19.3593 -19.3593 -19.3221 -19.3221 -19.2797 -19.2797 -18.7623 -18.7623 -18.7281 -18.7281 -18.4536 -18.4536 -18.3847 -18.3847 8.2913 8.2913 10.7519 10.7519 11.7011 11.7011 11.7525 11.7525 11.7956 11.7956 12.7938 12.7938 13.1317 13.1317 13.2404 13.2404 13.6761 13.6761 13.6773 13.6773 15.1425 15.1425 15.2044 15.2044 15.5626 15.5626 15.7978 15.7978 15.8511 15.8511 16.8486 16.8486 16.8898 16.8898 17.2361 17.2361 17.6316 17.6316 17.6481 17.6481 17.7138 17.7138 18.3105 18.3106 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 0.9999 0.9999 0.9929 0.9929 0.0000 0.0000 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 0.1925 0.1361 ( 5269 PWs) bands (ev): -57.4110 -57.4110 -57.2828 -57.2828 -57.2728 -57.2728 -57.2728 -57.2728 -28.8633 -28.8633 -28.8412 -28.8412 -28.8229 -28.8229 -28.5271 -28.5271 -19.6793 -19.6793 -19.3436 -19.3436 -19.3315 -19.3315 -19.2693 -19.2693 -18.7562 -18.7562 -18.7466 -18.7466 -18.4418 -18.4418 -18.4264 -18.4264 8.4024 8.4024 10.8492 10.8492 11.5594 11.5594 11.8981 11.8981 11.9216 11.9216 12.8047 12.8047 13.1763 13.1763 13.2847 13.2847 13.6411 13.6411 13.7638 13.7638 15.0238 15.0238 15.2048 15.2048 15.4269 15.4269 15.7335 15.7335 15.7797 15.7797 16.7807 16.7807 16.7997 16.7997 17.1296 17.1296 17.5316 17.5316 17.6509 17.6509 17.7006 17.7006 18.3469 18.3469 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 0.0000 0.0000 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 0.1925 0.3402 ( 5274 PWs) bands (ev): -57.3960 -57.3960 -57.2981 -57.2981 -57.2728 -57.2728 -57.2728 -57.2728 -28.8572 -28.8572 -28.8405 -28.8405 -28.7880 -28.7880 -28.5613 -28.5613 -19.6138 -19.6138 -19.3385 -19.3385 -19.2733 -19.2733 -19.1851 -19.1851 -18.8421 -18.8421 -18.7520 -18.7520 -18.5921 -18.5921 -18.4490 -18.4490 9.0726 9.0726 11.2851 11.2851 11.6463 11.6463 12.2363 12.2363 12.2862 12.2862 12.5564 12.5564 13.4189 13.4189 13.5409 13.5409 13.7923 13.7923 14.0925 14.0925 14.7143 14.7143 14.9220 14.9220 15.0223 15.0223 15.1948 15.1948 15.4678 15.4678 16.1665 16.1665 16.6634 16.6634 16.7558 16.7558 17.0842 17.0842 17.5297 17.5297 17.6208 17.6208 18.4654 18.4654 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 0.0000 0.0000 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 0.1925-0.6804 ( 5286 PWs) bands (ev): -57.3792 -57.3792 -57.3152 -57.3152 -57.2729 -57.2729 -57.2728 -57.2728 -28.8542 -28.8542 -28.8397 -28.8397 -28.7464 -28.7464 -28.6008 -28.6008 -19.5697 -19.5697 -19.3335 -19.3335 -19.1686 -19.1686 -19.0291 -19.0291 -18.9826 -18.9826 -18.8109 -18.8109 -18.7306 -18.7306 -18.4618 -18.4618 9.8553 9.8553 11.4930 11.4930 11.9405 11.9405 12.1793 12.1793 12.5255 12.5255 12.7491 12.7491 13.6593 13.6593 13.7709 13.7709 13.9950 13.9950 14.3498 14.3498 14.4989 14.4989 14.6115 14.6115 14.7047 14.7047 14.7915 14.7915 14.8999 14.8999 15.1386 15.1386 16.6294 16.6294 16.7911 16.7911 17.2278 17.2278 17.4725 17.4725 17.6927 17.6927 18.3479 18.3479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 5303 PWs) bands (ev): -57.3841 -57.3841 -57.3102 -57.3102 -57.2729 -57.2729 -57.2729 -57.2729 -28.8552 -28.8552 -28.8397 -28.8397 -28.7586 -28.7586 -28.5892 -28.5892 -19.5830 -19.5830 -19.3318 -19.3318 -19.2094 -19.2094 -19.0746 -19.0746 -18.9414 -18.9414 -18.7685 -18.7685 -18.7143 -18.7143 -18.4537 -18.4537 9.6314 9.6314 11.4771 11.4771 12.0126 12.0126 12.1595 12.1595 12.3151 12.3151 12.5722 12.5722 13.5439 13.5439 13.8649 13.8649 14.1341 14.1341 14.2103 14.2103 14.3139 14.3139 14.6640 14.6640 14.7780 14.7780 14.8848 14.8848 15.2563 15.2563 15.4450 15.4450 16.6959 16.6959 16.7277 16.7277 17.0589 17.0589 17.3624 17.3624 17.8464 17.8464 18.4017 18.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 5286 PWs) bands (ev): -57.4025 -57.4025 -57.2915 -57.2915 -57.2728 -57.2728 -57.2728 -57.2728 -28.8599 -28.8599 -28.8404 -28.8404 -28.8032 -28.8032 -28.5466 -28.5466 -19.6438 -19.6438 -19.3418 -19.3418 -19.2942 -19.2942 -19.2179 -19.2179 -18.8176 -18.8176 -18.7380 -18.7380 -18.5525 -18.5525 -18.4198 -18.4198 8.7885 8.7885 11.0972 11.0972 11.7795 11.7795 11.9337 11.9337 12.1367 12.1367 12.5175 12.5175 13.3071 13.3071 13.4447 13.4447 13.8173 13.8173 13.9384 13.9384 14.8050 14.8050 15.1132 15.1132 15.2506 15.2506 15.4268 15.4268 15.6314 15.6314 16.4493 16.4493 16.8032 16.8032 16.9900 16.9900 17.1895 17.1895 17.3425 17.3425 17.5613 17.5613 18.4179 18.4179 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 0.0000 0.0000 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 0.3849-0.1361 ( 5303 PWs) bands (ev): -57.3960 -57.3960 -57.2982 -57.2982 -57.2728 -57.2728 -57.2728 -57.2728 -28.8590 -28.8590 -28.8399 -28.8399 -28.7864 -28.7864 -28.5619 -28.5619 -19.6266 -19.6266 -19.3538 -19.3538 -19.2078 -19.2078 -19.1924 -19.1924 -18.8685 -18.8685 -18.7368 -18.7368 -18.6548 -18.6548 -18.4054 -18.4054 9.0937 9.0937 11.1796 11.1796 12.0236 12.0236 12.1507 12.1507 12.1615 12.1615 12.2735 12.2735 13.4464 13.4464 13.5555 13.5555 14.0192 14.0192 14.0424 14.0424 14.6269 14.6269 14.9332 14.9332 15.0204 15.0204 15.2677 15.2677 15.5135 15.5135 15.9188 15.9188 17.0031 17.0031 17.0492 17.0492 17.3837 17.3837 17.4070 17.4070 17.5271 17.5271 18.2223 18.2224 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 0.4905 0.4905 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 0.3849 0.0680 ( 5274 PWs) bands (ev): -57.3960 -57.3960 -57.2981 -57.2981 -57.2728 -57.2728 -57.2728 -57.2728 -28.8572 -28.8572 -28.8405 -28.8405 -28.7880 -28.7880 -28.5613 -28.5613 -19.6138 -19.6138 -19.3385 -19.3385 -19.2733 -19.2733 -19.1851 -19.1851 -18.8421 -18.8421 -18.7520 -18.7520 -18.5921 -18.5921 -18.4490 -18.4490 9.0726 9.0726 11.2851 11.2851 11.6463 11.6463 12.2363 12.2363 12.2862 12.2862 12.5564 12.5564 13.4190 13.4190 13.5409 13.5409 13.7923 13.7923 14.0925 14.0925 14.7143 14.7143 14.9220 14.9220 15.0223 15.0223 15.1948 15.1948 15.4678 15.4678 16.1665 16.1665 16.6634 16.6634 16.7558 16.7558 17.0842 17.0842 17.5297 17.5297 17.6208 17.6208 18.4654 18.4654 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 0.0000 0.0000 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 0.3849 0.2722 ( 5293 PWs) bands (ev): -57.3842 -57.3842 -57.3101 -57.3101 -57.2729 -57.2729 -57.2729 -57.2729 -28.8523 -28.8523 -28.8415 -28.8415 -28.7605 -28.7605 -28.5882 -28.5882 -19.5508 -19.5508 -19.3517 -19.3517 -19.2316 -19.2316 -19.1465 -19.1465 -18.8528 -18.8528 -18.8112 -18.8112 -18.5812 -18.5812 -18.5508 -18.5508 9.5555 9.5555 11.3810 11.3810 11.7612 11.7612 12.6401 12.6401 12.6633 12.6633 12.7087 12.7087 13.5559 13.5559 13.7074 13.7074 13.8195 13.8195 14.2609 14.2609 14.3759 14.3759 14.5006 14.5006 14.8510 14.8510 14.9435 14.9435 15.0683 15.0683 15.7251 15.7251 16.2539 16.2539 16.3147 16.3147 17.0711 17.0711 17.6246 17.6246 17.8184 17.8184 18.7075 18.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 5274 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2728 -57.2728 -28.8491 -28.8491 -28.8416 -28.8416 -28.7165 -28.7165 -28.6308 -28.6308 -19.5031 -19.5031 -19.3369 -19.3369 -19.1801 -19.1801 -19.0287 -19.0287 -18.9768 -18.9768 -18.8268 -18.8268 -18.6946 -18.6946 -18.5602 -18.5602 10.3292 10.3292 11.3226 11.3226 12.2312 12.2312 12.5040 12.5040 12.9960 12.9960 13.1122 13.1122 13.4575 13.4575 13.6756 13.6756 13.8061 13.8061 14.1549 14.1549 14.3121 14.3121 14.4862 14.4862 14.6525 14.6525 14.7918 14.7918 14.8347 14.8347 15.0363 15.0363 15.9215 15.9215 16.1279 16.1279 17.1418 17.1418 17.4885 17.4885 17.8565 17.8565 18.4350 18.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4416 0.4416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 5256 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2728 -57.2728 -28.8504 -28.8504 -28.8403 -28.8403 -28.7158 -28.7158 -28.6314 -28.6314 -19.5257 -19.5257 -19.2982 -19.2982 -19.1776 -19.1776 -19.0639 -19.0639 -18.9274 -18.9274 -18.8289 -18.8289 -18.7554 -18.7554 -18.5298 -18.5298 10.3979 10.3979 11.6238 11.6238 12.0451 12.0451 12.2213 12.2213 12.8373 12.8373 12.8807 12.8807 13.6672 13.6672 13.7847 13.7847 13.9038 13.9038 14.0013 14.0013 14.1528 14.1528 14.3707 14.3707 14.5006 14.5006 14.8976 14.8976 15.1072 15.1072 15.3735 15.3735 15.9404 15.9404 16.4251 16.4251 16.8792 16.8792 17.0919 17.0919 18.1514 18.1514 18.6692 18.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1644 0.1644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 5303 PWs) bands (ev): -57.3841 -57.3841 -57.3102 -57.3102 -57.2729 -57.2729 -57.2729 -57.2729 -28.8552 -28.8552 -28.8397 -28.8397 -28.7586 -28.7586 -28.5892 -28.5892 -19.5830 -19.5830 -19.3318 -19.3318 -19.2094 -19.2094 -19.0746 -19.0746 -18.9414 -18.9414 -18.7685 -18.7685 -18.7143 -18.7143 -18.4537 -18.4537 9.6314 9.6314 11.4771 11.4771 12.0126 12.0126 12.1596 12.1596 12.3151 12.3151 12.5722 12.5722 13.5439 13.5439 13.8649 13.8649 14.1341 14.1341 14.2103 14.2103 14.3139 14.3139 14.6640 14.6640 14.7780 14.7780 14.8848 14.8848 15.2563 15.2563 15.4450 15.4450 16.6959 16.6959 16.7277 16.7277 17.0589 17.0589 17.3624 17.3624 17.8464 17.8464 18.4017 18.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 5252 PWs) bands (ev): -57.3841 -57.3841 -57.3102 -57.3102 -57.2728 -57.2728 -57.2728 -57.2728 -28.8569 -28.8569 -28.8393 -28.8393 -28.7561 -28.7561 -28.5901 -28.5901 -19.5978 -19.5978 -19.3529 -19.3529 -19.0902 -19.0902 -19.0661 -19.0661 -18.9836 -18.9836 -18.8477 -18.8477 -18.7240 -18.7240 -18.4139 -18.4139 9.6558 9.6558 11.4511 11.4511 11.7657 11.7657 12.1795 12.1795 12.3429 12.3429 12.6879 12.6879 13.7372 13.7372 13.8352 13.8352 14.2673 14.2673 14.4622 14.4622 14.4911 14.4911 14.6151 14.6151 14.6163 14.6163 14.7552 14.7552 14.8561 14.8561 15.1840 15.1840 17.2266 17.2266 17.2283 17.2283 17.6015 17.6015 17.6582 17.6582 17.8521 17.8521 17.9408 17.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 5286 PWs) bands (ev): -57.3792 -57.3792 -57.3152 -57.3152 -57.2729 -57.2729 -57.2728 -57.2728 -28.8542 -28.8542 -28.8397 -28.8397 -28.7464 -28.7464 -28.6008 -28.6008 -19.5697 -19.5697 -19.3335 -19.3335 -19.1686 -19.1686 -19.0291 -19.0291 -18.9826 -18.9826 -18.8109 -18.8109 -18.7306 -18.7306 -18.4618 -18.4618 9.8553 9.8553 11.4930 11.4930 11.9405 11.9405 12.1793 12.1793 12.5255 12.5255 12.7491 12.7491 13.6593 13.6593 13.7709 13.7709 13.9950 13.9950 14.3498 14.3498 14.4989 14.4989 14.6115 14.6115 14.7047 14.7047 14.7915 14.7915 14.8999 14.8999 15.1386 15.1386 16.6294 16.6294 16.7911 16.7911 17.2278 17.2278 17.4725 17.4725 17.6927 17.6927 18.3480 18.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 5274 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2728 -57.2728 -28.8491 -28.8491 -28.8416 -28.8416 -28.7165 -28.7165 -28.6308 -28.6308 -19.5031 -19.5031 -19.3369 -19.3369 -19.1801 -19.1801 -19.0287 -19.0287 -18.9768 -18.9768 -18.8268 -18.8268 -18.6946 -18.6946 -18.5602 -18.5602 10.3292 10.3292 11.3226 11.3226 12.2312 12.2312 12.5040 12.5040 12.9960 12.9960 13.1122 13.1122 13.4575 13.4575 13.6756 13.6756 13.8061 13.8061 14.1549 14.1549 14.3121 14.3121 14.4862 14.4862 14.6525 14.6525 14.7918 14.7918 14.8347 14.8347 15.0363 15.0363 15.9215 15.9215 16.1279 16.1279 17.1418 17.1418 17.4885 17.4885 17.8565 17.8565 18.4350 18.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4416 0.4416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 5346 PWs) bands (ev): -57.3473 -57.3473 -57.3473 -57.3473 -57.2729 -57.2729 -57.2729 -57.2729 -28.8450 -28.8450 -28.8450 -28.8450 -28.6734 -28.6734 -28.6734 -28.6734 -19.4205 -19.4205 -19.4205 -19.4205 -19.0747 -19.0747 -19.0747 -19.0747 -18.9319 -18.9319 -18.9319 -18.9319 -18.6319 -18.6319 -18.6319 -18.6319 10.8493 10.8493 10.8493 10.8493 12.7508 12.7508 12.7508 12.7508 13.2034 13.2034 13.2034 13.2034 13.4283 13.4283 13.4283 13.4283 13.9576 13.9576 13.9576 13.9576 14.5129 14.5129 14.5129 14.5129 14.5457 14.5457 14.5457 14.5457 14.7947 14.7947 14.7947 14.7947 15.6088 15.6088 15.6088 15.6088 17.6152 17.6152 17.6152 17.6152 18.0978 18.0978 18.0978 18.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 5274 PWs) bands (ev): -57.3960 -57.3960 -57.2981 -57.2981 -57.2728 -57.2728 -57.2728 -57.2728 -28.8572 -28.8572 -28.8405 -28.8405 -28.7880 -28.7880 -28.5613 -28.5613 -19.6138 -19.6138 -19.3385 -19.3385 -19.2733 -19.2733 -19.1851 -19.1851 -18.8421 -18.8421 -18.7520 -18.7520 -18.5921 -18.5921 -18.4490 -18.4490 9.0726 9.0726 11.2851 11.2851 11.6463 11.6463 12.2363 12.2363 12.2862 12.2862 12.5564 12.5564 13.4189 13.4189 13.5409 13.5409 13.7923 13.7923 14.0925 14.0925 14.7143 14.7143 14.9220 14.9220 15.0223 15.0223 15.1948 15.1948 15.4678 15.4678 16.1665 16.1665 16.6634 16.6634 16.7558 16.7558 17.0842 17.0842 17.5297 17.5297 17.6208 17.6208 18.4654 18.4654 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 0.0000 0.0000 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 0.2887-0.0000 ( 5286 PWs) bands (ev): -57.4025 -57.4025 -57.2915 -57.2915 -57.2728 -57.2728 -57.2728 -57.2728 -28.8599 -28.8599 -28.8404 -28.8404 -28.8032 -28.8032 -28.5466 -28.5466 -19.6438 -19.6438 -19.3418 -19.3418 -19.2942 -19.2942 -19.2179 -19.2179 -18.8176 -18.8176 -18.7380 -18.7380 -18.5525 -18.5525 -18.4198 -18.4198 8.7885 8.7885 11.0972 11.0972 11.7795 11.7795 11.9337 11.9337 12.1367 12.1367 12.5175 12.5175 13.3071 13.3071 13.4447 13.4447 13.8173 13.8173 13.9384 13.9384 14.8050 14.8050 15.1132 15.1132 15.2506 15.2506 15.4268 15.4268 15.6314 15.6314 16.4493 16.4493 16.8032 16.8032 16.9900 16.9900 17.1895 17.1895 17.3425 17.3425 17.5613 17.5613 18.4179 18.4179 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 0.0000 0.0000 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 0.2887-0.8165 ( 5287 PWs) bands (ev): -57.3792 -57.3792 -57.3151 -57.3151 -57.2729 -57.2729 -57.2729 -57.2729 -28.8526 -28.8526 -28.8404 -28.8404 -28.7481 -28.7481 -28.6000 -28.6000 -19.5533 -19.5533 -19.3134 -19.3134 -19.2428 -19.2428 -19.0669 -19.0669 -18.9411 -18.9411 -18.7751 -18.7751 -18.6878 -18.6878 -18.5065 -18.5065 9.8168 9.8168 11.6059 11.6059 11.7809 11.7809 12.3094 12.3094 12.6834 12.6834 12.7349 12.7349 13.5590 13.5590 13.7583 13.7583 13.8854 13.8854 14.2517 14.2517 14.3215 14.3215 14.6023 14.6023 14.7413 14.7413 14.8748 14.8748 15.2211 15.2211 15.3560 15.3560 16.1940 16.1940 16.5193 16.5193 16.9686 16.9686 17.4421 17.4421 17.9066 17.9066 18.4886 18.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 5272 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2729 -57.2729 -28.8504 -28.8504 -28.8404 -28.8404 -28.7158 -28.7158 -28.6314 -28.6314 -19.5262 -19.5262 -19.2963 -19.2963 -19.1782 -19.1782 -19.0651 -19.0651 -18.9295 -18.9295 -18.8271 -18.8271 -18.7542 -18.7542 -18.5305 -18.5305 10.4136 10.4136 11.5388 11.5388 12.1424 12.1424 12.1600 12.1600 12.8707 12.8707 12.9917 12.9917 13.4480 13.4480 13.8182 13.8182 13.8799 13.8799 14.0248 14.0248 14.0804 14.0804 14.5648 14.5648 14.6524 14.6524 14.8240 14.8240 15.1198 15.1198 15.2418 15.2418 15.9100 15.9100 16.3773 16.3773 16.8480 16.8480 17.3264 17.3264 18.0705 18.0705 18.7188 18.7188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6472 0.6472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 5286 PWs) bands (ev): -57.3792 -57.3792 -57.3152 -57.3152 -57.2729 -57.2729 -57.2729 -57.2729 -28.8542 -28.8542 -28.8397 -28.8397 -28.7464 -28.7464 -28.6008 -28.6008 -19.5697 -19.5697 -19.3335 -19.3335 -19.1686 -19.1686 -19.0291 -19.0291 -18.9826 -18.9826 -18.8109 -18.8109 -18.7306 -18.7306 -18.4618 -18.4618 9.8553 9.8553 11.4930 11.4930 11.9405 11.9405 12.1793 12.1793 12.5255 12.5255 12.7491 12.7491 13.6593 13.6593 13.7709 13.7709 13.9950 13.9950 14.3498 14.3498 14.4989 14.4989 14.6115 14.6115 14.7047 14.7047 14.7915 14.7915 14.8999 14.8999 15.1386 15.1386 16.6294 16.6294 16.7911 16.7911 17.2278 17.2278 17.4725 17.4725 17.6927 17.6927 18.3479 18.3479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 5303 PWs) bands (ev): -57.3841 -57.3841 -57.3102 -57.3102 -57.2729 -57.2729 -57.2729 -57.2729 -28.8552 -28.8552 -28.8397 -28.8397 -28.7586 -28.7586 -28.5892 -28.5892 -19.5830 -19.5830 -19.3318 -19.3318 -19.2094 -19.2094 -19.0746 -19.0746 -18.9414 -18.9414 -18.7685 -18.7685 -18.7143 -18.7143 -18.4537 -18.4537 9.6314 9.6314 11.4771 11.4771 12.0126 12.0126 12.1596 12.1596 12.3151 12.3151 12.5722 12.5722 13.5439 13.5439 13.8649 13.8649 14.1341 14.1341 14.2103 14.2103 14.3139 14.3139 14.6640 14.6640 14.7780 14.7780 14.8848 14.8848 15.2563 15.2563 15.4450 15.4450 16.6959 16.6959 16.7277 16.7277 17.0589 17.0589 17.3624 17.3624 17.8464 17.8464 18.4017 18.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 5287 PWs) bands (ev): -57.3792 -57.3792 -57.3151 -57.3151 -57.2729 -57.2729 -57.2729 -57.2729 -28.8526 -28.8526 -28.8404 -28.8404 -28.7481 -28.7481 -28.6000 -28.6000 -19.5533 -19.5533 -19.3134 -19.3134 -19.2428 -19.2428 -19.0669 -19.0669 -18.9411 -18.9411 -18.7751 -18.7751 -18.6878 -18.6878 -18.5065 -18.5065 9.8168 9.8168 11.6059 11.6059 11.7809 11.7809 12.3094 12.3094 12.6834 12.6834 12.7349 12.7349 13.5590 13.5590 13.7583 13.7583 13.8854 13.8854 14.2517 14.2517 14.3215 14.3215 14.6023 14.6023 14.7413 14.7413 14.8748 14.8748 15.2211 15.2211 15.3560 15.3560 16.1940 16.1940 16.5193 16.5193 16.9686 16.9686 17.4421 17.4421 17.9066 17.9066 18.4886 18.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 5274 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2729 -57.2729 -28.8491 -28.8491 -28.8416 -28.8416 -28.7165 -28.7165 -28.6308 -28.6308 -19.5031 -19.5031 -19.3369 -19.3369 -19.1801 -19.1801 -19.0287 -19.0287 -18.9768 -18.9768 -18.8268 -18.8268 -18.6946 -18.6946 -18.5602 -18.5602 10.3292 10.3292 11.3226 11.3226 12.2312 12.2312 12.5040 12.5040 12.9960 12.9960 13.1122 13.1122 13.4575 13.4575 13.6756 13.6756 13.8061 13.8061 14.1549 14.1549 14.3121 14.3121 14.4862 14.4862 14.6525 14.6525 14.7918 14.7918 14.8347 14.8347 15.0363 15.0363 15.9215 15.9215 16.1279 16.1279 17.1418 17.1418 17.4885 17.4885 17.8565 17.8565 18.4350 18.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4416 0.4416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 5274 PWs) bands (ev): -57.3472 -57.3472 -57.3472 -57.3472 -57.2729 -57.2729 -57.2729 -57.2729 -28.8477 -28.8477 -28.8418 -28.8418 -28.6741 -28.6741 -28.6729 -28.6729 -19.4914 -19.4914 -19.3071 -19.3071 -19.1411 -19.1411 -19.1021 -19.1021 -18.9144 -18.9144 -18.8449 -18.8449 -18.7366 -18.7366 -18.5796 -18.5796 10.9444 10.9444 11.0790 11.0790 12.3859 12.3859 12.4196 12.4196 13.1896 13.1896 13.2411 13.2411 13.4529 13.4529 13.4553 13.4553 13.6960 13.6960 13.7846 13.7846 14.2434 14.2434 14.3186 14.3186 14.8582 14.8582 14.8897 14.8897 15.0675 15.0675 15.1546 15.1546 15.6993 15.6993 15.8176 15.8176 16.8921 16.8921 17.3840 17.3840 18.2984 18.2984 18.3144 18.3144 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 5272 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2729 -57.2729 -28.8504 -28.8504 -28.8404 -28.8404 -28.7158 -28.7158 -28.6314 -28.6314 -19.5262 -19.5262 -19.2963 -19.2963 -19.1782 -19.1782 -19.0651 -19.0651 -18.9295 -18.9295 -18.8271 -18.8271 -18.7542 -18.7542 -18.5305 -18.5305 10.4136 10.4136 11.5388 11.5388 12.1424 12.1424 12.1600 12.1600 12.8707 12.8707 12.9917 12.9917 13.4480 13.4480 13.8182 13.8182 13.8799 13.8799 14.0248 14.0248 14.0804 14.0804 14.5648 14.5648 14.6524 14.6524 14.8240 14.8240 15.1198 15.1198 15.2418 15.2418 15.9100 15.9100 16.3773 16.3773 16.8480 16.8480 17.3264 17.3264 18.0705 18.0705 18.7189 18.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6472 0.6472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 5256 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2728 -57.2728 -28.8504 -28.8504 -28.8403 -28.8403 -28.7157 -28.7157 -28.6314 -28.6314 -19.5257 -19.5257 -19.2982 -19.2982 -19.1776 -19.1776 -19.0639 -19.0639 -18.9274 -18.9274 -18.8289 -18.8289 -18.7554 -18.7554 -18.5298 -18.5298 10.3979 10.3979 11.6238 11.6238 12.0451 12.0451 12.2213 12.2213 12.8373 12.8373 12.8807 12.8807 13.6672 13.6672 13.7847 13.7847 13.9038 13.9038 14.0013 14.0013 14.1528 14.1528 14.3707 14.3707 14.5006 14.5006 14.8976 14.8976 15.1072 15.1072 15.3735 15.3735 15.9404 15.9404 16.4251 16.4251 16.8792 16.8792 17.0919 17.0919 18.1514 18.1514 18.6692 18.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1644 0.1644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 5272 PWs) bands (ev): -57.3657 -57.3657 -57.3287 -57.3287 -57.2729 -57.2729 -57.2729 -57.2729 -28.8504 -28.8504 -28.8404 -28.8404 -28.7158 -28.7158 -28.6314 -28.6314 -19.5262 -19.5262 -19.2963 -19.2963 -19.1782 -19.1782 -19.0651 -19.0651 -18.9295 -18.9295 -18.8271 -18.8271 -18.7542 -18.7542 -18.5305 -18.5305 10.4136 10.4136 11.5388 11.5388 12.1424 12.1424 12.1600 12.1600 12.8707 12.8707 12.9917 12.9917 13.4480 13.4480 13.8182 13.8182 13.8799 13.8799 14.0248 14.0248 14.0804 14.0804 14.5648 14.5648 14.6524 14.6524 14.8240 14.8240 15.1198 15.1198 15.2418 15.2418 15.9100 15.9100 16.3773 16.3773 16.8480 16.8480 17.3264 17.3264 18.0705 18.0705 18.7188 18.7188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6472 0.6472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.9183 ev ! total energy = -652.75750012 Ry Harris-Foulkes estimate = -652.75750013 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -198.43967655 Ry hartree contribution = 128.00782562 Ry xc contribution = -173.62578210 Ry ewald contribution = -408.69946398 Ry smearing contrib. (-TS) = -0.00040311 Ry convergence has been achieved in 12 iterations Writing output data file ZrW2.save init_run : 3.76s CPU 3.86s WALL ( 1 calls) electrons : 92.09s CPU 97.26s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.46s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 78.85s CPU 81.66s WALL ( 13 calls) sum_band : 12.33s CPU 12.47s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 0.78s CPU 0.81s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.22s WALL ( 864 calls) cegterg : 75.96s CPU 76.71s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.90s WALL ( 416 calls) addusdens : 0.43s CPU 0.43s WALL ( 13 calls) Called by *egterg: h_psi : 51.61s CPU 52.13s WALL ( 1729 calls) s_psi : 3.14s CPU 3.14s WALL ( 1729 calls) g_psi : 0.10s CPU 0.10s WALL ( 1281 calls) cdiaghg : 16.76s CPU 16.90s WALL ( 1665 calls) cegterg:over : 2.58s CPU 2.59s WALL ( 1281 calls) cegterg:upda : 1.96s CPU 2.09s WALL ( 1281 calls) cegterg:last : 0.70s CPU 0.71s WALL ( 416 calls) cdiaghg:chol : 0.98s CPU 1.00s WALL ( 1665 calls) cdiaghg:inve : 0.67s CPU 0.66s WALL ( 1665 calls) cdiaghg:para : 1.10s CPU 1.18s WALL ( 3330 calls) Called by h_psi: h_psi:vloc : 45.21s CPU 45.69s WALL ( 1729 calls) h_psi:vnl : 6.25s CPU 6.28s WALL ( 1729 calls) add_vuspsi : 3.35s CPU 3.36s WALL ( 1729 calls) General routines calbec : 3.92s CPU 3.94s WALL ( 2145 calls) fft : 0.11s CPU 0.15s WALL ( 397 calls) ffts : 0.05s CPU 0.03s WALL ( 104 calls) fftw : 49.88s CPU 50.67s WALL ( 410240 calls) interpolate : 0.08s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 15.00s CPU 15.41s WALL ( 410741 calls) PWSCF : 1m39.30s CPU 1m53.11s WALL This run was terminated on: 21:19:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=