Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:43:26 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 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 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 20 5 1611 1026 149 Max 28 21 6 1622 1049 160 Sum 1969 1483 421 116237 74687 11201 bravais-lattice index = 14 lattice parameter (alat) = 9.9400 a.u. unit-cell volume = 1393.9791 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 9.939959 celldm(2)= 1.000000 celldm(3)= 1.638973 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.638973 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610138 ) 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Re 15.00 186.20700 Re( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194867 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194867 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194867 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194867 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194867 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194867 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194867 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194867 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194867 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194867 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194867 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194867 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2033793), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2033793), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2033793), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2033793), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2033793), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2033793), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2033793), wk = 0.0370370 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 = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 116237 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 74687 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 266, 164) NL pseudopotentials 0.68 Mb ( 133, 336) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1617) G-vector shells 0.01 Mb ( 791) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.66 Mb ( 266, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.68 Mb ( 336, 2, 164) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 135.98883, renormalised to 136.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 3.6 total cpu time spent up to now is 24.4 secs total energy = -1466.94197893 Ry Harris-Foulkes estimate = -1467.22568498 Ry estimated scf accuracy < 0.48453229 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.4 secs total energy = -1466.97446239 Ry Harris-Foulkes estimate = -1467.05686694 Ry estimated scf accuracy < 0.11676838 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 5.0 total cpu time spent up to now is 49.9 secs total energy = -1466.95246727 Ry Harris-Foulkes estimate = -1467.12151600 Ry estimated scf accuracy < 0.65594933 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 5.4 total cpu time spent up to now is 64.5 secs total energy = -1467.03521432 Ry Harris-Foulkes estimate = -1467.03611309 Ry estimated scf accuracy < 0.00273534 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 6.2 total cpu time spent up to now is 80.3 secs total energy = -1467.03516330 Ry Harris-Foulkes estimate = -1467.03694594 Ry estimated scf accuracy < 0.00784035 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 3.1 total cpu time spent up to now is 90.5 secs total energy = -1467.03600198 Ry Harris-Foulkes estimate = -1467.03602386 Ry estimated scf accuracy < 0.00005400 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 4.2 total cpu time spent up to now is 102.3 secs total energy = -1467.03602296 Ry Harris-Foulkes estimate = -1467.03602577 Ry estimated scf accuracy < 0.00001030 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 111.4 secs total energy = -1467.03602428 Ry Harris-Foulkes estimate = -1467.03602437 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 5.0 total cpu time spent up to now is 125.3 secs total energy = -1467.03602447 Ry Harris-Foulkes estimate = -1467.03602449 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 1.7 total cpu time spent up to now is 133.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9345 PWs) bands (ev): -62.1589 -62.1589 -62.1417 -62.1417 -62.0338 -62.0338 -62.0338 -62.0338 -62.0337 -62.0337 -62.0337 -62.0337 -61.9932 -61.9932 -61.9756 -61.9756 -32.1116 -32.1116 -32.1076 -32.1076 -32.0925 -32.0925 -32.0909 -32.0909 -32.0273 -32.0273 -31.9361 -31.9361 -31.8534 -31.8534 -31.7602 -31.7602 -21.7508 -21.7508 -21.6915 -21.6915 -21.4549 -21.4549 -21.4340 -21.4340 -21.4001 -21.4001 -21.3762 -21.3762 -21.1633 -21.1633 -21.0797 -21.0797 -20.9978 -20.9978 -20.9480 -20.9480 -20.8093 -20.8093 -20.7886 -20.7886 -20.7096 -20.7096 -20.5650 -20.5650 -20.5443 -20.5443 -20.5042 -20.5042 8.8506 8.8506 10.3396 10.3396 11.4384 11.4384 11.6721 11.6721 12.4051 12.4051 12.4515 12.4515 12.6361 12.6361 12.7159 12.7159 12.8768 12.8768 13.0082 13.0082 13.2492 13.2492 13.4760 13.4760 13.5267 13.5267 13.6545 13.6545 14.0883 14.0883 14.1711 14.1711 14.3966 14.3966 14.5341 14.5341 14.7089 14.7089 14.9976 14.9976 15.1368 15.1368 15.2282 15.2282 15.2917 15.2917 16.0683 16.0683 16.2721 16.2721 16.4525 16.4525 16.6484 16.6484 16.7402 16.7402 17.1540 17.1540 17.1854 17.1854 17.6357 17.6357 17.6414 17.6414 17.6497 17.6497 17.7824 17.7824 17.9096 17.9096 18.0472 18.0472 18.2262 18.2262 18.4142 18.4142 18.4145 18.4145 18.4944 18.4944 18.5119 18.5119 18.5507 18.5507 18.5910 18.5910 18.8666 18.8666 18.8747 18.8747 18.9998 18.9998 19.3070 19.3070 19.5286 19.5286 20.1238 20.1238 20.3787 20.3787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6410 0.6410 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2034 ( 9362 PWs) bands (ev): -62.1550 -62.1550 -62.1463 -62.1463 -62.0338 -62.0338 -62.0338 -62.0338 -62.0338 -62.0338 -62.0338 -62.0338 -61.9884 -61.9884 -61.9797 -61.9797 -32.1107 -32.1107 -32.1088 -32.1088 -32.0922 -32.0922 -32.0914 -32.0914 -32.0114 -32.0114 -31.9701 -31.9701 -31.8187 -31.8187 -31.7766 -31.7766 -21.7407 -21.7407 -21.7129 -21.7129 -21.4387 -21.4387 -21.4342 -21.4342 -21.3501 -21.3501 -21.3400 -21.3400 -21.2451 -21.2451 -21.2060 -21.2060 -20.9170 -20.9170 -20.8617 -20.8617 -20.8239 -20.8239 -20.8169 -20.8169 -20.6792 -20.6792 -20.6030 -20.6030 -20.5342 -20.5342 -20.5144 -20.5144 9.1315 9.1315 9.8269 9.8269 11.5505 11.5505 11.9278 11.9278 12.1004 12.1004 12.4955 12.4955 12.5550 12.5550 12.6786 12.6786 12.7237 12.7237 12.8076 12.8076 13.3599 13.3599 13.6938 13.6938 13.7745 13.7745 13.8835 13.8835 14.1509 14.1509 14.2459 14.2459 14.2742 14.2742 14.2950 14.2950 14.6167 14.6167 14.6314 14.6314 15.3510 15.3510 15.7149 15.7149 15.8064 15.8064 16.1989 16.1989 16.2877 16.2877 16.4903 16.4903 16.5934 16.5934 16.6899 16.6899 16.8485 16.8485 16.9770 16.9770 17.0738 17.0738 17.2247 17.2247 17.7928 17.7928 17.9804 17.9804 18.0919 18.0919 18.1693 18.1693 18.3023 18.3023 18.3956 18.3956 18.4380 18.4380 18.5203 18.5203 18.5459 18.5459 18.5633 18.5633 18.5654 18.5654 18.8019 18.8019 19.0170 19.0170 19.1575 19.1575 19.2216 19.2216 19.4324 19.4324 20.1552 20.1552 20.2427 20.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4532 0.4532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 9370 PWs) bands (ev): -62.1524 -62.1524 -62.1358 -62.1358 -62.0432 -62.0432 -62.0399 -62.0399 -62.0338 -62.0338 -62.0337 -62.0337 -61.9932 -61.9932 -61.9728 -61.9728 -32.1054 -32.1054 -32.1049 -32.1049 -32.0915 -32.0915 -32.0830 -32.0830 -32.0149 -32.0149 -31.9362 -31.9362 -31.8668 -31.8668 -31.7728 -31.7728 -21.7128 -21.7128 -21.6650 -21.6650 -21.4393 -21.4393 -21.4118 -21.4118 -21.3883 -21.3883 -21.3593 -21.3593 -21.1496 -21.1496 -21.0799 -21.0799 -21.0013 -21.0013 -20.9679 -20.9679 -20.8500 -20.8500 -20.7734 -20.7734 -20.7337 -20.7337 -20.6143 -20.6143 -20.5675 -20.5675 -20.5382 -20.5382 9.1496 9.1496 10.6330 10.6330 11.6822 11.6822 11.7792 11.7792 12.4186 12.4186 12.6045 12.6045 12.7986 12.7986 12.8354 12.8354 12.8676 12.8676 13.2151 13.2151 13.2402 13.2402 13.5863 13.5863 13.5992 13.5992 13.7451 13.7451 14.0567 14.0567 14.2314 14.2314 14.4745 14.4745 14.6563 14.6563 14.8634 14.8634 15.0048 15.0048 15.1567 15.1567 15.2339 15.2339 15.2635 15.2635 15.8428 15.8428 16.0296 16.0296 16.0924 16.0924 16.3148 16.3148 16.5772 16.5772 16.7850 16.7850 16.8489 16.8489 17.0770 17.0770 17.2546 17.2546 17.4630 17.4630 17.6904 17.6904 17.8176 17.8176 17.9205 17.9205 18.0324 18.0324 18.1277 18.1277 18.2505 18.2505 18.3946 18.3946 18.4241 18.4241 18.5255 18.5255 18.9664 18.9664 19.1333 19.1333 19.3044 19.3044 19.3635 19.3635 19.6121 19.6121 19.8927 19.8927 20.0860 20.0860 20.4058 20.4058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.1181 0.1181 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2034 ( 9358 PWs) bands (ev): -62.1484 -62.1484 -62.1401 -62.1401 -62.0427 -62.0427 -62.0411 -62.0411 -62.0338 -62.0338 -62.0337 -62.0337 -61.9874 -61.9874 -61.9773 -61.9773 -32.1049 -32.1049 -32.1045 -32.1045 -32.0889 -32.0889 -32.0845 -32.0845 -32.0035 -32.0035 -31.9690 -31.9690 -31.8310 -31.8310 -31.7889 -31.7889 -21.7047 -21.7047 -21.6823 -21.6823 -21.4193 -21.4193 -21.4124 -21.4124 -21.3462 -21.3462 -21.3264 -21.3264 -21.2300 -21.2300 -21.2048 -21.2048 -20.9286 -20.9286 -20.8804 -20.8804 -20.8558 -20.8558 -20.7990 -20.7990 -20.7067 -20.7067 -20.6368 -20.6368 -20.5695 -20.5695 -20.5493 -20.5493 9.4231 9.4231 10.1071 10.1071 11.7856 11.7856 12.0953 12.0953 12.2331 12.2331 12.5121 12.5121 12.6600 12.6600 12.7276 12.7276 12.9649 12.9649 13.0299 13.0299 13.3789 13.3789 13.6273 13.6273 13.8143 13.8143 13.9511 13.9511 14.1703 14.1703 14.2619 14.2619 14.3427 14.3427 14.3897 14.3897 14.5393 14.5393 14.6859 14.6859 15.3272 15.3272 15.7065 15.7065 15.8438 15.8438 16.0245 16.0245 16.1345 16.1345 16.1963 16.1963 16.3641 16.3641 16.4971 16.4971 16.6685 16.6685 16.7484 16.7484 16.9446 16.9446 17.0716 17.0716 17.4049 17.4049 17.6314 17.6314 17.7552 17.7552 17.8758 17.8758 17.9760 17.9760 18.1261 18.1261 18.2691 18.2691 18.3637 18.3637 18.4780 18.4780 18.5821 18.5821 18.9086 18.9086 18.9719 18.9719 19.1286 19.1286 19.3852 19.3852 19.5264 19.5264 19.5985 19.5985 20.2432 20.2432 20.4882 20.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9295 0.9295 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 9346 PWs) bands (ev): -62.1350 -62.1350 -62.1206 -62.1206 -62.0649 -62.0649 -62.0551 -62.0551 -62.0338 -62.0338 -62.0337 -62.0337 -61.9931 -61.9931 -61.9686 -61.9686 -32.1013 -32.1013 -32.0995 -32.0995 -32.0927 -32.0927 -32.0475 -32.0475 -31.9843 -31.9843 -31.9362 -31.9362 -31.9016 -31.9016 -31.8029 -31.8029 -21.6489 -21.6489 -21.5920 -21.5920 -21.4434 -21.4434 -21.3664 -21.3664 -21.3009 -21.3009 -21.2849 -21.2849 -21.1289 -21.1289 -21.0820 -21.0820 -21.0236 -21.0236 -20.9919 -20.9919 -20.9327 -20.9327 -20.8479 -20.8479 -20.7477 -20.7477 -20.7137 -20.7137 -20.6713 -20.6713 -20.5443 -20.5443 9.9233 9.9233 11.2810 11.2810 12.0050 12.0050 12.1833 12.1833 12.4525 12.4525 12.8451 12.8451 12.8829 12.8829 12.9888 12.9888 13.2204 13.2204 13.4048 13.4048 13.8274 13.8274 13.8465 13.8465 13.8940 13.8940 13.9748 13.9748 14.0853 14.0853 14.4711 14.4711 14.5253 14.5253 14.8331 14.8331 15.0184 15.0184 15.0655 15.0655 15.1536 15.1536 15.2851 15.2851 15.3039 15.3039 15.4303 15.4303 15.4757 15.4757 15.4957 15.4957 15.7366 15.7366 15.8999 15.8999 16.0744 16.0744 16.1304 16.1304 16.4334 16.4334 16.4811 16.4811 16.6431 16.6431 16.9011 16.9011 17.5465 17.5465 17.9294 17.9294 17.9906 17.9906 18.1922 18.1922 18.3980 18.3980 18.5161 18.5161 18.5529 18.5529 18.6497 18.6497 18.9809 18.9809 19.0637 19.0637 19.1619 19.1619 19.4783 19.4783 19.6461 19.6461 19.9179 19.9179 20.1343 20.1343 20.3098 20.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2034 ( 9343 PWs) bands (ev): -62.1315 -62.1315 -62.1243 -62.1243 -62.0632 -62.0632 -62.0586 -62.0586 -62.0338 -62.0338 -62.0337 -62.0337 -61.9859 -61.9859 -61.9738 -61.9738 -32.1001 -32.1001 -32.0992 -32.0992 -32.0826 -32.0826 -32.0590 -32.0590 -31.9807 -31.9807 -31.9642 -31.9642 -31.8613 -31.8613 -31.8190 -31.8190 -21.6381 -21.6381 -21.6114 -21.6114 -21.4049 -21.4049 -21.3652 -21.3652 -21.2913 -21.2913 -21.2616 -21.2616 -21.2104 -21.2104 -21.1764 -21.1764 -20.9769 -20.9769 -20.9431 -20.9431 -20.8877 -20.8877 -20.8300 -20.8300 -20.7852 -20.7852 -20.7303 -20.7303 -20.6360 -20.6360 -20.5720 -20.5720 10.1644 10.1644 10.7728 10.7728 12.1542 12.1542 12.3169 12.3169 12.5018 12.5018 12.7694 12.7694 13.0108 13.0108 13.1411 13.1411 13.1886 13.1886 13.3473 13.3473 13.4831 13.4831 13.5579 13.5579 14.1161 14.1161 14.1894 14.1894 14.2651 14.2651 14.3252 14.3252 14.5247 14.5247 14.5625 14.5625 14.7478 14.7478 14.8928 14.8928 15.0122 15.0122 15.2367 15.2367 15.4681 15.4681 15.5521 15.5521 15.6884 15.6884 15.7394 15.7394 15.8585 15.8585 16.0195 16.0195 16.2639 16.2639 16.3781 16.3781 16.4594 16.4594 16.5787 16.5787 16.7067 16.7067 17.0329 17.0329 17.4641 17.4641 17.5406 17.5406 17.8014 17.8014 17.9102 17.9102 18.1499 18.1499 18.2461 18.2461 18.5612 18.5612 18.8698 18.8698 18.9674 18.9674 19.2383 19.2383 19.3040 19.3040 19.5623 19.5623 19.7796 19.7796 19.9533 19.9533 19.9854 19.9854 20.0883 20.0883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3068 0.3068 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 9332 PWs) bands (ev): -62.1209 -62.1209 -62.1094 -62.1094 -62.0807 -62.0807 -62.0664 -62.0664 -62.0339 -62.0339 -62.0336 -62.0336 -61.9930 -61.9930 -61.9670 -61.9670 -32.0999 -32.0999 -32.0970 -32.0970 -32.0940 -32.0940 -32.0178 -32.0178 -31.9654 -31.9654 -31.9361 -31.9361 -31.9280 -31.9280 -31.8231 -31.8231 -21.6316 -21.6316 -21.5195 -21.5195 -21.4692 -21.4692 -21.3473 -21.3473 -21.2085 -21.2085 -21.1861 -21.1861 -21.1130 -21.1130 -21.0784 -21.0784 -21.0687 -21.0687 -21.0261 -21.0261 -20.9956 -20.9956 -20.9373 -20.9373 -20.7739 -20.7739 -20.7439 -20.7439 -20.7100 -20.7100 -20.5449 -20.5449 10.5351 10.5351 11.5456 11.5456 12.0968 12.0968 12.2048 12.2048 12.5450 12.5450 12.8483 12.8483 13.0832 13.0832 13.1961 13.1961 13.5864 13.5864 13.7794 13.7794 13.8420 13.8420 13.9885 13.9885 13.9948 13.9948 14.3976 14.3976 14.4719 14.4719 14.5504 14.5504 14.6075 14.6075 14.7583 14.7583 14.9648 14.9648 15.0636 15.0636 15.0890 15.0890 15.2455 15.2455 15.2903 15.2903 15.3410 15.3410 15.4134 15.4134 15.4169 15.4169 15.5014 15.5014 15.5686 15.5686 15.6051 15.6051 15.7397 15.7397 15.7679 15.7679 15.8181 15.8181 16.0126 16.0126 16.2821 16.2821 17.6758 17.6758 18.1310 18.1310 18.2563 18.2563 18.3970 18.3970 18.4448 18.4448 18.4955 18.4955 18.6023 18.6023 18.7952 18.7952 18.9328 18.9328 19.0085 19.0085 19.0285 19.0285 19.0497 19.0497 19.1871 19.1871 19.2741 19.2741 20.0274 20.0274 20.1094 20.1094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2034 ( 9350 PWs) bands (ev): -62.1178 -62.1178 -62.1119 -62.1119 -62.0784 -62.0784 -62.0716 -62.0716 -62.0338 -62.0338 -62.0337 -62.0337 -61.9853 -61.9853 -61.9725 -61.9725 -32.0988 -32.0988 -32.0977 -32.0977 -32.0794 -32.0794 -32.0427 -32.0427 -31.9638 -31.9638 -31.9574 -31.9574 -31.8821 -31.8821 -31.8393 -31.8393 -21.6129 -21.6129 -21.5655 -21.5655 -21.4093 -21.4093 -21.3452 -21.3452 -21.2482 -21.2482 -21.1933 -21.1933 -21.1434 -21.1434 -21.1039 -21.1039 -21.0546 -21.0546 -21.0481 -21.0481 -20.9422 -20.9422 -20.8616 -20.8616 -20.8407 -20.8407 -20.7516 -20.7516 -20.6573 -20.6573 -20.5769 -20.5769 10.7216 10.7216 11.1771 11.1771 12.2167 12.2167 12.2363 12.2363 12.7123 12.7123 13.0171 13.0171 13.0782 13.0782 13.3373 13.3373 13.4098 13.4098 13.4835 13.4835 13.7163 13.7163 13.8577 13.8577 14.1487 14.1487 14.4032 14.4032 14.4375 14.4375 14.5724 14.5724 14.6035 14.6035 14.6830 14.6830 14.7921 14.7921 14.9568 14.9568 15.1039 15.1039 15.1218 15.1218 15.2298 15.2298 15.2599 15.2599 15.3786 15.3786 15.3991 15.3991 15.4337 15.4337 15.5158 15.5158 15.7336 15.7336 15.7870 15.7870 15.9614 15.9614 16.1584 16.1584 16.5930 16.5930 16.7576 16.7576 17.5086 17.5086 17.5832 17.5832 17.9290 17.9290 18.0733 18.0733 18.3052 18.3052 18.3868 18.3868 18.7614 18.7614 18.7928 18.7928 18.8711 18.8711 19.0951 19.0951 19.1207 19.1207 19.4239 19.4239 19.4992 19.4992 19.7139 19.7139 20.0330 20.0330 20.1406 20.1406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9347 PWs) bands (ev): -62.1401 -62.1401 -62.1249 -62.1249 -62.0588 -62.0588 -62.0508 -62.0508 -62.0338 -62.0338 -62.0337 -62.0337 -61.9931 -61.9931 -61.9695 -61.9695 -32.1017 -32.1017 -32.1008 -32.1008 -32.0923 -32.0923 -32.0587 -32.0587 -31.9929 -31.9929 -31.9362 -31.9362 -31.8914 -31.8914 -31.7944 -31.7944 -21.6527 -21.6527 -21.6267 -21.6267 -21.4201 -21.4201 -21.3717 -21.3717 -21.3654 -21.3654 -21.3044 -21.3044 -21.1310 -21.1310 -21.0814 -21.0814 -21.0178 -21.0178 -20.9916 -20.9916 -20.8860 -20.8860 -20.8295 -20.8295 -20.7405 -20.7405 -20.7037 -20.7037 -20.6243 -20.6243 -20.5567 -20.5567 9.6967 9.6967 11.1420 11.1420 11.9550 11.9550 12.1110 12.1110 12.4966 12.4966 12.5440 12.5440 13.0100 13.0100 13.0604 13.0604 13.0806 13.0806 13.1033 13.1033 13.7118 13.7118 13.7974 13.7974 13.8443 13.8443 13.9367 13.9367 14.0056 14.0056 14.2958 14.2958 14.4673 14.4673 14.8986 14.8986 14.9542 14.9542 15.0875 15.0875 15.1749 15.1749 15.2780 15.2780 15.3891 15.3891 15.4886 15.4886 15.5125 15.5125 15.7488 15.7488 15.8550 15.8550 16.0298 16.0298 16.2927 16.2927 16.3777 16.3777 16.4460 16.4460 16.9257 16.9257 17.0156 17.0156 17.0734 17.0734 17.5142 17.5142 17.8228 17.8228 18.0036 18.0036 18.0428 18.0428 18.1504 18.1504 18.4047 18.4047 18.4360 18.4360 18.6195 18.6195 19.2325 19.2325 19.3032 19.3032 19.3704 19.3704 19.5542 19.5542 19.6638 19.6638 19.8004 19.8004 20.2281 20.2281 20.3631 20.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0840 0.0840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2034 ( 9335 PWs) bands (ev): -62.1365 -62.1365 -62.1289 -62.1289 -62.0574 -62.0574 -62.0536 -62.0536 -62.0338 -62.0338 -62.0337 -62.0337 -61.9862 -61.9862 -61.9746 -61.9746 -32.1005 -32.1005 -32.1002 -32.1002 -32.0843 -32.0843 -32.0665 -32.0665 -31.9876 -31.9876 -31.9660 -31.9660 -31.8527 -31.8527 -31.8104 -31.8104 -21.6482 -21.6482 -21.6355 -21.6355 -21.3966 -21.3966 -21.3751 -21.3751 -21.3303 -21.3303 -21.2855 -21.2855 -21.2131 -21.2131 -21.1861 -21.1861 -20.9605 -20.9605 -20.9232 -20.9232 -20.8747 -20.8747 -20.8108 -20.8108 -20.7622 -20.7622 -20.7026 -20.7026 -20.6200 -20.6200 -20.5788 -20.5788 9.9519 9.9519 10.6000 10.6000 12.1863 12.1863 12.2465 12.2465 12.4883 12.4883 12.5635 12.5635 12.7541 12.7541 13.0887 13.0887 13.1842 13.1842 13.2698 13.2698 13.4762 13.4762 13.5354 13.5354 14.0001 14.0001 14.0916 14.0916 14.2001 14.2001 14.3641 14.3641 14.4029 14.4029 14.4791 14.4791 14.6848 14.6848 14.7830 14.7830 15.1826 15.1826 15.3939 15.3939 15.6005 15.6005 15.6852 15.6852 15.8428 15.8428 15.9186 15.9186 16.1171 16.1171 16.1644 16.1644 16.3089 16.3089 16.3957 16.3957 16.6866 16.6866 16.8379 16.8379 16.9122 16.9122 17.1360 17.1360 17.3838 17.3838 17.6076 17.6076 17.7768 17.7768 17.8709 17.8709 18.1587 18.1587 18.1898 18.1898 18.4132 18.4132 18.6431 18.6431 19.1337 19.1337 19.2675 19.2675 19.3945 19.3945 19.5702 19.5702 19.7012 19.7012 19.9001 19.9001 20.0160 20.0160 20.3739 20.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7290 0.7290 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 9321 PWs) bands (ev): -62.1209 -62.1209 -62.1094 -62.1094 -62.0807 -62.0807 -62.0664 -62.0664 -62.0338 -62.0338 -62.0337 -62.0337 -61.9930 -61.9930 -61.9669 -61.9669 -32.0989 -32.0989 -32.0973 -32.0973 -32.0937 -32.0937 -32.0193 -32.0193 -31.9645 -31.9645 -31.9363 -31.9363 -31.9283 -31.9283 -31.8228 -31.8228 -21.6175 -21.6175 -21.5549 -21.5549 -21.4048 -21.4048 -21.3709 -21.3709 -21.2642 -21.2642 -21.1924 -21.1924 -21.1291 -21.1291 -21.0858 -21.0858 -21.0415 -21.0415 -21.0144 -21.0144 -20.9700 -20.9700 -20.9035 -20.9035 -20.8162 -20.8162 -20.7354 -20.7354 -20.6865 -20.6865 -20.5672 -20.5672 10.5218 10.5218 11.7310 11.7310 12.1462 12.1462 12.2997 12.2997 12.5528 12.5528 12.8645 12.8645 12.8849 12.8849 13.2429 13.2429 13.2752 13.2752 13.5001 13.5001 13.9196 13.9196 14.0734 14.0734 14.1638 14.1638 14.3060 14.3060 14.3378 14.3378 14.3815 14.3815 14.4649 14.4649 14.6073 14.6073 14.9529 14.9529 15.0119 15.0119 15.1278 15.1278 15.1937 15.1937 15.3145 15.3145 15.4015 15.4015 15.4275 15.4275 15.4778 15.4778 15.5209 15.5209 15.6342 15.6342 15.7014 15.7014 15.8800 15.8800 15.9356 15.9356 16.0751 16.0751 16.3251 16.3251 16.4659 16.4659 17.3951 17.3951 17.7240 17.7240 17.8453 17.8453 18.0212 18.0212 18.2134 18.2134 18.5546 18.5546 18.6658 18.6658 18.8141 18.8141 19.0130 19.0130 19.0738 19.0738 19.3591 19.3591 19.5979 19.5979 19.6685 19.6685 19.7923 19.7923 19.9392 19.9392 20.2891 20.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.2034 ( 9337 PWs) bands (ev): -62.1178 -62.1178 -62.1119 -62.1119 -62.0784 -62.0784 -62.0717 -62.0717 -62.0337 -62.0337 -62.0337 -62.0337 -61.9852 -61.9852 -61.9724 -61.9724 -32.0981 -32.0981 -32.0974 -32.0974 -32.0797 -32.0797 -32.0434 -32.0434 -31.9637 -31.9637 -31.9580 -31.9580 -31.8820 -31.8820 -31.8391 -31.8391 -21.6045 -21.6045 -21.5707 -21.5707 -21.3835 -21.3835 -21.3508 -21.3508 -21.2741 -21.2741 -21.2278 -21.2278 -21.1540 -21.1540 -21.1241 -21.1241 -21.0357 -21.0357 -20.9991 -20.9991 -20.9328 -20.9328 -20.8696 -20.8696 -20.8279 -20.8279 -20.7357 -20.7357 -20.6671 -20.6671 -20.5971 -20.5971 10.7282 10.7282 11.2575 11.2575 12.2458 12.2458 12.3144 12.3144 12.7884 12.7884 12.9737 12.9737 13.0665 13.0665 13.1180 13.1180 13.3292 13.3292 13.4545 13.4545 13.7282 13.7282 13.8076 13.8076 14.2293 14.2293 14.3284 14.3284 14.4045 14.4045 14.4566 14.4566 14.5287 14.5287 14.5795 14.5795 14.6801 14.6801 14.8512 14.8512 15.0240 15.0240 15.1065 15.1065 15.1713 15.1713 15.2498 15.2498 15.3721 15.3721 15.4617 15.4617 15.5418 15.5418 15.6650 15.6650 15.9051 15.9051 16.0552 16.0552 16.2740 16.2740 16.4473 16.4473 16.6398 16.6398 16.7465 16.7465 17.2822 17.2822 17.4218 17.4218 17.6126 17.6126 17.8793 17.8793 18.1505 18.1505 18.3800 18.3800 18.4963 18.4963 18.7982 18.7982 19.1768 19.1768 19.3139 19.3139 19.4170 19.4170 19.5880 19.5880 19.7029 19.7029 19.9168 19.9168 20.0305 20.0305 20.2595 20.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 9330 PWs) bands (ev): -62.1019 -62.1019 -62.1005 -62.1005 -62.1005 -62.1005 -62.0755 -62.0755 -62.0337 -62.0337 -62.0337 -62.0337 -61.9931 -61.9931 -61.9661 -61.9661 -32.0968 -32.0968 -32.0961 -32.0961 -32.0949 -32.0949 -31.9952 -31.9952 -31.9541 -31.9541 -31.9506 -31.9506 -31.9360 -31.9360 -31.8352 -31.8352 -21.6039 -21.6039 -21.5239 -21.5239 -21.4092 -21.4092 -21.3316 -21.3316 -21.2417 -21.2417 -21.2066 -21.2066 -21.0948 -21.0948 -21.0855 -21.0855 -21.0459 -21.0459 -21.0220 -21.0220 -21.0013 -21.0013 -20.9025 -20.9025 -20.8805 -20.8805 -20.7407 -20.7407 -20.6902 -20.6902 -20.5912 -20.5912 10.9958 10.9958 12.0584 12.0584 12.2078 12.2078 12.2755 12.2755 12.7061 12.7061 12.9501 12.9501 13.0028 13.0028 13.2342 13.2342 13.2493 13.2493 13.2548 13.2548 14.0666 14.0666 14.1216 14.1216 14.2835 14.2835 14.3093 14.3093 14.3660 14.3660 14.4492 14.4492 14.5145 14.5145 14.6067 14.6067 14.6589 14.6589 14.7151 14.7151 14.8343 14.8343 14.9792 14.9792 15.2207 15.2207 15.2615 15.2615 15.4242 15.4242 15.4801 15.4801 15.5288 15.5288 15.7159 15.7159 15.7509 15.7509 16.0267 16.0267 16.0833 16.0833 16.2169 16.2169 16.3107 16.3107 16.3254 16.3254 17.1945 17.1945 17.4445 17.4445 17.6308 17.6308 17.6406 17.6406 17.6595 17.6595 18.3727 18.3727 18.9235 18.9235 19.1104 19.1104 19.4602 19.4602 19.5410 19.5410 19.5824 19.5824 19.6542 19.6542 19.7618 19.7618 19.9895 19.9895 20.1129 20.1129 20.3421 20.3421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2034 ( 9315 PWs) bands (ev): -62.1004 -62.1004 -62.1004 -62.1004 -62.0964 -62.0964 -62.0835 -62.0835 -62.0337 -62.0337 -62.0337 -62.0337 -61.9850 -61.9850 -61.9717 -61.9717 -32.0968 -32.0968 -32.0963 -32.0963 -32.0784 -32.0784 -32.0352 -32.0352 -31.9537 -31.9537 -31.9505 -31.9505 -31.8959 -31.8959 -31.8518 -31.8518 -21.5896 -21.5896 -21.5404 -21.5404 -21.3868 -21.3868 -21.3046 -21.3046 -21.2766 -21.2766 -21.2375 -21.2375 -21.1424 -21.1424 -21.0484 -21.0484 -21.0436 -21.0436 -21.0154 -21.0154 -21.0004 -21.0004 -20.9271 -20.9271 -20.8169 -20.8169 -20.7244 -20.7244 -20.6952 -20.6952 -20.6217 -20.6217 11.1725 11.1725 11.6762 11.6762 12.1582 12.1582 12.2948 12.2948 12.8987 12.8987 12.9511 12.9511 13.1581 13.1581 13.1715 13.1715 13.4109 13.4109 13.4687 13.4687 14.0213 14.0213 14.1431 14.1431 14.1707 14.1707 14.3037 14.3037 14.3657 14.3657 14.3918 14.3918 14.5163 14.5163 14.5390 14.5390 14.5832 14.5832 14.6832 14.6832 14.7641 14.7641 14.8122 14.8122 14.8462 14.8462 14.9369 14.9369 15.2533 15.2533 15.3219 15.3219 15.6830 15.6830 15.8325 15.8325 15.9941 15.9941 16.0677 16.0677 16.4651 16.4651 16.5657 16.5657 16.5827 16.5827 16.7247 16.7247 17.0962 17.0962 17.1349 17.1349 17.2979 17.2979 17.7980 17.7980 17.8762 17.8762 18.2617 18.2617 18.7390 18.7390 18.8418 18.8418 19.3976 19.3976 19.4356 19.4356 19.6766 19.6766 19.7394 19.7394 19.8675 19.8675 19.8742 19.8742 20.3564 20.3564 20.3709 20.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3620 0.3620 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.7903 ev ! total energy = -1467.03602447 Ry Harris-Foulkes estimate = -1467.03602448 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -480.45981790 Ry hartree contribution = 307.40447098 Ry xc contribution = -344.51856698 Ry ewald contribution = -949.46158509 Ry smearing contrib. (-TS) = -0.00052548 Ry convergence has been achieved in 10 iterations Writing output data file ZrRe2.save init_run : 4.02s CPU 4.19s WALL ( 1 calls) electrons : 126.48s CPU 127.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.77s CPU 3.88s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 112.08s CPU 113.08s WALL ( 11 calls) sum_band : 13.26s CPU 13.45s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.00s CPU 1.02s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 322 calls) cegterg : 110.10s CPU 111.04s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.57s WALL ( 154 calls) addusdens : 0.26s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 62.64s CPU 63.60s WALL ( 754 calls) s_psi : 6.72s CPU 6.67s WALL ( 754 calls) g_psi : 0.08s CPU 0.07s WALL ( 586 calls) cdiaghg : 33.27s CPU 33.26s WALL ( 726 calls) cegterg:over : 4.55s CPU 4.70s WALL ( 586 calls) cegterg:upda : 2.86s CPU 2.89s WALL ( 586 calls) cegterg:last : 1.11s CPU 1.12s WALL ( 154 calls) cdiaghg:chol : 1.81s CPU 1.71s WALL ( 726 calls) cdiaghg:inve : 1.27s CPU 1.32s WALL ( 726 calls) cdiaghg:para : 2.67s CPU 2.64s WALL ( 1452 calls) Called by h_psi: h_psi:vloc : 51.80s CPU 52.82s WALL ( 754 calls) h_psi:vnl : 10.67s CPU 10.64s WALL ( 754 calls) add_vuspsi : 5.61s CPU 5.62s WALL ( 754 calls) General routines calbec : 6.86s CPU 6.80s WALL ( 908 calls) fft : 0.16s CPU 0.16s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 58.62s CPU 59.87s WALL ( 336008 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 35.61s CPU 36.62s WALL ( 336431 calls) PWSCF : 2m16.12s CPU 2m20.79s WALL This run was terminated on: 8:45:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=