Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:59:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 19 5 5417 923 135 Max 62 20 6 5428 949 144 Sum 4429 1369 379 390397 67213 9969 bravais-lattice index = 14 lattice parameter (alat) = 9.9721 a.u. unit-cell volume = 1407.2355 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 9.972084 celldm(2)= 1.000000 celldm(3)= 1.638620 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 1.638620 ) 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 0.610269 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) 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= 17 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 0.2034232), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2034232), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2034232), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2034232), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2034232), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2034232), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2034232), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2034232), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2034232), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2034232), wk = 0.1111111 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 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 = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 390397 G-vectors FFT dimensions: ( 81, 81, 135) Smooth grid: 67213 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 242, 144) NL pseudopotentials 0.62 Mb ( 121, 336) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5419) G-vector shells 0.02 Mb ( 2531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 242, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.48 Mb ( 336, 2, 144) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 119.98407, renormalised to 120.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 52.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.2 secs total energy = -1203.00224909 Ry Harris-Foulkes estimate = -1203.65497006 Ry estimated scf accuracy < 0.86966631 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 5.5 total cpu time spent up to now is 58.4 secs total energy = -1201.70834771 Ry Harris-Foulkes estimate = -1205.08581663 Ry estimated scf accuracy < 17.40616951 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 6.3 total cpu time spent up to now is 86.0 secs total energy = -1203.20312296 Ry Harris-Foulkes estimate = -1203.57501027 Ry estimated scf accuracy < 1.75841526 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 4.8 total cpu time spent up to now is 105.9 secs total energy = -1203.03453045 Ry Harris-Foulkes estimate = -1203.93634169 Ry estimated scf accuracy < 10.69426572 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 4.5 total cpu time spent up to now is 121.2 secs total energy = -1203.45092132 Ry Harris-Foulkes estimate = -1203.45677243 Ry estimated scf accuracy < 0.04865339 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-05, avg # of iterations = 10.7 total cpu time spent up to now is 154.2 secs total energy = -1203.46474168 Ry Harris-Foulkes estimate = -1203.46597875 Ry estimated scf accuracy < 0.00595924 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.97E-06, avg # of iterations = 7.2 total cpu time spent up to now is 174.1 secs total energy = -1203.46465259 Ry Harris-Foulkes estimate = -1203.46597183 Ry estimated scf accuracy < 0.00892201 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 5.1 total cpu time spent up to now is 189.1 secs total energy = -1203.46505418 Ry Harris-Foulkes estimate = -1203.46616540 Ry estimated scf accuracy < 0.01365119 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 1.1 total cpu time spent up to now is 199.9 secs total energy = -1203.46551187 Ry Harris-Foulkes estimate = -1203.46560491 Ry estimated scf accuracy < 0.00059129 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.93E-07, avg # of iterations = 6.2 total cpu time spent up to now is 219.3 secs total energy = -1203.46562920 Ry Harris-Foulkes estimate = -1203.46571516 Ry estimated scf accuracy < 0.00046813 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 2.3 total cpu time spent up to now is 231.0 secs total energy = -1203.46566367 Ry Harris-Foulkes estimate = -1203.46567126 Ry estimated scf accuracy < 0.00010533 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-08, avg # of iterations = 4.1 total cpu time spent up to now is 246.8 secs total energy = -1203.46567600 Ry Harris-Foulkes estimate = -1203.46568264 Ry estimated scf accuracy < 0.00003307 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 3.8 total cpu time spent up to now is 261.5 secs total energy = -1203.46568063 Ry Harris-Foulkes estimate = -1203.46568155 Ry estimated scf accuracy < 0.00000451 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 4.5 total cpu time spent up to now is 281.2 secs total energy = -1203.46568196 Ry Harris-Foulkes estimate = -1203.46568222 Ry estimated scf accuracy < 0.00000177 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.8 total cpu time spent up to now is 297.0 secs total energy = -1203.46568211 Ry Harris-Foulkes estimate = -1203.46568219 Ry estimated scf accuracy < 0.00000077 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 2.1 total cpu time spent up to now is 312.0 secs total energy = -1203.46568213 Ry Harris-Foulkes estimate = -1203.46568216 Ry estimated scf accuracy < 0.00000030 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 2.6 total cpu time spent up to now is 326.8 secs total energy = -1203.46568213 Ry Harris-Foulkes estimate = -1203.46568215 Ry estimated scf accuracy < 0.00000014 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 4.1 total cpu time spent up to now is 346.4 secs total energy = -1203.46568216 Ry Harris-Foulkes estimate = -1203.46568217 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 359.3 secs total energy = -1203.46568216 Ry Harris-Foulkes estimate = -1203.46568216 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 1.8 total cpu time spent up to now is 373.1 secs total energy = -1203.46568216 Ry Harris-Foulkes estimate = -1203.46568216 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 4.0 total cpu time spent up to now is 391.5 secs total energy = -1203.46568216 Ry Harris-Foulkes estimate = -1203.46568217 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 1.0 total cpu time spent up to now is 403.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8437 PWs) bands (ev): -51.6672 -51.6672 -51.6357 -51.6357 -51.5732 -51.5732 -51.5415 -51.5415 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -26.1508 -26.1508 -26.1074 -26.1074 -26.0634 -26.0634 -26.0611 -26.0611 -26.0501 -26.0501 -26.0045 -26.0045 -25.8829 -25.8829 -25.8389 -25.8389 -25.3192 -25.3192 -25.3065 -25.3065 -25.3052 -25.3052 -25.2972 -25.2972 -25.2927 -25.2927 -25.1953 -25.1953 -25.1826 -25.1826 -25.1585 -25.1585 -25.1215 -25.1215 -25.0344 -25.0344 -25.0246 -25.0246 -25.0156 -25.0156 -24.9821 -24.9821 -24.8907 -24.8907 -24.8505 -24.8505 -24.8390 -24.8390 5.9849 5.9849 8.0110 8.0110 8.3074 8.3074 9.3157 9.3157 9.6185 9.6185 9.8216 9.8216 9.8263 9.8263 9.8488 9.8488 9.8909 9.8909 9.8994 9.8994 10.3289 10.3289 10.5014 10.5014 10.7685 10.7685 10.8081 10.8081 11.1800 11.1800 11.1955 11.1955 11.2296 11.2296 11.2390 11.2390 11.3149 11.3149 11.4852 11.4852 11.5007 11.5007 11.5401 11.5401 11.5441 11.5441 11.7822 11.7822 11.7830 11.7830 12.1064 12.1064 12.1472 12.1472 12.1575 12.1575 12.1864 12.1864 12.3397 12.3397 12.6249 12.6249 13.2691 13.2691 13.3303 13.3303 13.3840 13.3840 13.4009 13.4009 13.4089 13.4090 13.4545 13.4546 13.6445 13.6446 13.6606 13.6610 13.6721 13.6880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8419 PWs) bands (ev): -51.6610 -51.6610 -51.6459 -51.6459 -51.5630 -51.5630 -51.5478 -51.5478 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -51.5280 -26.1431 -26.1431 -26.1234 -26.1234 -26.0584 -26.0584 -26.0529 -26.0529 -26.0450 -26.0450 -26.0178 -26.0178 -25.8704 -25.8704 -25.8487 -25.8487 -25.3142 -25.3142 -25.3037 -25.3037 -25.3003 -25.3003 -25.2937 -25.2937 -25.2882 -25.2882 -25.2390 -25.2390 -25.1829 -25.1829 -25.1481 -25.1481 -25.1023 -25.1023 -25.0529 -25.0529 -25.0228 -25.0228 -25.0187 -25.0187 -24.9512 -24.9512 -24.9081 -24.9081 -24.8474 -24.8474 -24.8417 -24.8417 6.2681 6.2681 7.0546 7.0546 9.0739 9.0739 9.2705 9.2705 9.5481 9.5481 9.8623 9.8623 9.8692 9.8692 9.8992 9.8992 9.9088 9.9088 9.9289 9.9289 10.3195 10.3195 10.7084 10.7084 10.8346 10.8346 10.8684 10.8684 11.0011 11.0011 11.0288 11.0288 11.3667 11.3667 11.3704 11.3704 11.4197 11.4197 11.4220 11.4220 11.4234 11.4234 11.5076 11.5076 11.5128 11.5128 11.5715 11.5715 11.5726 11.5726 11.9484 11.9484 12.2192 12.2192 12.2296 12.2296 12.2664 12.2664 12.2711 12.2711 12.7553 12.7553 13.0386 13.0386 13.4074 13.4074 13.4349 13.4349 13.4710 13.4710 13.4732 13.4732 13.5528 13.5528 13.6190 13.6192 13.6262 13.6263 13.6464 13.6465 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 0.4268 0.4268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8407 PWs) bands (ev): -51.6611 -51.6611 -51.6297 -51.6297 -51.5732 -51.5732 -51.5526 -51.5526 -51.5340 -51.5340 -51.5280 -51.5280 -51.5279 -51.5279 -51.5230 -51.5230 -26.1304 -26.1304 -26.0993 -26.0993 -26.0655 -26.0655 -26.0516 -26.0516 -26.0291 -26.0291 -26.0052 -26.0052 -25.8880 -25.8880 -25.8427 -25.8427 -25.3316 -25.3316 -25.3063 -25.3063 -25.2950 -25.2950 -25.2803 -25.2803 -25.2784 -25.2784 -25.2104 -25.2104 -25.1625 -25.1625 -25.1586 -25.1586 -25.1259 -25.1259 -25.0561 -25.0561 -25.0270 -25.0270 -25.0180 -25.0180 -24.9883 -24.9883 -24.9050 -24.9050 -24.8675 -24.8675 -24.8592 -24.8592 6.2395 6.2395 8.1760 8.1760 8.4850 8.4850 9.4115 9.4115 9.5122 9.5122 9.6324 9.6324 9.7639 9.7639 9.8378 9.8378 10.0424 10.0424 10.1887 10.1887 10.4277 10.4277 10.5697 10.5697 10.6789 10.6789 10.7975 10.7975 11.1871 11.1871 11.1915 11.1915 11.2896 11.2896 11.3040 11.3040 11.3416 11.3416 11.4374 11.4374 11.4619 11.4619 11.5577 11.5577 11.5618 11.5618 11.7671 11.7671 11.7738 11.7738 11.9111 11.9111 11.9442 11.9442 11.9568 11.9568 12.1686 12.1686 12.3082 12.3082 12.5349 12.5349 12.8754 12.8754 13.2297 13.2297 13.2658 13.2658 13.2906 13.2906 13.3950 13.3950 13.4344 13.4344 13.4404 13.4404 13.5038 13.5038 13.5706 13.5706 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 0.9207 0.9207 0.5035 0.5035 0.2866 0.2866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8398 PWs) bands (ev): -51.6549 -51.6549 -51.6399 -51.6399 -51.5649 -51.5649 -51.5554 -51.5554 -51.5321 -51.5321 -51.5280 -51.5280 -51.5280 -51.5280 -51.5265 -51.5265 -26.1245 -26.1245 -26.1099 -26.1099 -26.0564 -26.0564 -26.0511 -26.0511 -26.0274 -26.0274 -26.0152 -26.0152 -25.8750 -25.8750 -25.8527 -25.8527 -25.3228 -25.3228 -25.3068 -25.3068 -25.2917 -25.2917 -25.2806 -25.2806 -25.2712 -25.2712 -25.2358 -25.2358 -25.1832 -25.1832 -25.1534 -25.1534 -25.0999 -25.0999 -25.0597 -25.0597 -25.0289 -25.0289 -25.0269 -25.0269 -24.9610 -24.9610 -24.9209 -24.9209 -24.8658 -24.8658 -24.8612 -24.8612 6.5145 6.5145 7.2742 7.2742 9.1900 9.1900 9.3697 9.3697 9.5542 9.5542 9.6069 9.6069 9.8464 9.8464 9.8712 9.8712 10.0568 10.0568 10.0889 10.0889 10.3801 10.3801 10.6610 10.6610 10.8008 10.8008 10.8822 10.8822 11.0016 11.0016 11.0921 11.0921 11.2960 11.2960 11.3840 11.3840 11.4001 11.4001 11.4604 11.4604 11.5010 11.5010 11.5355 11.5355 11.5540 11.5540 11.6514 11.6514 11.6625 11.6625 11.8483 11.8483 11.9940 11.9940 12.0404 12.0404 12.1602 12.1602 12.2127 12.2127 12.6484 12.6484 12.8847 12.8847 13.0597 13.0597 13.3221 13.3221 13.3693 13.3693 13.3881 13.3881 13.4024 13.4024 13.4709 13.4709 13.5572 13.5572 13.5942 13.5943 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 0.9991 0.9991 0.0255 0.0255 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8388 PWs) bands (ev): -51.6458 -51.6458 -51.6146 -51.6146 -51.5732 -51.5732 -51.5724 -51.5724 -51.5494 -51.5494 -51.5280 -51.5280 -51.5280 -51.5280 -51.5187 -51.5187 -26.0959 -26.0959 -26.0867 -26.0867 -26.0607 -26.0607 -26.0197 -26.0197 -26.0071 -26.0071 -25.9807 -25.9807 -25.9061 -25.9061 -25.8567 -25.8567 -25.3423 -25.3423 -25.3048 -25.3048 -25.2868 -25.2868 -25.2631 -25.2631 -25.2305 -25.2305 -25.1965 -25.1965 -25.1587 -25.1587 -25.1518 -25.1518 -25.1323 -25.1323 -25.0930 -25.0930 -25.0563 -25.0563 -25.0353 -25.0353 -24.9905 -24.9905 -24.9546 -24.9546 -24.9130 -24.9130 -24.8735 -24.8735 6.9551 6.9551 8.5780 8.5780 8.9648 8.9648 9.0338 9.0338 9.2894 9.2894 9.6885 9.6885 9.7451 9.7451 9.8571 9.8571 10.1131 10.1131 10.3135 10.3135 10.6798 10.6798 10.7946 10.7946 10.8756 10.8756 10.8928 10.8928 10.9098 10.9098 11.1040 11.1040 11.3930 11.3930 11.4011 11.4011 11.4111 11.4111 11.4341 11.4341 11.4885 11.4885 11.5522 11.5522 11.5634 11.5634 11.6485 11.6485 11.6583 11.6583 11.6972 11.6972 11.7111 11.7111 11.9601 11.9601 12.0098 12.0098 12.0292 12.0292 12.2349 12.2349 12.4465 12.4465 12.5272 12.5272 12.8881 12.8881 13.2437 13.2437 13.3570 13.3570 13.4052 13.4052 13.5956 13.5956 13.6107 13.6107 13.6600 13.6601 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 0.2399 0.2399 0.0081 0.0081 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8398 PWs) bands (ev): -51.6396 -51.6396 -51.6247 -51.6247 -51.5727 -51.5727 -51.5725 -51.5725 -51.5397 -51.5397 -51.5280 -51.5280 -51.5280 -51.5280 -51.5249 -51.5249 -26.0922 -26.0922 -26.0870 -26.0870 -26.0563 -26.0563 -26.0378 -26.0378 -25.9965 -25.9965 -25.9852 -25.9852 -25.8917 -25.8917 -25.8674 -25.8674 -25.3309 -25.3309 -25.3081 -25.3081 -25.2839 -25.2839 -25.2637 -25.2637 -25.2286 -25.2286 -25.2119 -25.2119 -25.1799 -25.1799 -25.1658 -25.1658 -25.0965 -25.0965 -25.0798 -25.0798 -25.0579 -25.0579 -25.0390 -25.0390 -24.9872 -24.9872 -24.9658 -24.9658 -24.9014 -24.9014 -24.8822 -24.8822 7.2038 7.2038 7.8754 7.8754 9.0676 9.0676 9.2601 9.2601 9.5516 9.5516 9.5871 9.5871 9.8110 9.8110 9.9199 9.9199 10.0154 10.0154 10.4051 10.4051 10.4399 10.4399 10.6102 10.6102 10.9766 10.9766 10.9980 10.9980 11.0444 11.0444 11.1310 11.1310 11.2060 11.2060 11.3287 11.3287 11.4246 11.4246 11.5255 11.5255 11.5467 11.5467 11.5519 11.5519 11.5985 11.5985 11.6184 11.6184 11.6618 11.6618 11.6807 11.6807 11.7931 11.7931 11.8633 11.8633 11.9724 11.9724 12.0817 12.0817 12.3070 12.3070 12.4017 12.4017 12.6802 12.6802 12.9892 12.9892 13.1326 13.1326 13.1974 13.1974 13.3616 13.3616 13.4329 13.4329 13.4786 13.4786 13.5852 13.5852 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 0.9974 0.9974 0.1130 0.1130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8372 PWs) bands (ev): -51.6346 -51.6346 -51.6033 -51.6033 -51.5850 -51.5850 -51.5732 -51.5732 -51.5609 -51.5609 -51.5280 -51.5280 -51.5280 -51.5280 -51.5173 -51.5173 -26.0898 -26.0898 -26.0763 -26.0763 -26.0564 -26.0564 -26.0094 -26.0094 -25.9745 -25.9745 -25.9624 -25.9624 -25.9197 -25.9197 -25.8742 -25.8742 -25.3468 -25.3468 -25.3035 -25.3035 -25.2837 -25.2837 -25.2566 -25.2566 -25.1890 -25.1890 -25.1755 -25.1755 -25.1572 -25.1572 -25.1535 -25.1535 -25.1238 -25.1238 -25.1097 -25.1097 -25.1034 -25.1034 -25.0538 -25.0538 -24.9909 -24.9909 -24.9815 -24.9815 -24.9362 -24.9362 -24.8764 -24.8764 7.8734 7.8734 8.0947 8.0947 8.9776 8.9776 9.1475 9.1475 9.4747 9.4747 9.6146 9.6146 9.6794 9.6794 9.7294 9.7294 9.9429 9.9429 10.5343 10.5343 10.8596 10.8596 10.9209 10.9209 11.0303 11.0303 11.0712 11.0712 11.1330 11.1330 11.1374 11.1374 11.1875 11.1875 11.2765 11.2765 11.3136 11.3136 11.4039 11.4039 11.5314 11.5314 11.5453 11.5453 11.5558 11.5558 11.5655 11.5655 11.6938 11.6938 11.8015 11.8015 11.8054 11.8054 11.8219 11.8219 11.8283 11.8283 11.9013 11.9013 11.9522 11.9522 12.0262 12.0262 12.3139 12.3139 12.5749 12.5749 13.4445 13.4445 13.4880 13.4880 13.5647 13.5647 13.6449 13.6449 13.7390 13.7390 13.7783 13.7784 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 0.9999 0.9999 0.9998 0.9998 0.9595 0.9595 0.3614 0.3614 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 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 ( 8408 PWs) bands (ev): -51.6281 -51.6281 -51.6127 -51.6127 -51.5845 -51.5845 -51.5817 -51.5817 -51.5429 -51.5429 -51.5280 -51.5280 -51.5280 -51.5280 -51.5244 -51.5244 -26.0828 -26.0828 -26.0751 -26.0751 -26.0553 -26.0553 -26.0346 -26.0346 -25.9631 -25.9631 -25.9566 -25.9566 -25.9104 -25.9104 -25.8856 -25.8856 -25.3340 -25.3340 -25.3078 -25.3078 -25.2816 -25.2816 -25.2566 -25.2566 -25.2088 -25.2088 -25.1935 -25.1935 -25.1585 -25.1585 -25.1537 -25.1537 -25.1096 -25.1096 -25.1080 -25.1080 -25.0770 -25.0770 -25.0500 -25.0500 -25.0028 -25.0028 -24.9970 -24.9970 -24.9145 -24.9145 -24.8873 -24.8873 8.0619 8.0619 8.2942 8.2942 8.5610 8.5610 8.8280 8.8280 9.6082 9.6082 9.6318 9.6318 9.7273 9.7273 9.7345 9.7345 10.1238 10.1238 10.5950 10.5950 10.6296 10.6296 10.8191 10.8191 11.0438 11.0438 11.0659 11.0659 11.1650 11.1650 11.1751 11.1751 11.1840 11.1840 11.2414 11.2414 11.4252 11.4252 11.4455 11.4455 11.4932 11.4932 11.5003 11.5003 11.5772 11.5772 11.6081 11.6081 11.6661 11.6661 11.7076 11.7076 11.7348 11.7348 11.8395 11.8395 11.8566 11.8566 11.9694 11.9694 11.9840 11.9840 12.0050 12.0050 12.5818 12.5818 12.8119 12.8119 13.1074 13.1074 13.1327 13.1327 13.4869 13.4869 13.5671 13.5671 13.6787 13.6789 13.7149 13.8417 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 0.9996 0.9996 0.9984 0.9984 0.1373 0.1373 0.0518 0.0518 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 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 ( 8407 PWs) bands (ev): -51.6502 -51.6502 -51.6189 -51.6189 -51.5732 -51.5732 -51.5671 -51.5671 -51.5450 -51.5450 -51.5280 -51.5280 -51.5280 -51.5280 -51.5195 -51.5195 -26.1003 -26.1003 -26.0916 -26.0916 -26.0614 -26.0614 -26.0313 -26.0313 -26.0067 -26.0067 -25.9958 -25.9958 -25.8999 -25.8999 -25.8516 -25.8516 -25.3396 -25.3396 -25.3076 -25.3076 -25.2924 -25.2924 -25.2586 -25.2586 -25.2455 -25.2455 -25.2084 -25.2084 -25.1595 -25.1595 -25.1475 -25.1475 -25.1349 -25.1349 -25.0842 -25.0842 -25.0385 -25.0385 -25.0322 -25.0322 -24.9905 -24.9905 -24.9402 -24.9402 -24.8970 -24.8970 -24.8779 -24.8779 6.7249 6.7249 8.4714 8.4714 8.8097 8.8097 9.2773 9.2773 9.4321 9.4321 9.5296 9.5296 9.7798 9.7798 9.8856 9.8856 10.1208 10.1208 10.1924 10.1924 10.4941 10.4941 10.7572 10.7572 10.7829 10.7829 10.8799 10.8799 11.0321 11.0321 11.2040 11.2040 11.3270 11.3270 11.4080 11.4080 11.4182 11.4182 11.4218 11.4218 11.4319 11.4319 11.5926 11.5926 11.6230 11.6230 11.6388 11.6388 11.7124 11.7124 11.7255 11.7255 11.8074 11.8074 11.8690 11.8690 12.0633 12.0633 12.0766 12.0766 12.4379 12.4379 12.4770 12.4770 12.7683 12.7683 12.9021 12.9021 13.2827 13.2827 13.3193 13.3193 13.3643 13.3643 13.4633 13.4633 13.4915 13.4916 13.6215 13.6216 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 0.9961 0.9961 0.0002 0.0002 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 k = 0.1667 0.2887 0.2034 ( 8384 PWs) bands (ev): -51.6441 -51.6441 -51.6291 -51.6291 -51.5700 -51.5700 -51.5677 -51.5677 -51.5379 -51.5379 -51.5280 -51.5280 -51.5280 -51.5280 -51.5252 -51.5252 -26.0977 -26.0977 -26.0923 -26.0923 -26.0561 -26.0561 -26.0409 -26.0409 -26.0050 -26.0050 -25.9993 -25.9993 -25.8858 -25.8858 -25.8622 -25.8622 -25.3292 -25.3292 -25.3093 -25.3093 -25.2876 -25.2876 -25.2632 -25.2632 -25.2414 -25.2414 -25.2206 -25.2206 -25.1872 -25.1872 -25.1577 -25.1577 -25.0966 -25.0966 -25.0747 -25.0747 -25.0505 -25.0505 -25.0312 -25.0312 -24.9800 -24.9800 -24.9472 -24.9472 -24.8943 -24.8943 -24.8830 -24.8830 6.9828 6.9828 7.6858 7.6858 9.3347 9.3347 9.3526 9.3526 9.5282 9.5282 9.5344 9.5344 9.5921 9.5921 9.9533 9.9533 10.2261 10.2261 10.2335 10.2335 10.4416 10.4416 10.5885 10.5885 10.8549 10.8549 10.9082 10.9082 10.9856 10.9856 11.2030 11.2030 11.2383 11.2383 11.3829 11.3829 11.4318 11.4318 11.4638 11.4638 11.4752 11.4752 11.5020 11.5020 11.6180 11.6180 11.6761 11.6761 11.7531 11.7531 11.7782 11.7782 11.8334 11.8334 11.8989 11.8989 12.0074 12.0074 12.0255 12.0255 12.4711 12.4711 12.5814 12.5814 12.7621 12.7621 12.9851 12.9851 13.2088 13.2088 13.2310 13.2310 13.2875 13.2875 13.4027 13.4027 13.5038 13.5039 13.5174 13.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9660 0.9660 0.0097 0.0097 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 8405 PWs) bands (ev): -51.6346 -51.6346 -51.6032 -51.6032 -51.5850 -51.5850 -51.5732 -51.5732 -51.5609 -51.5609 -51.5280 -51.5280 -51.5280 -51.5280 -51.5173 -51.5173 -26.0889 -26.0889 -26.0719 -26.0719 -26.0535 -26.0535 -26.0099 -26.0099 -25.9882 -25.9882 -25.9563 -25.9563 -25.9231 -25.9231 -25.8713 -25.8713 -25.3467 -25.3467 -25.3117 -25.3117 -25.2840 -25.2840 -25.2457 -25.2457 -25.2101 -25.2101 -25.1669 -25.1669 -25.1592 -25.1592 -25.1513 -25.1513 -25.1301 -25.1301 -25.1145 -25.1145 -25.0806 -25.0806 -25.0431 -25.0431 -24.9909 -24.9909 -24.9827 -24.9827 -24.9360 -24.9360 -24.8875 -24.8875 7.5896 7.5896 8.6204 8.6204 8.9508 8.9508 9.2158 9.2158 9.3189 9.3189 9.5727 9.5727 9.6246 9.6246 9.7976 9.7976 9.8062 9.8062 10.4256 10.4256 10.8764 10.8764 10.9071 10.9071 10.9777 10.9777 11.0063 11.0063 11.0213 11.0213 11.1811 11.1811 11.2311 11.2311 11.3769 11.3769 11.3807 11.3807 11.4690 11.4690 11.5037 11.5037 11.5152 11.5152 11.5974 11.5974 11.6209 11.6209 11.6824 11.6824 11.7718 11.7718 11.7864 11.7864 11.8328 11.8328 11.8531 11.8531 11.9546 11.9546 12.0437 12.0437 12.2403 12.2403 12.2553 12.2553 12.5440 12.5440 13.2074 13.2074 13.2629 13.2629 13.3812 13.3812 13.4824 13.4824 13.5188 13.5188 13.7407 13.7408 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 0.9997 0.9997 0.9988 0.9988 0.3207 0.3207 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8412 PWs) bands (ev): -51.6282 -51.6282 -51.6127 -51.6127 -51.5845 -51.5845 -51.5817 -51.5817 -51.5429 -51.5429 -51.5280 -51.5280 -51.5280 -51.5280 -51.5244 -51.5244 -26.0816 -26.0816 -26.0706 -26.0706 -26.0529 -26.0529 -26.0356 -26.0356 -25.9718 -25.9718 -25.9597 -25.9597 -25.9091 -25.9091 -25.8826 -25.8826 -25.3350 -25.3350 -25.3115 -25.3115 -25.2821 -25.2821 -25.2528 -25.2528 -25.2184 -25.2184 -25.1945 -25.1945 -25.1650 -25.1650 -25.1472 -25.1472 -25.1134 -25.1134 -25.0905 -25.0905 -25.0790 -25.0790 -25.0392 -25.0392 -25.0154 -25.0154 -24.9766 -24.9766 -24.9229 -24.9229 -24.8970 -24.8970 7.8076 7.8076 8.3758 8.3758 8.7884 8.7884 9.1310 9.1310 9.4338 9.4338 9.6110 9.6110 9.6463 9.6463 9.7249 9.7249 10.1237 10.1237 10.4804 10.4804 10.6253 10.6253 10.7824 10.7824 10.9219 10.9219 10.9803 10.9803 11.1670 11.1670 11.1849 11.1849 11.2544 11.2544 11.2727 11.2727 11.3852 11.3852 11.4729 11.4729 11.4847 11.4847 11.5336 11.5336 11.5517 11.5517 11.6193 11.6193 11.6521 11.6521 11.7110 11.7110 11.7433 11.7433 11.8067 11.8067 11.9645 11.9645 12.0017 12.0017 12.0486 12.0486 12.2377 12.2377 12.5922 12.5922 12.7422 12.7422 13.0306 13.0306 13.0738 13.0738 13.2689 13.2689 13.4687 13.4687 13.5696 13.5697 13.6350 13.6350 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 0.1855 0.1855 0.0147 0.0147 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8403 PWs) bands (ev): -51.6262 -51.6262 -51.5940 -51.5940 -51.5940 -51.5940 -51.5732 -51.5732 -51.5702 -51.5702 -51.5280 -51.5280 -51.5280 -51.5280 -51.5168 -51.5168 -26.0883 -26.0883 -26.0545 -26.0545 -26.0519 -26.0519 -26.0104 -26.0104 -25.9663 -25.9663 -25.9464 -25.9464 -25.9369 -25.9369 -25.8830 -25.8830 -25.3516 -25.3516 -25.3041 -25.3041 -25.2971 -25.2971 -25.2309 -25.2309 -25.2082 -25.2082 -25.1542 -25.1542 -25.1526 -25.1526 -25.1466 -25.1466 -25.1309 -25.1309 -25.1085 -25.1085 -25.0993 -25.0993 -25.0406 -25.0406 -25.0171 -25.0171 -24.9664 -24.9664 -24.9619 -24.9619 -24.8999 -24.8999 8.2551 8.2551 8.6093 8.6093 8.6266 8.6266 9.3337 9.3337 9.5128 9.5128 9.5165 9.5165 9.5229 9.5229 9.6229 9.6229 9.6289 9.6289 10.3520 10.3520 10.9347 10.9347 10.9348 10.9348 11.0774 11.0774 11.0850 11.0850 11.1371 11.1371 11.2782 11.2782 11.2894 11.2894 11.3312 11.3312 11.3768 11.3768 11.4495 11.4495 11.4581 11.4581 11.5776 11.5776 11.5777 11.5777 11.5998 11.5998 11.6562 11.6562 11.7860 11.7860 11.7940 11.7940 11.8422 11.8422 11.8657 11.8657 11.8678 11.8678 12.0629 12.0629 12.0783 12.0783 12.0883 12.0883 12.6090 12.6090 13.0814 13.0814 13.1129 13.1129 13.1418 13.1418 13.2958 13.2958 13.3067 13.3067 13.7362 13.7362 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 0.9995 0.9995 0.9969 0.9969 0.9964 0.9964 0.0002 0.0002 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 k = 0.3333 0.5774 0.2034 ( 8424 PWs) bands (ev): -51.6189 -51.6189 -51.5990 -51.5990 -51.5940 -51.5940 -51.5940 -51.5940 -51.5443 -51.5443 -51.5280 -51.5280 -51.5280 -51.5280 -51.5241 -51.5241 -26.0781 -26.0781 -26.0550 -26.0550 -26.0517 -26.0517 -26.0362 -26.0362 -25.9473 -25.9473 -25.9468 -25.9468 -25.9280 -25.9280 -25.8954 -25.8954 -25.3397 -25.3397 -25.3085 -25.3085 -25.2875 -25.2875 -25.2444 -25.2444 -25.2268 -25.2268 -25.1803 -25.1803 -25.1481 -25.1481 -25.1300 -25.1300 -25.1132 -25.1132 -25.1027 -25.1027 -25.0877 -25.0877 -25.0397 -25.0397 -25.0368 -25.0368 -24.9712 -24.9712 -24.9436 -24.9436 -24.9091 -24.9091 8.4055 8.4055 8.7874 8.7874 8.8043 8.8043 8.8200 8.8200 9.2264 9.2264 9.2369 9.2369 9.7172 9.7172 9.7176 9.7176 10.1013 10.1013 10.4173 10.4173 10.7426 10.7426 10.7436 10.7436 10.9425 10.9425 11.0030 11.0030 11.2564 11.2564 11.2655 11.2655 11.2869 11.2869 11.2974 11.2974 11.3389 11.3389 11.3820 11.3820 11.3855 11.3855 11.4103 11.4103 11.5921 11.5921 11.5960 11.5960 11.6901 11.6901 11.6921 11.6921 11.8013 11.8013 11.9124 11.9124 11.9125 11.9125 11.9606 11.9606 12.1769 12.1769 12.1975 12.1975 12.3282 12.3282 12.7689 12.7689 12.9905 12.9905 13.0087 13.0087 13.0192 13.0192 13.4011 13.4011 13.5215 13.5215 13.5572 13.5572 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 0.9132 0.9132 0.9127 0.9127 0.2332 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8398 PWs) bands (ev): -51.6549 -51.6549 -51.6399 -51.6399 -51.5649 -51.5649 -51.5554 -51.5554 -51.5321 -51.5321 -51.5280 -51.5280 -51.5280 -51.5280 -51.5265 -51.5265 -26.1245 -26.1245 -26.1099 -26.1099 -26.0564 -26.0564 -26.0511 -26.0511 -26.0274 -26.0274 -26.0152 -26.0152 -25.8750 -25.8750 -25.8527 -25.8527 -25.3228 -25.3228 -25.3068 -25.3068 -25.2917 -25.2917 -25.2806 -25.2806 -25.2712 -25.2712 -25.2358 -25.2358 -25.1832 -25.1832 -25.1534 -25.1534 -25.0999 -25.0999 -25.0597 -25.0597 -25.0289 -25.0289 -25.0269 -25.0269 -24.9610 -24.9610 -24.9209 -24.9209 -24.8658 -24.8658 -24.8612 -24.8612 6.5145 6.5145 7.2742 7.2742 9.1900 9.1900 9.3697 9.3697 9.5542 9.5542 9.6069 9.6069 9.8464 9.8464 9.8712 9.8712 10.0568 10.0568 10.0890 10.0890 10.3801 10.3801 10.6610 10.6610 10.8008 10.8008 10.8822 10.8822 11.0016 11.0016 11.0921 11.0921 11.2960 11.2960 11.3840 11.3840 11.4001 11.4001 11.4604 11.4604 11.5010 11.5010 11.5355 11.5355 11.5540 11.5540 11.6514 11.6514 11.6625 11.6625 11.8483 11.8483 11.9940 11.9940 12.0404 12.0404 12.1602 12.1602 12.2127 12.2127 12.6484 12.6484 12.8847 12.8847 13.0597 13.0597 13.3221 13.3221 13.3692 13.3693 13.3881 13.3881 13.4024 13.4025 13.4709 13.4709 13.5572 13.5572 13.5941 13.5942 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 0.9991 0.9991 0.0255 0.0255 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8398 PWs) bands (ev): -51.6396 -51.6396 -51.6247 -51.6247 -51.5727 -51.5727 -51.5725 -51.5725 -51.5397 -51.5397 -51.5280 -51.5280 -51.5280 -51.5280 -51.5249 -51.5249 -26.0922 -26.0922 -26.0870 -26.0870 -26.0563 -26.0563 -26.0378 -26.0378 -25.9965 -25.9965 -25.9852 -25.9852 -25.8917 -25.8917 -25.8674 -25.8674 -25.3309 -25.3309 -25.3081 -25.3081 -25.2839 -25.2839 -25.2637 -25.2637 -25.2286 -25.2286 -25.2119 -25.2119 -25.1799 -25.1799 -25.1658 -25.1658 -25.0965 -25.0965 -25.0798 -25.0798 -25.0579 -25.0579 -25.0390 -25.0390 -24.9872 -24.9872 -24.9658 -24.9658 -24.9014 -24.9014 -24.8822 -24.8822 7.2038 7.2038 7.8754 7.8754 9.0676 9.0676 9.2600 9.2600 9.5516 9.5516 9.5871 9.5871 9.8110 9.8110 9.9199 9.9199 10.0154 10.0154 10.4051 10.4051 10.4399 10.4399 10.6102 10.6102 10.9766 10.9766 10.9980 10.9980 11.0444 11.0444 11.1310 11.1310 11.2060 11.2060 11.3287 11.3287 11.4246 11.4246 11.5256 11.5256 11.5467 11.5467 11.5519 11.5519 11.5985 11.5985 11.6184 11.6184 11.6618 11.6618 11.6807 11.6807 11.7931 11.7931 11.8633 11.8633 11.9724 11.9724 12.0817 12.0817 12.3070 12.3070 12.4017 12.4017 12.6802 12.6802 12.9892 12.9892 13.1326 13.1326 13.1974 13.1974 13.3616 13.3616 13.4329 13.4329 13.4786 13.4787 13.5852 13.5853 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 0.9974 0.9974 0.1130 0.1130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8412 PWs) bands (ev): -51.6282 -51.6282 -51.6127 -51.6127 -51.5845 -51.5845 -51.5817 -51.5817 -51.5429 -51.5429 -51.5280 -51.5280 -51.5280 -51.5280 -51.5244 -51.5244 -26.0816 -26.0816 -26.0706 -26.0706 -26.0529 -26.0529 -26.0356 -26.0356 -25.9718 -25.9718 -25.9597 -25.9597 -25.9091 -25.9091 -25.8826 -25.8826 -25.3350 -25.3350 -25.3115 -25.3115 -25.2821 -25.2821 -25.2528 -25.2528 -25.2184 -25.2184 -25.1945 -25.1945 -25.1650 -25.1650 -25.1472 -25.1472 -25.1134 -25.1134 -25.0905 -25.0905 -25.0790 -25.0790 -25.0392 -25.0392 -25.0154 -25.0154 -24.9766 -24.9766 -24.9229 -24.9229 -24.8970 -24.8970 7.8076 7.8076 8.3758 8.3758 8.7884 8.7884 9.1310 9.1310 9.4338 9.4338 9.6110 9.6110 9.6463 9.6463 9.7249 9.7249 10.1237 10.1237 10.4804 10.4804 10.6253 10.6253 10.7824 10.7824 10.9219 10.9219 10.9803 10.9803 11.1670 11.1670 11.1849 11.1849 11.2544 11.2544 11.2727 11.2727 11.3852 11.3852 11.4729 11.4729 11.4847 11.4847 11.5336 11.5336 11.5517 11.5517 11.6193 11.6193 11.6521 11.6521 11.7110 11.7110 11.7433 11.7433 11.8067 11.8067 11.9645 11.9645 12.0016 12.0016 12.0486 12.0486 12.2377 12.2377 12.5922 12.5922 12.7422 12.7422 13.0306 13.0306 13.0738 13.0738 13.2689 13.2689 13.4687 13.4687 13.5696 13.5696 13.6349 13.6349 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 0.1855 0.1855 0.0147 0.0147 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9444 ev ! total energy = -1203.46568216 Ry Harris-Foulkes estimate = -1203.46568216 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -660.51390837 Ry hartree contribution = 375.34396817 Ry xc contribution = -188.14934227 Ry ewald contribution = -730.14536593 Ry smearing contrib. (-TS) = -0.00103376 Ry convergence has been achieved in 22 iterations Writing output data file ZrV2.save init_run : 6.77s CPU 6.96s WALL ( 1 calls) electrons : 387.35s CPU 395.44s WALL ( 1 calls) Called by init_run: wfcinit : 6.24s CPU 6.33s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 338.94s CPU 344.30s WALL ( 23 calls) sum_band : 44.48s CPU 45.98s WALL ( 23 calls) v_of_rho : 0.42s CPU 0.41s WALL ( 23 calls) v_h : 0.03s CPU 0.03s WALL ( 23 calls) v_xc : 0.38s CPU 0.37s WALL ( 23 calls) newd : 3.04s CPU 4.22s WALL ( 23 calls) mix_rho : 0.30s CPU 0.32s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.27s WALL ( 799 calls) cegterg : 332.76s CPU 337.31s WALL ( 391 calls) Called by sum_band: sum_band:bec : 3.83s CPU 3.87s WALL ( 391 calls) addusdens : 1.54s CPU 2.58s WALL ( 23 calls) Called by *egterg: h_psi : 190.15s CPU 193.07s WALL ( 1956 calls) s_psi : 12.98s CPU 12.99s WALL ( 1956 calls) g_psi : 0.12s CPU 0.13s WALL ( 1548 calls) cdiaghg : 111.44s CPU 111.77s WALL ( 1922 calls) cegterg:over : 10.51s CPU 10.47s WALL ( 1548 calls) cegterg:upda : 6.16s CPU 6.16s WALL ( 1548 calls) cegterg:last : 2.24s CPU 2.31s WALL ( 391 calls) cdiaghg:chol : 3.81s CPU 4.01s WALL ( 1922 calls) cdiaghg:inve : 3.63s CPU 3.40s WALL ( 1922 calls) cdiaghg:para : 7.51s CPU 7.67s WALL ( 3844 calls) Called by h_psi: h_psi:vloc : 168.17s CPU 170.60s WALL ( 1956 calls) h_psi:vnl : 21.78s CPU 22.28s WALL ( 1956 calls) add_vuspsi : 10.61s CPU 11.18s WALL ( 1956 calls) General routines calbec : 15.28s CPU 15.19s WALL ( 2347 calls) fft : 1.25s CPU 1.20s WALL ( 707 calls) ffts : 0.12s CPU 0.12s WALL ( 184 calls) fftw : 194.27s CPU 196.71s WALL ( 697780 calls) interpolate : 0.47s CPU 0.45s WALL ( 184 calls) Parallel routines fft_scatter : 146.49s CPU 148.56s WALL ( 698671 calls) PWSCF : 6m41.98s CPU 6m53.24s WALL This run was terminated on: 10: 6:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=