Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:41:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 37 10 1858 884 137 Max 61 38 11 1862 893 143 Sum 2173 1333 379 66923 31951 5029 bravais-lattice index = 14 lattice parameter (alat) = 9.0356 a.u. unit-cell volume = 521.6293 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.035642 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 66923 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 31951 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 230, 82) NL pseudopotentials 0.22 Mb ( 115, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1861) G-vector shells 0.00 Mb ( 483) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 230, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.31 Mb ( 124, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000019 0.000000 Initial potential from superposition of free atoms starting charge 67.99412, renormalised to 68.00000 Starting wfc are 76 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.8 secs total energy = -831.86852691 Ry Harris-Foulkes estimate = -831.91720930 Ry estimated scf accuracy < 0.09186423 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.7 total cpu time spent up to now is 20.8 secs total energy = -831.88177365 Ry Harris-Foulkes estimate = -831.90077068 Ry estimated scf accuracy < 0.03100133 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 2.5 total cpu time spent up to now is 26.8 secs total energy = -831.89005945 Ry Harris-Foulkes estimate = -831.89094915 Ry estimated scf accuracy < 0.00219725 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 4.1 total cpu time spent up to now is 32.8 secs total energy = -831.89036151 Ry Harris-Foulkes estimate = -831.89036188 Ry estimated scf accuracy < 0.00000375 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 4.2 total cpu time spent up to now is 41.9 secs total energy = -831.89036869 Ry Harris-Foulkes estimate = -831.89036881 Ry estimated scf accuracy < 0.00000054 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 47.5 secs total energy = -831.89036876 Ry Harris-Foulkes estimate = -831.89036878 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-11, avg # of iterations = 3.0 total cpu time spent up to now is 54.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -59.4512 -59.4512 -59.3639 -59.3639 -59.3639 -59.3639 -59.3639 -59.3639 -26.5585 -26.5585 -26.4075 -26.4075 -26.4075 -26.4075 -26.2982 -26.2982 -26.1427 -26.1427 -26.1427 -26.1427 -26.0839 -26.0839 -26.0528 -26.0528 -25.9593 -25.9593 -25.9593 -25.9593 -25.8854 -25.8854 -25.8854 -25.8854 -5.8778 -5.8778 -5.8778 -5.8778 -5.8247 -5.8247 -5.8247 -5.8247 -4.9593 -4.9593 -4.8255 -4.8255 -4.8255 -4.8255 -4.7692 -4.7692 -4.7692 -4.7692 -4.6719 -4.6719 3.1135 3.1135 12.3985 12.3985 12.8826 12.8826 13.3753 13.3753 13.3753 13.3753 13.4233 13.4233 13.6839 13.6839 13.6839 13.6839 14.1758 14.1758 16.5972 16.5972 18.0448 18.0448 18.0770 18.0770 18.0770 18.0770 18.3081 18.3081 18.3081 18.3081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3975 PWs) bands (ev): -59.4469 -59.4469 -59.3682 -59.3682 -59.3639 -59.3639 -59.3639 -59.3639 -26.5392 -26.5392 -26.4042 -26.4042 -26.3986 -26.3986 -26.2944 -26.2944 -26.1412 -26.1412 -26.1317 -26.1317 -26.0899 -26.0899 -26.0592 -26.0592 -25.9705 -25.9705 -25.9611 -25.9611 -25.9057 -25.9057 -25.8883 -25.8883 -5.8800 -5.8800 -5.8736 -5.8736 -5.8278 -5.8278 -5.8211 -5.8211 -4.9483 -4.9483 -4.8470 -4.8470 -4.8352 -4.8352 -4.7571 -4.7571 -4.7516 -4.7516 -4.6777 -4.6777 3.3895 3.3895 10.3192 10.3192 12.3551 12.3551 12.4690 12.4690 12.6441 12.6441 14.1896 14.1896 14.4368 14.4368 14.5368 14.5368 15.3662 15.3662 17.1565 17.1565 17.1589 17.1589 17.2233 17.2233 19.5760 19.5760 20.0757 20.0757 20.1036 20.1036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3996 PWs) bands (ev): -59.4365 -59.4365 -59.3787 -59.3787 -59.3639 -59.3639 -59.3639 -59.3639 -26.4997 -26.4997 -26.3980 -26.3980 -26.3708 -26.3708 -26.2904 -26.2904 -26.1385 -26.1385 -26.1136 -26.1136 -26.1004 -26.1004 -26.0648 -26.0648 -26.0041 -26.0041 -25.9642 -25.9642 -25.9511 -25.9511 -25.8926 -25.8926 -5.8833 -5.8833 -5.8651 -5.8651 -5.8355 -5.8355 -5.8169 -5.8169 -4.9288 -4.9288 -4.8744 -4.8744 -4.8487 -4.8487 -4.7406 -4.7406 -4.7286 -4.7286 -4.6940 -4.6940 4.1847 4.1847 7.9609 7.9609 11.8361 11.8361 12.0581 12.0581 12.1226 12.1226 14.1262 14.1262 14.3381 14.3381 14.4701 14.4701 16.5181 16.5181 17.8913 17.8913 17.9571 17.9571 20.5454 20.5454 21.8572 21.8572 21.8920 21.8920 21.9172 21.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3996 PWs) bands (ev): -59.4294 -59.4294 -59.3858 -59.3858 -59.3639 -59.3639 -59.3639 -59.3639 -26.4807 -26.4807 -26.3949 -26.3949 -26.3403 -26.3403 -26.2990 -26.2990 -26.1436 -26.1436 -26.1238 -26.1238 -26.0644 -26.0644 -26.0617 -26.0617 -26.0444 -26.0444 -25.9777 -25.9777 -25.9652 -25.9652 -25.8943 -25.8943 -5.8840 -5.8840 -5.8612 -5.8612 -5.8387 -5.8387 -5.8155 -5.8155 -4.9240 -4.9240 -4.8797 -4.8797 -4.8534 -4.8534 -4.7346 -4.7346 -4.7120 -4.7120 -4.7101 -4.7101 5.0091 5.0091 6.6012 6.6012 11.6665 11.6665 11.9434 11.9434 11.9558 11.9558 13.7960 13.7960 14.1893 14.1893 14.2859 14.2859 17.6839 17.6839 19.8040 19.8040 19.9280 19.9280 19.9571 19.9571 19.9610 19.9610 20.7412 20.7412 24.3079 24.3079 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3967 PWs) bands (ev): -59.4454 -59.4454 -59.3697 -59.3697 -59.3639 -59.3639 -59.3639 -59.3639 -26.5320 -26.5320 -26.4035 -26.4035 -26.3960 -26.3960 -26.2932 -26.2932 -26.1361 -26.1361 -26.1331 -26.1331 -26.0900 -26.0900 -26.0631 -26.0631 -25.9694 -25.9694 -25.9668 -25.9668 -25.9037 -25.9037 -25.8973 -25.8973 -5.8789 -5.8789 -5.8744 -5.8744 -5.8284 -5.8284 -5.8202 -5.8202 -4.9445 -4.9445 -4.8544 -4.8544 -4.8350 -4.8350 -4.7526 -4.7526 -4.7508 -4.7508 -4.6787 -4.6787 3.4819 3.4819 10.5837 10.5837 11.6626 11.6626 11.7175 11.7175 12.2486 12.2486 13.5777 13.5777 15.4108 15.4108 15.5243 15.5243 16.1995 16.1995 16.4434 16.4434 17.6530 17.6530 18.5617 18.5617 18.6568 18.6568 18.6574 18.6574 21.7914 21.7914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3993 PWs) bands (ev): -59.4365 -59.4365 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2031 0.2031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3994 PWs) bands (ev): -59.4265 -59.4265 -59.3887 -59.3887 -59.3639 -59.3639 -59.3639 -59.3639 -26.4668 -26.4668 -26.3930 -26.3930 -26.3466 -26.3466 -26.2974 -26.2974 -26.1442 -26.1442 -26.1238 -26.1238 -26.0813 -26.0813 -26.0521 -26.0521 -26.0315 -26.0315 -25.9768 -25.9768 -25.9709 -25.9709 -25.9060 -25.9060 -5.8850 -5.8850 -5.8608 -5.8608 -5.8418 -5.8418 -5.8115 -5.8115 -4.9260 -4.9260 -4.8756 -4.8756 -4.8469 -4.8469 -4.7616 -4.7616 -4.7164 -4.7164 -4.6864 -4.6864 5.0885 5.0885 6.9758 6.9758 9.9295 9.9295 11.2063 11.2063 12.3722 12.3722 14.2822 14.2822 15.2520 15.2520 15.3760 15.3760 16.8235 16.8235 18.9500 18.9500 19.7166 19.7166 20.5072 20.5072 20.6926 20.6926 22.9801 22.9801 23.5448 23.5448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1395 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3996 PWs) bands (ev): -59.4294 -59.4294 -59.3858 -59.3858 -59.3639 -59.3639 -59.3639 -59.3639 -26.4745 -26.4745 -26.3932 -26.3932 -26.3576 -26.3576 -26.2931 -26.2931 -26.1384 -26.1384 -26.1271 -26.1271 -26.0902 -26.0902 -26.0521 -26.0521 -26.0196 -26.0196 -25.9737 -25.9737 -25.9659 -25.9659 -25.9044 -25.9044 -5.8852 -5.8852 -5.8607 -5.8607 -5.8422 -5.8422 -5.8115 -5.8115 -4.9263 -4.9263 -4.8769 -4.8769 -4.8440 -4.8440 -4.7643 -4.7643 -4.7141 -4.7141 -4.6880 -4.6880 4.7616 4.7616 7.4771 7.4771 9.6958 9.6958 11.6812 11.6812 12.7675 12.7675 13.9607 13.9607 14.8251 14.8251 15.8668 15.8668 16.7902 16.7902 17.6287 17.6287 19.0915 19.0915 20.9199 20.9199 21.5138 21.5138 22.6718 22.6718 22.7608 22.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6510 0.6510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3983 PWs) bands (ev): -59.4403 -59.4403 -59.3748 -59.3748 -59.3639 -59.3639 -59.3639 -59.3639 -26.5115 -26.5115 -26.3992 -26.3992 -26.3858 -26.3858 -26.2903 -26.2903 -26.1372 -26.1372 -26.1171 -26.1171 -26.1039 -26.1039 -26.0630 -26.0630 -25.9863 -25.9863 -25.9665 -25.9665 -25.9290 -25.9290 -25.8968 -25.8968 -5.8826 -5.8826 -5.8680 -5.8680 -5.8342 -5.8342 -5.8164 -5.8164 -4.9347 -4.9347 -4.8692 -4.8692 -4.8383 -4.8383 -4.7601 -4.7601 -4.7278 -4.7278 -4.6853 -4.6853 3.8421 3.8421 9.3262 9.3262 10.1966 10.1966 12.4643 12.4643 13.4848 13.4848 13.9714 13.9714 14.2744 14.2744 14.4871 14.4871 16.6324 16.6324 17.2170 17.2170 18.0358 18.0358 19.0690 19.0690 19.6225 19.6225 21.7965 21.7965 22.1816 22.1816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3996 PWs) bands (ev): -59.4365 -59.4365 -59.3787 -59.3787 -59.3639 -59.3639 -59.3639 -59.3639 -26.4997 -26.4997 -26.3980 -26.3980 -26.3709 -26.3709 -26.2904 -26.2904 -26.1385 -26.1385 -26.1136 -26.1136 -26.1004 -26.1004 -26.0648 -26.0648 -26.0041 -26.0041 -25.9641 -25.9641 -25.9511 -25.9511 -25.8926 -25.8926 -5.8833 -5.8833 -5.8651 -5.8651 -5.8355 -5.8355 -5.8169 -5.8169 -4.9288 -4.9288 -4.8744 -4.8744 -4.8487 -4.8487 -4.7406 -4.7406 -4.7286 -4.7286 -4.6940 -4.6940 4.1847 4.1847 7.9609 7.9609 11.8361 11.8361 12.0581 12.0581 12.1226 12.1226 14.1262 14.1262 14.3381 14.3381 14.4701 14.4701 16.5181 16.5181 17.8913 17.8913 17.9571 17.9571 20.5454 20.5454 21.8572 21.8572 21.8920 21.8920 21.9172 21.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3993 PWs) bands (ev): -59.4365 -59.4365 -59.3787 -59.3787 -59.3639 -59.3639 -59.3639 -59.3639 -26.4961 -26.4961 -26.3983 -26.3983 -26.3775 -26.3775 -26.2891 -26.2891 -26.1338 -26.1338 -26.1138 -26.1138 -26.1053 -26.1053 -26.0673 -26.0673 -25.9960 -25.9960 -25.9708 -25.9708 -25.9368 -25.9368 -25.9032 -25.9032 -5.8821 -5.8821 -5.8675 -5.8675 -5.8354 -5.8354 -5.8158 -5.8158 -4.9283 -4.9283 -4.8763 -4.8763 -4.8423 -4.8423 -4.7546 -4.7546 -4.7269 -4.7269 -4.6862 -4.6862 4.1105 4.1105 8.7413 8.7413 10.5841 10.5841 11.2093 11.2093 12.5148 12.5148 13.7037 13.7037 14.9481 14.9481 15.8367 15.8367 16.8173 16.8173 18.0656 18.0656 18.7355 18.7355 19.1942 19.1942 20.5548 20.5548 20.7472 20.7472 22.8201 22.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2031 0.2031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3992 PWs) bands (ev): -59.4294 -59.4294 -59.3858 -59.3858 -59.3639 -59.3639 -59.3639 -59.3639 -26.4681 -26.4681 -26.3999 -26.3999 -26.3648 -26.3648 -26.2886 -26.2886 -26.1214 -26.1214 -26.1194 -26.1194 -26.1016 -26.1016 -26.0756 -26.0756 -26.0043 -26.0043 -25.9913 -25.9913 -25.9324 -25.9324 -25.9223 -25.9223 -5.8789 -5.8789 -5.8709 -5.8709 -5.8328 -5.8328 -5.8174 -5.8174 -4.9175 -4.9175 -4.8909 -4.8909 -4.8395 -4.8395 -4.7592 -4.7592 -4.7204 -4.7204 -4.6852 -4.6852 4.5634 4.5634 8.3859 8.3859 10.5824 10.5824 10.6038 10.6038 11.3671 11.3671 12.0245 12.0245 17.3941 17.3941 17.5768 17.5768 18.0400 18.0400 18.7924 18.7924 19.3350 19.3350 19.6403 19.6403 20.3288 20.3288 20.3445 20.3445 22.6532 22.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3996 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3639 -59.3639 -59.3639 -59.3639 -26.4375 -26.4375 -26.3990 -26.3990 -26.3417 -26.3417 -26.3002 -26.3002 -26.1442 -26.1442 -26.1117 -26.1117 -26.0901 -26.0901 -26.0538 -26.0538 -26.0360 -26.0360 -25.9971 -25.9971 -25.9540 -25.9540 -25.9262 -25.9262 -5.8822 -5.8822 -5.8676 -5.8676 -5.8357 -5.8357 -5.8135 -5.8135 -4.9232 -4.9232 -4.8845 -4.8845 -4.8286 -4.8286 -4.7838 -4.7838 -4.7127 -4.7127 -4.6784 -4.6784 5.4716 5.4716 7.2216 7.2216 9.1714 9.1714 10.4817 10.4817 11.5361 11.5361 13.0883 13.0883 16.6855 16.6855 17.2593 17.2593 18.4882 18.4882 19.6672 19.6672 19.9830 19.9830 21.1236 21.1236 21.2967 21.2967 22.1151 22.1151 22.1846 22.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 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 k = 0.0000 0.3849-0.5443 ( 4017 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3640 -59.3640 -59.3639 -59.3639 -26.4413 -26.4413 -26.3913 -26.3913 -26.3395 -26.3395 -26.3062 -26.3062 -26.1533 -26.1533 -26.1194 -26.1194 -26.0812 -26.0812 -26.0509 -26.0509 -26.0173 -26.0173 -25.9915 -25.9915 -25.9793 -25.9793 -25.9210 -25.9210 -5.8861 -5.8861 -5.8622 -5.8622 -5.8425 -5.8425 -5.8085 -5.8085 -4.9302 -4.9302 -4.8703 -4.8703 -4.8303 -4.8303 -4.7932 -4.7932 -4.7155 -4.7155 -4.6735 -4.6735 5.6768 5.6768 7.0365 7.0365 8.4420 8.4420 10.8904 10.8904 11.9007 11.9007 15.3168 15.3168 15.6953 15.6953 16.2522 16.2522 16.8572 16.8572 18.2133 18.2133 19.7204 19.7204 20.9740 20.9740 22.9022 22.9022 23.3747 23.3747 23.6804 23.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 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 0.3849-0.3402 ( 3996 PWs) bands (ev): -59.4294 -59.4294 -59.3858 -59.3858 -59.3639 -59.3639 -59.3639 -59.3639 -26.4745 -26.4745 -26.3932 -26.3932 -26.3576 -26.3576 -26.2931 -26.2931 -26.1384 -26.1384 -26.1271 -26.1271 -26.0902 -26.0902 -26.0521 -26.0521 -26.0196 -26.0196 -25.9737 -25.9737 -25.9659 -25.9659 -25.9044 -25.9044 -5.8852 -5.8852 -5.8607 -5.8607 -5.8422 -5.8422 -5.8115 -5.8115 -4.9263 -4.9263 -4.8769 -4.8769 -4.8440 -4.8440 -4.7643 -4.7643 -4.7141 -4.7141 -4.6880 -4.6880 4.7616 4.7616 7.4771 7.4771 9.6958 9.6958 11.6812 11.6812 12.7675 12.7675 13.9607 13.9607 14.8251 14.8251 15.8668 15.8668 16.7902 16.7902 17.6287 17.6287 19.0915 19.0915 20.9199 20.9199 21.5138 21.5138 22.6718 22.6718 22.7608 22.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6510 0.6510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3996 PWs) bands (ev): -59.4294 -59.4294 -59.3858 -59.3858 -59.3639 -59.3639 -59.3639 -59.3639 -26.4807 -26.4807 -26.3949 -26.3949 -26.3403 -26.3403 -26.2990 -26.2990 -26.1436 -26.1436 -26.1238 -26.1238 -26.0644 -26.0644 -26.0617 -26.0617 -26.0444 -26.0444 -25.9777 -25.9777 -25.9652 -25.9652 -25.8943 -25.8943 -5.8840 -5.8840 -5.8612 -5.8612 -5.8387 -5.8387 -5.8155 -5.8155 -4.9240 -4.9240 -4.8797 -4.8797 -4.8534 -4.8534 -4.7346 -4.7346 -4.7120 -4.7120 -4.7101 -4.7101 5.0091 5.0091 6.6012 6.6012 11.6665 11.6665 11.9434 11.9434 11.9558 11.9558 13.7960 13.7960 14.1893 14.1893 14.2859 14.2859 17.6839 17.6839 19.8040 19.8040 19.9280 19.9280 19.9571 19.9571 19.9610 19.9610 20.7412 20.7412 24.3079 24.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3994 PWs) bands (ev): -59.4265 -59.4265 -59.3887 -59.3887 -59.3639 -59.3639 -59.3639 -59.3639 -26.4668 -26.4668 -26.3930 -26.3930 -26.3466 -26.3466 -26.2974 -26.2974 -26.1442 -26.1442 -26.1238 -26.1238 -26.0813 -26.0813 -26.0521 -26.0521 -26.0315 -26.0315 -25.9768 -25.9768 -25.9709 -25.9709 -25.9060 -25.9060 -5.8850 -5.8850 -5.8608 -5.8608 -5.8418 -5.8418 -5.8115 -5.8115 -4.9260 -4.9260 -4.8756 -4.8756 -4.8469 -4.8469 -4.7616 -4.7616 -4.7164 -4.7164 -4.6864 -4.6864 5.0885 5.0885 6.9758 6.9758 9.9295 9.9295 11.2063 11.2063 12.3722 12.3722 14.2822 14.2822 15.2520 15.2520 15.3760 15.3760 16.8235 16.8235 18.9500 18.9500 19.7166 19.7166 20.5072 20.5072 20.6926 20.6926 22.9801 22.9801 23.5448 23.5448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1395 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3996 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3639 -59.3639 -59.3639 -59.3639 -26.4375 -26.4375 -26.3990 -26.3990 -26.3417 -26.3417 -26.3002 -26.3002 -26.1442 -26.1442 -26.1117 -26.1117 -26.0901 -26.0901 -26.0538 -26.0538 -26.0360 -26.0360 -25.9971 -25.9971 -25.9540 -25.9540 -25.9262 -25.9262 -5.8822 -5.8822 -5.8676 -5.8676 -5.8357 -5.8357 -5.8135 -5.8135 -4.9232 -4.9232 -4.8845 -4.8845 -4.8286 -4.8286 -4.7838 -4.7838 -4.7127 -4.7127 -4.6784 -4.6784 5.4716 5.4716 7.2216 7.2216 9.1714 9.1714 10.4817 10.4817 11.5361 11.5361 13.0883 13.0883 16.6855 16.6855 17.2593 17.2593 18.4882 18.4882 19.6672 19.6672 19.9830 19.9830 21.1236 21.1236 21.2967 21.2967 22.1151 22.1151 22.1846 22.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 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 k = 0.0000-0.5774-0.4082 ( 3984 PWs) bands (ev): -59.4076 -59.4076 -59.4076 -59.4076 -59.3639 -59.3639 -59.3639 -59.3639 -26.4148 -26.4148 -26.4148 -26.4148 -26.3170 -26.3170 -26.3170 -26.3170 -26.1279 -26.1279 -26.1279 -26.1279 -26.0698 -26.0698 -26.0698 -26.0698 -26.0289 -26.0289 -26.0289 -26.0289 -25.9375 -25.9375 -25.9375 -25.9375 -5.8751 -5.8751 -5.8751 -5.8751 -5.8242 -5.8242 -5.8242 -5.8242 -4.9077 -4.9077 -4.9077 -4.9077 -4.8038 -4.8038 -4.8038 -4.8038 -4.6932 -4.6932 -4.6932 -4.6932 6.2677 6.2677 6.2677 6.2677 10.2115 10.2115 10.2115 10.2115 11.2592 11.2592 11.2592 11.2592 18.6580 18.6580 18.6580 18.6580 19.2415 19.2415 19.2415 19.2415 20.6611 20.6611 20.6611 20.6611 22.0397 22.0397 22.0397 22.0397 22.2701 22.2701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3993 PWs) bands (ev): -59.4365 -59.4365 -59.3787 -59.3787 -59.3639 -59.3639 -59.3639 -59.3639 -26.4961 -26.4961 -26.3983 -26.3983 -26.3775 -26.3775 -26.2891 -26.2891 -26.1338 -26.1338 -26.1138 -26.1138 -26.1053 -26.1053 -26.0673 -26.0673 -25.9960 -25.9960 -25.9708 -25.9708 -25.9368 -25.9368 -25.9032 -25.9032 -5.8821 -5.8821 -5.8675 -5.8675 -5.8354 -5.8354 -5.8158 -5.8158 -4.9283 -4.9283 -4.8763 -4.8763 -4.8423 -4.8423 -4.7546 -4.7546 -4.7269 -4.7269 -4.6862 -4.6862 4.1105 4.1105 8.7413 8.7413 10.5841 10.5841 11.2092 11.2092 12.5148 12.5148 13.7037 13.7037 14.9481 14.9481 15.8367 15.8367 16.8173 16.8173 18.0656 18.0656 18.7355 18.7355 19.1942 19.1942 20.5548 20.5548 20.7472 20.7472 22.8201 22.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2031 0.2031 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 ( 3983 PWs) bands (ev): -59.4403 -59.4403 -59.3748 -59.3748 -59.3639 -59.3639 -59.3639 -59.3639 -26.5115 -26.5115 -26.3992 -26.3992 -26.3858 -26.3858 -26.2903 -26.2903 -26.1372 -26.1372 -26.1171 -26.1171 -26.1039 -26.1039 -26.0630 -26.0630 -25.9863 -25.9863 -25.9664 -25.9664 -25.9290 -25.9290 -25.8968 -25.8968 -5.8826 -5.8826 -5.8680 -5.8680 -5.8342 -5.8342 -5.8164 -5.8164 -4.9347 -4.9347 -4.8692 -4.8692 -4.8383 -4.8383 -4.7601 -4.7601 -4.7278 -4.7278 -4.6853 -4.6853 3.8421 3.8421 9.3262 9.3262 10.1966 10.1966 12.4643 12.4643 13.4848 13.4848 13.9714 13.9714 14.2744 14.2744 14.4871 14.4871 16.6324 16.6324 17.2170 17.2170 18.0358 18.0358 19.0690 19.0690 19.6225 19.6225 21.7965 21.7965 22.1816 22.1816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3985 PWs) bands (ev): -59.4265 -59.4265 -59.3887 -59.3887 -59.3639 -59.3639 -59.3639 -59.3639 -26.4609 -26.4609 -26.3944 -26.3944 -26.3586 -26.3586 -26.2924 -26.2924 -26.1408 -26.1408 -26.1165 -26.1165 -26.0981 -26.0981 -26.0528 -26.0528 -26.0216 -26.0216 -25.9809 -25.9809 -25.9563 -25.9563 -25.9168 -25.9168 -5.8841 -5.8841 -5.8639 -5.8639 -5.8398 -5.8398 -5.8112 -5.8112 -4.9252 -4.9252 -4.8782 -4.8782 -4.8385 -4.8385 -4.7732 -4.7732 -4.7169 -4.7169 -4.6801 -4.6801 4.8802 4.8802 7.9053 7.9053 9.2067 9.2067 10.4476 10.4476 13.4283 13.4283 13.4815 13.4815 14.5638 14.5638 17.1942 17.1942 17.6320 17.6320 18.3840 18.3840 18.9510 18.9510 20.8871 20.8871 21.7707 21.7707 21.8125 21.8125 22.1797 22.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3990 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3639 -59.3639 -59.3639 -59.3639 -26.4407 -26.4407 -26.3925 -26.3925 -26.3388 -26.3388 -26.3062 -26.3062 -26.1548 -26.1548 -26.1131 -26.1131 -26.0839 -26.0839 -26.0547 -26.0547 -26.0198 -26.0198 -25.9895 -25.9895 -25.9751 -25.9751 -25.9226 -25.9226 -5.8856 -5.8856 -5.8632 -5.8632 -5.8411 -5.8411 -5.8084 -5.8084 -4.9300 -4.9300 -4.8685 -4.8685 -4.8344 -4.8344 -4.7890 -4.7890 -4.7174 -4.7174 -4.6723 -4.6723 5.6923 5.6923 6.9312 6.9312 8.8410 8.8410 9.9858 9.9858 13.4817 13.4817 13.9917 13.9917 15.4690 15.4690 15.8525 15.8525 17.6080 17.6080 19.0236 19.0236 20.0268 20.0268 20.5930 20.5930 22.3473 22.3473 22.4159 22.4159 23.2960 23.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3994 PWs) bands (ev): -59.4265 -59.4265 -59.3887 -59.3887 -59.3639 -59.3639 -59.3639 -59.3639 -26.4668 -26.4668 -26.3930 -26.3930 -26.3466 -26.3466 -26.2974 -26.2974 -26.1442 -26.1442 -26.1238 -26.1238 -26.0813 -26.0813 -26.0521 -26.0521 -26.0315 -26.0315 -25.9768 -25.9768 -25.9709 -25.9709 -25.9060 -25.9060 -5.8850 -5.8850 -5.8608 -5.8608 -5.8418 -5.8418 -5.8115 -5.8115 -4.9260 -4.9260 -4.8756 -4.8756 -4.8469 -4.8469 -4.7616 -4.7616 -4.7164 -4.7164 -4.6864 -4.6864 5.0885 5.0885 6.9758 6.9758 9.9295 9.9295 11.2063 11.2063 12.3722 12.3722 14.2822 14.2822 15.2520 15.2520 15.3760 15.3760 16.8235 16.8235 18.9500 18.9500 19.7166 19.7166 20.5072 20.5072 20.6926 20.6926 22.9801 22.9802 23.5449 23.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1395 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3996 PWs) bands (ev): -59.4294 -59.4294 -59.3858 -59.3858 -59.3639 -59.3639 -59.3639 -59.3639 -26.4745 -26.4745 -26.3932 -26.3932 -26.3576 -26.3576 -26.2931 -26.2931 -26.1384 -26.1384 -26.1271 -26.1271 -26.0902 -26.0902 -26.0521 -26.0521 -26.0196 -26.0196 -25.9737 -25.9737 -25.9659 -25.9659 -25.9044 -25.9044 -5.8852 -5.8852 -5.8607 -5.8607 -5.8422 -5.8422 -5.8115 -5.8115 -4.9263 -4.9263 -4.8769 -4.8769 -4.8440 -4.8440 -4.7643 -4.7643 -4.7141 -4.7141 -4.6880 -4.6880 4.7616 4.7616 7.4771 7.4771 9.6958 9.6958 11.6812 11.6812 12.7675 12.7675 13.9607 13.9607 14.8251 14.8251 15.8668 15.8668 16.7902 16.7902 17.6287 17.6287 19.0915 19.0915 20.9199 20.9199 21.5138 21.5138 22.6718 22.6718 22.7608 22.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6510 0.6510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3985 PWs) bands (ev): -59.4265 -59.4265 -59.3887 -59.3887 -59.3639 -59.3639 -59.3639 -59.3639 -26.4609 -26.4609 -26.3944 -26.3944 -26.3586 -26.3586 -26.2924 -26.2924 -26.1408 -26.1408 -26.1165 -26.1165 -26.0981 -26.0981 -26.0528 -26.0528 -26.0216 -26.0216 -25.9809 -25.9809 -25.9563 -25.9563 -25.9168 -25.9168 -5.8841 -5.8841 -5.8639 -5.8639 -5.8398 -5.8398 -5.8112 -5.8112 -4.9252 -4.9252 -4.8782 -4.8782 -4.8385 -4.8385 -4.7732 -4.7732 -4.7169 -4.7169 -4.6801 -4.6801 4.8802 4.8802 7.9053 7.9053 9.2067 9.2067 10.4476 10.4476 13.4283 13.4283 13.4815 13.4815 14.5638 14.5638 17.1942 17.1942 17.6320 17.6320 18.3840 18.3840 18.9510 18.9510 20.8871 20.8871 21.7707 21.7707 21.8125 21.8125 22.1797 22.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3996 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3639 -59.3639 -59.3639 -59.3639 -26.4375 -26.4375 -26.3990 -26.3990 -26.3417 -26.3417 -26.3002 -26.3002 -26.1442 -26.1442 -26.1117 -26.1117 -26.0901 -26.0901 -26.0538 -26.0538 -26.0360 -26.0360 -25.9971 -25.9971 -25.9540 -25.9540 -25.9262 -25.9262 -5.8822 -5.8822 -5.8676 -5.8676 -5.8357 -5.8357 -5.8135 -5.8135 -4.9232 -4.9232 -4.8845 -4.8845 -4.8286 -4.8286 -4.7838 -4.7838 -4.7127 -4.7127 -4.6784 -4.6784 5.4716 5.4716 7.2216 7.2216 9.1714 9.1714 10.4817 10.4817 11.5361 11.5361 13.0883 13.0883 16.6855 16.6855 17.2593 17.2593 18.4882 18.4882 19.6672 19.6672 19.9830 19.9830 21.1236 21.1236 21.2967 21.2967 22.1151 22.1151 22.1846 22.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 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 k = 0.1667-0.6736-0.2722 ( 4002 PWs) bands (ev): -59.4076 -59.4076 -59.4076 -59.4076 -59.3639 -59.3639 -59.3639 -59.3639 -26.4207 -26.4207 -26.4021 -26.4021 -26.3238 -26.3238 -26.3185 -26.3185 -26.1556 -26.1556 -26.0991 -26.0991 -26.0843 -26.0843 -26.0700 -26.0700 -26.0206 -26.0206 -26.0025 -26.0025 -25.9621 -25.9621 -25.9332 -25.9332 -5.8836 -5.8836 -5.8679 -5.8679 -5.8365 -5.8365 -5.8107 -5.8107 -4.9290 -4.9290 -4.8749 -4.8749 -4.8112 -4.8112 -4.8100 -4.8100 -4.7157 -4.7157 -4.6705 -4.6705 6.3838 6.3838 6.4147 6.4147 9.1197 9.1197 9.2012 9.2012 13.1350 13.1350 13.1795 13.1795 16.1254 16.1254 16.2185 16.2185 19.6722 19.6722 19.8335 19.8335 20.8673 20.8673 20.8720 20.8720 21.5288 21.5288 21.5534 21.5534 22.4476 22.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3990 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3639 -59.3639 -59.3639 -59.3639 -26.4407 -26.4407 -26.3925 -26.3925 -26.3388 -26.3388 -26.3062 -26.3062 -26.1548 -26.1548 -26.1131 -26.1131 -26.0839 -26.0839 -26.0547 -26.0547 -26.0198 -26.0198 -25.9895 -25.9895 -25.9751 -25.9751 -25.9226 -25.9226 -5.8856 -5.8856 -5.8632 -5.8632 -5.8411 -5.8411 -5.8084 -5.8084 -4.9300 -4.9300 -4.8685 -4.8685 -4.8344 -4.8344 -4.7890 -4.7890 -4.7174 -4.7174 -4.6723 -4.6723 5.6923 5.6923 6.9312 6.9312 8.8410 8.8410 9.9858 9.9858 13.4817 13.4817 13.9917 13.9917 15.4690 15.4690 15.8525 15.8525 17.6080 17.6080 19.0236 19.0236 20.0268 20.0268 20.5930 20.5930 22.3473 22.3473 22.4159 22.4159 23.2960 23.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4017 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3640 -59.3640 -59.3639 -59.3639 -26.4413 -26.4413 -26.3913 -26.3913 -26.3395 -26.3395 -26.3062 -26.3062 -26.1533 -26.1533 -26.1194 -26.1194 -26.0812 -26.0812 -26.0509 -26.0509 -26.0173 -26.0173 -25.9915 -25.9915 -25.9793 -25.9793 -25.9210 -25.9210 -5.8861 -5.8861 -5.8622 -5.8622 -5.8425 -5.8425 -5.8085 -5.8085 -4.9302 -4.9302 -4.8703 -4.8703 -4.8303 -4.8303 -4.7932 -4.7932 -4.7155 -4.7155 -4.6735 -4.6735 5.6768 5.6768 7.0365 7.0365 8.4420 8.4420 10.8904 10.8904 11.9007 11.9007 15.3168 15.3168 15.6953 15.6953 16.2522 16.2522 16.8572 16.8572 18.2133 18.2133 19.7204 19.7204 20.9740 20.9740 22.9022 22.9022 23.3747 23.3747 23.6804 23.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 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 0.2041 ( 3990 PWs) bands (ev): -59.4185 -59.4185 -59.3967 -59.3967 -59.3639 -59.3639 -59.3639 -59.3639 -26.4407 -26.4407 -26.3925 -26.3925 -26.3388 -26.3388 -26.3062 -26.3062 -26.1548 -26.1548 -26.1131 -26.1131 -26.0839 -26.0839 -26.0547 -26.0547 -26.0198 -26.0198 -25.9895 -25.9895 -25.9751 -25.9751 -25.9226 -25.9226 -5.8856 -5.8856 -5.8632 -5.8632 -5.8411 -5.8411 -5.8084 -5.8084 -4.9300 -4.9300 -4.8685 -4.8685 -4.8344 -4.8344 -4.7890 -4.7890 -4.7174 -4.7174 -4.6723 -4.6723 5.6923 5.6923 6.9312 6.9312 8.8410 8.8410 9.9858 9.9858 13.4817 13.4817 13.9917 13.9917 15.4690 15.4690 15.8525 15.8525 17.6080 17.6080 19.0236 19.0236 20.0268 20.0268 20.5930 20.5930 22.3473 22.3473 22.4159 22.4159 23.2960 23.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.7987 ev ! total energy = -831.89036877 Ry Harris-Foulkes estimate = -831.89036877 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -377.65621642 Ry hartree contribution = 223.77308872 Ry xc contribution = -168.35709322 Ry ewald contribution = -509.64979378 Ry smearing contrib. (-TS) = -0.00035407 Ry convergence has been achieved in 7 iterations Writing output data file Mg2Sn.save init_run : 1.75s CPU 1.84s WALL ( 1 calls) electrons : 50.17s CPU 51.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.54s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 43.62s CPU 44.35s WALL ( 8 calls) sum_band : 6.16s CPU 6.26s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.33s CPU 0.36s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.07s WALL ( 544 calls) cegterg : 42.74s CPU 43.38s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.69s WALL ( 256 calls) addusdens : 0.20s CPU 0.22s WALL ( 8 calls) Called by *egterg: h_psi : 27.50s CPU 28.04s WALL ( 1101 calls) s_psi : 1.10s CPU 1.09s WALL ( 1101 calls) g_psi : 0.08s CPU 0.05s WALL ( 813 calls) cdiaghg : 11.38s CPU 11.57s WALL ( 1037 calls) cegterg:over : 1.52s CPU 1.47s WALL ( 813 calls) cegterg:upda : 1.10s CPU 1.06s WALL ( 813 calls) cegterg:last : 0.35s CPU 0.40s WALL ( 256 calls) cdiaghg:chol : 0.67s CPU 0.68s WALL ( 1037 calls) cdiaghg:inve : 0.41s CPU 0.47s WALL ( 1037 calls) cdiaghg:para : 0.78s CPU 0.85s WALL ( 2074 calls) Called by h_psi: h_psi:vloc : 24.68s CPU 25.17s WALL ( 1101 calls) h_psi:vnl : 2.75s CPU 2.78s WALL ( 1101 calls) add_vuspsi : 1.41s CPU 1.35s WALL ( 1101 calls) General routines calbec : 1.76s CPU 1.85s WALL ( 1357 calls) fft : 0.06s CPU 0.08s WALL ( 242 calls) ffts : 0.03s CPU 0.01s WALL ( 64 calls) fftw : 27.38s CPU 27.83s WALL ( 273952 calls) interpolate : 0.05s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 9.29s CPU 9.12s WALL ( 274258 calls) PWSCF : 55.26s CPU 57.82s WALL This run was terminated on: 20:42:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=