Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:54: 4 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 55 14 4703 1996 282 Max 98 56 15 4709 2017 287 Sum 6985 3973 1069 338857 144595 20561 bravais-lattice index = 14 lattice parameter (alat) = 15.6072 a.u. unit-cell volume = 2364.3404 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 416.0000 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)= 15.607247 celldm(2)= 1.000000 celldm(3)= 0.718126 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 0.718126 ) 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 1.392514 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Hg 12.00 200.59000 Hg( 1.00) Mg 10.00 24.30500 Mg( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,1,0] 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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2785028), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5570056), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2785028), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5570056), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2785028), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5570056), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2785028), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5570056), wk = 0.0750000 k( 13) = ( -0.2500000 -0.4330127 0.2785028), wk = 0.0750000 k( 14) = ( -0.2500000 -0.4330127 0.5570056), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 338857 G-vectors FFT dimensions: ( 108, 108, 75) Smooth grid: 144595 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 504, 206) NL pseudopotentials 1.32 Mb ( 252, 344) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 4709) G-vector shells 0.02 Mb ( 2196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.34 Mb ( 504, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.16 Mb ( 344, 2, 206) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 171.99029, renormalised to 172.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 76.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 5.7 total cpu time spent up to now is 57.7 secs total energy = -1865.35795570 Ry Harris-Foulkes estimate = -1865.56706273 Ry estimated scf accuracy < 0.34301158 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 4.1 total cpu time spent up to now is 80.8 secs total energy = -1865.43293085 Ry Harris-Foulkes estimate = -1865.53082924 Ry estimated scf accuracy < 0.16170054 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 99.1 secs total energy = -1865.47130904 Ry Harris-Foulkes estimate = -1865.47197946 Ry estimated scf accuracy < 0.00334268 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 7.0 total cpu time spent up to now is 135.8 secs total energy = -1865.47415548 Ry Harris-Foulkes estimate = -1865.47553672 Ry estimated scf accuracy < 0.00298799 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 4.5 total cpu time spent up to now is 157.8 secs total energy = -1865.47451429 Ry Harris-Foulkes estimate = -1865.47483602 Ry estimated scf accuracy < 0.00086712 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 175.9 secs total energy = -1865.47461624 Ry Harris-Foulkes estimate = -1865.47465658 Ry estimated scf accuracy < 0.00008146 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 4.2 total cpu time spent up to now is 200.6 secs total energy = -1865.47466417 Ry Harris-Foulkes estimate = -1865.47466447 Ry estimated scf accuracy < 0.00000249 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.7 total cpu time spent up to now is 221.0 secs total energy = -1865.47466386 Ry Harris-Foulkes estimate = -1865.47466462 Ry estimated scf accuracy < 0.00000171 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 1.7 total cpu time spent up to now is 236.1 secs total energy = -1865.47466376 Ry Harris-Foulkes estimate = -1865.47466396 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 260.9 secs total energy = -1865.47466390 Ry Harris-Foulkes estimate = -1865.47466392 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 276.4 secs total energy = -1865.47466389 Ry Harris-Foulkes estimate = -1865.47466390 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-12, avg # of iterations = 4.0 total cpu time spent up to now is 299.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18129 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4706 -67.4706 -67.4706 -67.4706 -67.4678 -67.4678 -67.4678 -67.4678 -34.7231 -34.7231 -34.7231 -34.7231 -34.7228 -34.7228 -34.7221 -34.7221 -34.7221 -34.7221 -34.7208 -34.7208 -34.4429 -34.4429 -34.4426 -34.4426 -34.4422 -34.4422 -34.4420 -34.4420 -34.4407 -34.4407 -34.4403 -34.4403 -34.4267 -34.4267 -34.4258 -34.4258 -34.4257 -34.4257 -34.4252 -34.4252 -34.4248 -34.4248 -34.4246 -34.4246 -34.4146 -34.4146 -34.4144 -34.4144 -34.4044 -34.4044 -34.4043 -34.4043 -34.1343 -34.1343 -34.1342 -34.1342 -34.1222 -34.1222 -34.1220 -34.1220 -34.1185 -34.1185 -34.1184 -34.1184 -34.1103 -34.1103 -34.1102 -34.1102 -0.0921 -0.0921 -0.0674 -0.0674 -0.0622 -0.0622 -0.0606 -0.0606 -0.0535 -0.0535 -0.0453 -0.0453 0.0058 0.0058 0.0075 0.0075 0.0262 0.0262 0.0323 0.0323 0.0349 0.0349 0.0376 0.0376 0.0991 0.0991 1.4698 1.4698 1.5603 1.5603 1.5818 1.5818 1.6076 1.6076 1.6296 1.6296 1.6640 1.6640 1.6759 1.6759 1.6913 1.6913 1.7862 1.7862 1.7882 1.7882 1.7910 1.7910 1.8080 1.8080 1.8530 1.8530 1.8803 1.8803 1.8970 1.8970 1.8985 1.8985 1.9737 1.9737 1.9884 1.9884 2.6003 2.6003 2.6666 2.6666 3.2443 3.2443 3.2809 3.2809 4.0299 4.0299 4.3288 4.3288 5.2755 5.2755 5.5333 5.5333 7.2920 7.2920 7.3427 7.3427 7.5418 7.5418 7.6598 7.6598 8.2175 8.2175 8.2720 8.2720 8.3671 8.3671 8.6728 8.6728 9.1343 9.1343 9.2611 9.2611 9.3600 9.3600 9.9324 9.9324 9.9758 9.9758 10.3633 10.3633 10.3733 10.3733 10.7172 10.7172 10.8172 10.8172 10.8220 10.8220 13.1622 13.1622 13.2366 13.2366 13.4120 13.4120 13.5195 13.5195 13.5348 13.5348 13.7200 13.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2785 ( 18081 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4703 -67.4703 -67.4703 -67.4703 -67.4681 -67.4681 -67.4681 -67.4681 -34.7230 -34.7230 -34.7230 -34.7230 -34.7226 -34.7226 -34.7222 -34.7222 -34.7222 -34.7222 -34.7209 -34.7209 -34.4429 -34.4429 -34.4422 -34.4422 -34.4422 -34.4422 -34.4420 -34.4420 -34.4408 -34.4408 -34.4404 -34.4404 -34.4267 -34.4267 -34.4260 -34.4260 -34.4255 -34.4255 -34.4251 -34.4251 -34.4247 -34.4247 -34.4245 -34.4245 -34.4135 -34.4135 -34.4133 -34.4133 -34.4052 -34.4052 -34.4052 -34.4052 -34.1320 -34.1320 -34.1320 -34.1320 -34.1219 -34.1219 -34.1217 -34.1217 -34.1188 -34.1188 -34.1187 -34.1187 -34.1127 -34.1127 -34.1126 -34.1126 -0.0691 -0.0691 -0.0645 -0.0645 -0.0632 -0.0632 -0.0611 -0.0611 -0.0562 -0.0562 -0.0403 -0.0403 0.0044 0.0044 0.0057 0.0057 0.0245 0.0245 0.0280 0.0280 0.0338 0.0338 0.0339 0.0339 0.2580 0.2580 1.5306 1.5306 1.5328 1.5328 1.5826 1.5826 1.5859 1.5859 1.6302 1.6302 1.6595 1.6595 1.6741 1.6741 1.7005 1.7005 1.7093 1.7093 1.7721 1.7721 1.8100 1.8100 1.8124 1.8124 1.8288 1.8288 1.8600 1.8600 1.9032 1.9032 1.9176 1.9176 1.9673 1.9673 2.0006 2.0006 2.7467 2.7467 2.7938 2.7938 3.2540 3.2540 3.3857 3.3857 3.4422 3.4422 4.2786 4.2786 5.4547 5.4547 6.0747 6.0747 6.2248 6.2248 6.8011 6.8011 6.8707 6.8707 6.8943 6.8943 7.0636 7.0636 7.9191 7.9191 9.4910 9.4910 9.7555 9.7555 9.8489 9.8489 10.0183 10.0183 10.0670 10.0670 10.3831 10.3831 10.5424 10.5424 10.5877 10.5877 10.7675 10.7675 10.9482 10.9482 11.6162 11.6162 11.6366 11.6366 12.4657 12.4657 12.9893 12.9893 13.1592 13.1592 13.3668 13.3668 13.4051 13.4051 13.4788 13.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5570 ( 18034 PWs) bands (ev): -67.7821 -67.7821 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4696 -67.4696 -67.4696 -67.4696 -67.4688 -67.4688 -67.4688 -67.4688 -34.7227 -34.7227 -34.7227 -34.7227 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3.5407 3.6040 3.6040 4.9238 4.9238 5.2507 5.2507 5.3997 5.3997 5.6773 5.6773 5.8300 5.8300 5.8850 5.8850 6.0376 6.0376 6.8466 6.8466 8.8174 8.8174 9.8524 9.8524 9.8778 9.8778 10.4049 10.4049 10.5685 10.5685 10.8515 10.8515 11.2714 11.2714 11.5159 11.5159 11.7855 11.7855 11.9817 11.9817 12.0436 12.0436 12.2970 12.2970 12.5130 12.5130 12.5672 12.5672 12.5750 12.5750 12.7895 12.7895 12.9226 12.9226 13.0502 13.0502 13.2810 13.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 18105 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.7819 -67.7819 -67.4706 -67.4706 -67.4706 -67.4706 -67.4678 -67.4678 -67.4678 -67.4678 -34.7231 -34.7231 -34.7231 -34.7231 -34.7228 -34.7228 -34.7222 -34.7222 -34.7221 -34.7221 -34.7208 -34.7208 -34.4428 -34.4428 -34.4426 -34.4426 -34.4422 -34.4422 -34.4421 -34.4421 -34.4407 -34.4407 -34.4403 -34.4403 -34.4265 -34.4265 -34.4259 -34.4259 -34.4257 -34.4257 -34.4252 -34.4252 -34.4247 -34.4247 -34.4246 -34.4246 -34.4146 -34.4146 -34.4144 -34.4144 -34.4044 -34.4044 -34.4043 -34.4043 -34.1343 -34.1343 -34.1342 -34.1342 -34.1222 -34.1222 -34.1221 -34.1221 -34.1184 -34.1184 -34.1184 -34.1184 -34.1102 -34.1102 -34.1102 -34.1102 -0.0688 -0.0688 -0.0657 -0.0657 -0.0627 -0.0627 -0.0573 -0.0573 -0.0507 -0.0507 -0.0451 -0.0451 0.0095 0.0095 0.0128 0.0128 0.0282 0.0282 0.0326 0.0326 0.0341 0.0341 0.0365 0.0365 0.2403 0.2403 1.3964 1.3964 1.5231 1.5231 1.5849 1.5849 1.6057 1.6057 1.6346 1.6346 1.6506 1.6506 1.6607 1.6607 1.6997 1.6997 1.7373 1.7373 1.7804 1.7804 1.7955 1.7955 1.8073 1.8073 1.8229 1.8229 1.8613 1.8613 1.9048 1.9048 1.9170 1.9170 1.9535 1.9535 1.9880 1.9880 2.0760 2.0760 2.4463 2.4463 3.1715 3.1715 3.7528 3.7528 4.3570 4.3570 4.8433 4.8433 5.7705 5.7705 5.7951 5.7951 6.5475 6.5475 7.1731 7.1731 7.4325 7.4325 7.5215 7.5215 7.9080 7.9080 7.9886 7.9886 8.1925 8.1925 8.6571 8.6571 8.7097 8.7097 9.1375 9.1375 9.7639 9.7639 9.9563 9.9563 10.1332 10.1332 10.3502 10.3502 10.8821 10.8821 11.0414 11.0414 11.4339 11.4339 11.9665 11.9665 12.1434 12.1434 12.3123 12.3123 12.4768 12.4768 12.8009 12.8009 12.8772 12.8772 13.0743 13.0743 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2785 ( 18075 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4703 -67.4703 -67.4703 -67.4703 -67.4681 -67.4681 -67.4681 -67.4681 -34.7230 -34.7230 -34.7230 -34.7230 -34.7226 -34.7226 -34.7222 -34.7222 -34.7222 -34.7222 -34.7210 -34.7210 -34.4429 -34.4429 -34.4422 -34.4422 -34.4422 -34.4422 -34.4420 -34.4420 -34.4408 -34.4408 -34.4404 -34.4404 -34.4266 -34.4266 -34.4260 -34.4260 -34.4256 -34.4256 -34.4252 -34.4252 -34.4247 -34.4247 -34.4246 -34.4246 -34.4135 -34.4135 -34.4134 -34.4134 -34.4052 -34.4052 -34.4051 -34.4051 -34.1320 -34.1320 -34.1320 -34.1320 -34.1218 -34.1218 -34.1217 -34.1217 -34.1188 -34.1188 -34.1187 -34.1187 -34.1126 -34.1126 -34.1126 -34.1126 -0.0675 -0.0675 -0.0649 -0.0649 -0.0618 -0.0618 -0.0585 -0.0585 -0.0512 -0.0512 -0.0420 -0.0420 0.0076 0.0076 0.0112 0.0112 0.0241 0.0241 0.0263 0.0263 0.0317 0.0317 0.0352 0.0352 0.4177 0.4177 1.4641 1.4641 1.5324 1.5324 1.5660 1.5660 1.5908 1.5908 1.6234 1.6234 1.6577 1.6577 1.6687 1.6687 1.6971 1.6971 1.7093 1.7093 1.7648 1.7648 1.8079 1.8079 1.8112 1.8112 1.8268 1.8268 1.8529 1.8529 1.8894 1.8894 1.9204 1.9204 1.9604 1.9604 2.0002 2.0002 2.1907 2.1907 2.5775 2.5775 3.3487 3.3487 3.3888 3.3888 3.7659 3.7659 4.9447 4.9447 5.5615 5.5615 5.6138 5.6138 6.4703 6.4703 6.6754 6.6754 6.8626 6.8626 7.5190 7.5190 7.7719 7.7719 8.1584 8.1584 8.3664 8.3664 8.9876 8.9876 9.1647 9.1647 9.3964 9.3964 9.9684 9.9684 10.1508 10.1508 10.5069 10.5069 11.0214 11.0214 11.1671 11.1671 11.3880 11.3880 11.5898 11.5898 12.1069 12.1069 12.3613 12.3613 12.4145 12.4145 12.5080 12.5080 12.8303 12.8303 12.9715 12.9715 13.4678 13.4678 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 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-0.0663 -0.0584 -0.0584 -0.0545 -0.0545 -0.0505 -0.0505 -0.0413 -0.0413 0.0092 0.0092 0.0103 0.0103 0.0170 0.0170 0.0193 0.0193 0.0270 0.0270 0.0284 0.0284 0.9067 0.9067 1.4114 1.4114 1.5455 1.5455 1.5683 1.5683 1.5909 1.5909 1.6007 1.6007 1.6373 1.6373 1.6526 1.6526 1.7111 1.7111 1.7321 1.7321 1.7602 1.7602 1.7860 1.7860 1.7952 1.7952 1.8184 1.8184 1.8626 1.8626 1.8920 1.8920 1.9134 1.9134 1.9259 1.9259 2.0368 2.0368 2.3630 2.3630 2.6452 2.6452 3.0086 3.0086 3.3560 3.3560 3.5133 3.5133 4.7649 4.7649 5.2445 5.2445 5.4989 5.4989 5.6184 5.6184 6.4879 6.4879 6.8188 6.8188 6.9244 6.9244 7.5940 7.5940 8.1174 8.1174 8.5353 8.5353 9.3278 9.3278 9.6272 9.6272 9.9106 9.9106 10.8408 10.8408 11.0179 11.0179 11.1198 11.1198 11.5474 11.5474 11.7663 11.7663 11.9454 11.9454 12.0687 12.0687 12.2803 12.2803 12.5829 12.5829 12.7698 12.7698 13.0603 13.0603 13.1563 13.1563 13.2945 13.2945 13.5318 13.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18070 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.7819 -67.7819 -67.4706 -67.4706 -67.4706 -67.4706 -67.4678 -67.4678 -67.4678 -67.4678 -34.7231 -34.7231 -34.7230 -34.7230 -34.7227 -34.7227 -34.7221 -34.7221 -34.7221 -34.7221 -34.7208 -34.7208 -34.4428 -34.4428 -34.4426 -34.4426 -34.4422 -34.4422 -34.4420 -34.4420 -34.4407 -34.4407 -34.4403 -34.4403 -34.4263 -34.4263 -34.4259 -34.4259 -34.4257 -34.4257 -34.4253 -34.4253 -34.4247 -34.4247 -34.4246 -34.4246 -34.4145 -34.4145 -34.4145 -34.4145 -34.4043 -34.4043 -34.4043 -34.4043 -34.1342 -34.1342 -34.1342 -34.1342 -34.1221 -34.1221 -34.1221 -34.1221 -34.1184 -34.1184 -34.1184 -34.1184 -34.1102 -34.1102 -34.1102 -34.1102 -0.0655 -0.0655 -0.0649 -0.0649 -0.0632 -0.0632 -0.0631 -0.0631 -0.0450 -0.0450 -0.0442 -0.0442 0.0127 0.0127 0.0216 0.0216 0.0279 0.0279 0.0324 0.0324 0.0333 0.0333 0.0354 0.0354 0.6128 0.6128 0.9554 0.9554 1.4717 1.4717 1.5856 1.5856 1.5904 1.5904 1.6091 1.6091 1.6466 1.6466 1.6709 1.6709 1.6794 1.6794 1.7157 1.7157 1.7790 1.7790 1.7947 1.7947 1.8178 1.8178 1.8226 1.8226 1.8578 1.8578 1.8799 1.8799 1.8864 1.8864 1.9369 1.9369 1.9622 1.9622 1.9989 1.9989 2.3504 2.3504 3.0433 3.0433 4.2715 4.2715 4.3353 4.3353 5.8764 5.8764 6.2393 6.2393 6.3876 6.3876 6.5540 6.5540 6.6557 6.6557 6.6589 6.6589 6.7721 6.7721 7.2028 7.2028 7.6351 7.6351 7.8876 7.8876 9.0561 9.0561 9.2253 9.2253 9.7350 9.7350 9.7623 9.7623 9.8197 9.8197 9.9695 9.9695 10.8979 10.8979 11.1083 11.1083 11.2428 11.2428 11.6031 11.6031 11.6530 11.6530 11.9043 11.9043 11.9591 11.9591 12.0948 12.0948 12.2670 12.2670 12.5380 12.5380 12.8176 12.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2785 ( 18098 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4703 -67.4703 -67.4703 -67.4703 -67.4681 -67.4681 -67.4681 -67.4681 -34.7230 -34.7230 -34.7230 -34.7230 -34.7226 -34.7226 -34.7222 -34.7222 -34.7222 -34.7222 -34.7210 -34.7210 -34.4429 -34.4429 -34.4422 -34.4422 -34.4422 -34.4422 -34.4421 -34.4421 -34.4408 -34.4408 -34.4404 -34.4404 -34.4265 -34.4265 -34.4259 -34.4259 -34.4256 -34.4256 -34.4252 -34.4252 -34.4247 -34.4247 -34.4246 -34.4246 -34.4135 -34.4135 -34.4134 -34.4134 -34.4052 -34.4052 -34.4052 -34.4052 -34.1321 -34.1321 -34.1320 -34.1320 -34.1218 -34.1218 -34.1217 -34.1217 -34.1188 -34.1188 -34.1188 -34.1188 -34.1126 -34.1126 -34.1126 -34.1126 -0.0670 -0.0670 -0.0661 -0.0661 -0.0629 -0.0629 -0.0606 -0.0606 -0.0472 -0.0472 -0.0428 -0.0428 0.0103 0.0103 0.0187 0.0187 0.0237 0.0237 0.0252 0.0252 0.0302 0.0302 0.0355 0.0355 0.7813 0.7813 1.1068 1.1068 1.4983 1.4983 1.5726 1.5726 1.6038 1.6038 1.6077 1.6077 1.6432 1.6432 1.6754 1.6754 1.6927 1.6927 1.7133 1.7133 1.7561 1.7561 1.7775 1.7775 1.8073 1.8073 1.8146 1.8146 1.8562 1.8562 1.8687 1.8687 1.9111 1.9111 1.9466 1.9466 1.9888 1.9888 2.0021 2.0021 2.4669 2.4669 3.2466 3.2466 3.6452 3.6452 3.8075 3.8075 5.2084 5.2084 5.9477 5.9477 6.0712 6.0712 6.3838 6.3838 6.5819 6.5819 6.6788 6.6788 7.7254 7.7254 7.9130 7.9130 8.2455 8.2455 8.4063 8.4063 8.7306 8.7306 9.0177 9.0177 9.1659 9.1659 9.3535 9.3535 10.1521 10.1521 10.2212 10.2212 10.5056 10.5056 11.1556 11.1556 11.2664 11.2664 11.3780 11.3780 11.5160 11.5160 12.0141 12.0141 12.6058 12.6058 12.6931 12.6931 13.1861 13.1861 13.3998 13.3998 13.8505 13.8506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5570 ( 18084 PWs) bands (ev): -67.7821 -67.7821 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4696 -67.4696 -67.4696 -67.4696 -67.4688 -67.4688 -67.4688 -67.4688 -34.7228 -34.7228 -34.7227 -34.7227 -34.7225 -34.7225 -34.7224 -34.7224 -34.7221 -34.7221 -34.7215 -34.7215 -34.4428 -34.4428 -34.4425 -34.4425 -34.4417 -34.4417 -34.4415 -34.4415 -34.4412 -34.4412 -34.4409 -34.4409 -34.4265 -34.4265 -34.4263 -34.4263 -34.4251 -34.4251 -34.4250 -34.4250 -34.4249 -34.4249 -34.4247 -34.4247 -34.4107 -34.4107 -34.4107 -34.4107 -34.4076 -34.4076 -34.4075 -34.4075 -34.1262 -34.1262 -34.1262 -34.1262 -34.1209 -34.1209 -34.1208 -34.1208 -34.1197 -34.1197 -34.1197 -34.1197 -34.1188 -34.1188 -34.1188 -34.1188 -0.0680 -0.0680 -0.0655 -0.0655 -0.0612 -0.0612 -0.0555 -0.0555 -0.0523 -0.0523 -0.0454 -0.0454 0.0115 0.0115 0.0147 0.0147 0.0181 0.0181 0.0206 0.0206 0.0240 0.0240 0.0271 0.0271 1.2004 1.2004 1.4206 1.4206 1.4938 1.4938 1.5457 1.5457 1.5860 1.5860 1.6121 1.6121 1.6461 1.6461 1.6618 1.6618 1.7046 1.7046 1.7219 1.7219 1.7331 1.7331 1.7845 1.7845 1.8145 1.8145 1.8196 1.8196 1.8310 1.8310 1.8510 1.8510 1.9157 1.9157 1.9448 1.9448 2.1013 2.1013 2.1872 2.1872 2.6267 2.6267 2.8674 2.8674 2.9021 2.9021 3.4530 3.4530 4.5332 4.5332 5.1938 5.1938 6.3477 6.3477 6.4533 6.4533 6.8151 6.8151 6.8866 6.8866 7.5854 7.5854 7.9200 7.9200 8.0752 8.0752 8.3584 8.3584 8.6714 8.6714 9.1494 9.1494 9.3634 9.3634 9.8450 9.8450 10.0563 10.0563 10.5927 10.5927 11.1699 11.1699 11.7148 11.7148 11.8111 11.8111 11.9784 11.9784 12.0876 12.0876 12.5799 12.5799 12.6169 12.6169 12.7028 12.7028 12.9997 12.9997 13.0409 13.0409 13.4352 13.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 18097 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.7819 -67.7819 -67.4706 -67.4706 -67.4706 -67.4706 -67.4678 -67.4678 -67.4678 -67.4678 -34.7231 -34.7231 -34.7231 -34.7231 -34.7228 -34.7228 -34.7222 -34.7222 -34.7221 -34.7221 -34.7208 -34.7208 -34.4428 -34.4428 -34.4426 -34.4426 -34.4422 -34.4422 -34.4420 -34.4420 -34.4407 -34.4407 -34.4403 -34.4403 -34.4264 -34.4264 -34.4259 -34.4259 -34.4257 -34.4257 -34.4253 -34.4253 -34.4247 -34.4247 -34.4246 -34.4246 -34.4146 -34.4146 -34.4145 -34.4145 -34.4044 -34.4044 -34.4043 -34.4043 -34.1342 -34.1342 -34.1342 -34.1342 -34.1221 -34.1221 -34.1221 -34.1221 -34.1184 -34.1184 -34.1184 -34.1184 -34.1102 -34.1102 -34.1102 -34.1102 -0.0676 -0.0676 -0.0658 -0.0658 -0.0645 -0.0645 -0.0603 -0.0603 -0.0459 -0.0459 -0.0428 -0.0428 0.0144 0.0144 0.0184 0.0184 0.0295 0.0295 0.0330 0.0330 0.0335 0.0335 0.0348 0.0348 0.5611 0.5611 1.1199 1.1199 1.4128 1.4128 1.5843 1.5843 1.5910 1.5910 1.6126 1.6126 1.6465 1.6465 1.6685 1.6685 1.7069 1.7069 1.7194 1.7194 1.7636 1.7636 1.7923 1.7923 1.8147 1.8147 1.8207 1.8207 1.8505 1.8505 1.8824 1.8824 1.8962 1.8962 1.9395 1.9395 1.9667 1.9667 1.9883 1.9883 2.0575 2.0575 3.6762 3.6762 3.8998 3.8998 4.3423 4.3423 5.5575 5.5575 6.0687 6.0687 6.1783 6.1783 6.5013 6.5013 6.6898 6.6898 7.0209 7.0209 7.1594 7.1594 7.5424 7.5424 8.0122 8.0122 8.0556 8.0556 8.1860 8.1860 8.7419 8.7419 9.6597 9.6597 9.8643 9.8643 10.0104 10.0104 10.2061 10.2061 10.5571 10.5571 10.6578 10.6578 11.1475 11.1475 11.3488 11.3488 11.5818 11.5818 12.1660 12.1660 12.3913 12.3913 12.8429 12.8429 12.8803 12.8803 13.3375 13.3375 13.4975 13.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330 0.2785 ( 18116 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4703 -67.4703 -67.4703 -67.4703 -67.4681 -67.4681 -67.4681 -67.4681 -34.7230 -34.7230 -34.7230 -34.7230 -34.7226 -34.7226 -34.7223 -34.7223 -34.7222 -34.7222 -34.7210 -34.7210 -34.4429 -34.4429 -34.4422 -34.4422 -34.4422 -34.4422 -34.4421 -34.4421 -34.4408 -34.4408 -34.4404 -34.4404 -34.4265 -34.4265 -34.4259 -34.4259 -34.4256 -34.4256 -34.4253 -34.4253 -34.4247 -34.4247 -34.4246 -34.4246 -34.4135 -34.4135 -34.4134 -34.4134 -34.4052 -34.4052 -34.4052 -34.4052 -34.1321 -34.1321 -34.1320 -34.1320 -34.1218 -34.1218 -34.1218 -34.1218 -34.1188 -34.1188 -34.1188 -34.1188 -34.1126 -34.1126 -34.1126 -34.1126 -0.0694 -0.0694 -0.0664 -0.0664 -0.0646 -0.0646 -0.0581 -0.0581 -0.0462 -0.0462 -0.0430 -0.0430 0.0114 0.0114 0.0151 0.0151 0.0253 0.0253 0.0265 0.0265 0.0307 0.0307 0.0348 0.0348 0.7331 0.7331 1.2476 1.2476 1.4615 1.4615 1.5672 1.5672 1.6031 1.6031 1.6206 1.6206 1.6454 1.6454 1.6760 1.6760 1.6961 1.6961 1.7221 1.7221 1.7540 1.7540 1.7824 1.7824 1.8041 1.8041 1.8148 1.8148 1.8520 1.8520 1.8766 1.8766 1.9074 1.9074 1.9516 1.9516 1.9920 1.9920 2.0053 2.0053 2.1789 2.1789 3.6081 3.6081 3.7241 3.7241 3.7828 3.7828 5.0476 5.0476 5.3297 5.3297 6.0819 6.0819 6.4714 6.4714 6.9386 6.9386 7.4509 7.4509 7.5692 7.5692 7.6367 7.6367 8.1192 8.1192 8.3748 8.3748 8.5147 8.5147 8.7376 8.7376 9.4371 9.4371 9.8141 9.8141 10.0268 10.0268 10.2510 10.2510 10.4062 10.4062 10.6939 10.6939 11.1125 11.1125 11.6068 11.6068 11.7217 11.7217 11.9393 11.9393 12.4308 12.4308 12.8902 12.8902 13.4328 13.4328 13.5205 13.5205 13.5935 13.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5570 ( 18111 PWs) bands (ev): -67.7821 -67.7821 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4696 -67.4696 -67.4696 -67.4696 -67.4688 -67.4688 -67.4688 -67.4688 -34.7228 -34.7228 -34.7227 -34.7227 -34.7225 -34.7225 -34.7224 -34.7224 -34.7221 -34.7221 -34.7215 -34.7215 -34.4428 -34.4428 -34.4425 -34.4425 -34.4417 -34.4417 -34.4415 -34.4415 -34.4412 -34.4412 -34.4408 -34.4408 -34.4265 -34.4265 -34.4263 -34.4263 -34.4251 -34.4251 -34.4251 -34.4251 -34.4249 -34.4249 -34.4247 -34.4247 -34.4108 -34.4108 -34.4107 -34.4107 -34.4076 -34.4076 -34.4075 -34.4075 -34.1262 -34.1262 -34.1262 -34.1262 -34.1209 -34.1209 -34.1208 -34.1208 -34.1197 -34.1197 -34.1197 -34.1197 -34.1188 -34.1188 -34.1188 -34.1188 -0.0701 -0.0701 -0.0673 -0.0673 -0.0606 -0.0606 -0.0532 -0.0532 -0.0519 -0.0519 -0.0455 -0.0455 0.0120 0.0120 0.0135 0.0135 0.0182 0.0182 0.0206 0.0206 0.0248 0.0248 0.0270 0.0270 1.1693 1.1693 1.4605 1.4605 1.4964 1.4964 1.5474 1.5474 1.5679 1.5679 1.6150 1.6150 1.6514 1.6514 1.6662 1.6662 1.7026 1.7026 1.7228 1.7228 1.7455 1.7455 1.7923 1.7923 1.8051 1.8051 1.8224 1.8224 1.8502 1.8502 1.8905 1.8905 1.8983 1.8983 1.9129 1.9129 2.0830 2.0830 2.2932 2.2932 2.5811 2.5811 2.6327 2.6327 3.0309 3.0309 3.3454 3.3454 5.1332 5.1332 5.2281 5.2281 5.9007 5.9007 5.9876 5.9876 6.5272 6.5272 7.2514 7.2514 7.4487 7.4487 8.0804 8.0804 8.2140 8.2140 8.7761 8.7761 8.8928 8.8928 9.3286 9.3286 9.6184 9.6184 9.8707 9.8707 10.1224 10.1224 10.2783 10.2783 10.7510 10.7510 10.8467 10.8467 11.1135 11.1135 11.5487 11.5487 11.7957 11.7957 12.8883 12.8883 13.0776 13.0776 13.2332 13.2332 13.8757 13.8757 14.0212 14.0212 14.0705 14.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2785 ( 18116 PWs) bands (ev): -67.7822 -67.7822 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4703 -67.4703 -67.4703 -67.4703 -67.4681 -67.4681 -67.4681 -67.4681 -34.7230 -34.7230 -34.7230 -34.7230 -34.7226 -34.7226 -34.7223 -34.7223 -34.7222 -34.7222 -34.7210 -34.7210 -34.4429 -34.4429 -34.4422 -34.4422 -34.4422 -34.4422 -34.4421 -34.4421 -34.4408 -34.4408 -34.4404 -34.4404 -34.4265 -34.4265 -34.4259 -34.4259 -34.4256 -34.4256 -34.4253 -34.4253 -34.4247 -34.4247 -34.4246 -34.4246 -34.4135 -34.4135 -34.4134 -34.4134 -34.4052 -34.4052 -34.4052 -34.4052 -34.1321 -34.1321 -34.1320 -34.1320 -34.1218 -34.1218 -34.1218 -34.1218 -34.1188 -34.1188 -34.1188 -34.1188 -34.1126 -34.1126 -34.1126 -34.1126 -0.0694 -0.0694 -0.0664 -0.0664 -0.0646 -0.0646 -0.0581 -0.0581 -0.0462 -0.0462 -0.0430 -0.0430 0.0114 0.0114 0.0151 0.0151 0.0253 0.0253 0.0265 0.0265 0.0307 0.0307 0.0348 0.0348 0.7331 0.7331 1.2476 1.2476 1.4615 1.4615 1.5672 1.5672 1.6031 1.6031 1.6206 1.6206 1.6454 1.6454 1.6760 1.6760 1.6961 1.6961 1.7221 1.7221 1.7540 1.7540 1.7824 1.7824 1.8041 1.8041 1.8148 1.8148 1.8520 1.8520 1.8766 1.8766 1.9074 1.9074 1.9516 1.9516 1.9920 1.9920 2.0053 2.0053 2.1789 2.1789 3.6081 3.6081 3.7241 3.7241 3.7828 3.7828 5.0476 5.0476 5.3297 5.3297 6.0819 6.0819 6.4714 6.4714 6.9386 6.9386 7.4509 7.4509 7.5692 7.5692 7.6367 7.6367 8.1192 8.1192 8.3748 8.3748 8.5147 8.5147 8.7376 8.7376 9.4371 9.4371 9.8141 9.8141 10.0268 10.0268 10.2510 10.2510 10.4062 10.4062 10.6939 10.6939 11.1125 11.1125 11.6068 11.6068 11.7217 11.7217 11.9393 11.9393 12.4309 12.4309 12.8902 12.8902 13.4328 13.4328 13.5205 13.5205 13.5935 13.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.5570 ( 18111 PWs) bands (ev): -67.7821 -67.7821 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7820 -67.7819 -67.7819 -67.7819 -67.7819 -67.4696 -67.4696 -67.4696 -67.4696 -67.4688 -67.4688 -67.4688 -67.4688 -34.7228 -34.7228 -34.7227 -34.7227 -34.7225 -34.7225 -34.7224 -34.7224 -34.7221 -34.7221 -34.7215 -34.7215 -34.4428 -34.4428 -34.4425 -34.4425 -34.4417 -34.4417 -34.4415 -34.4415 -34.4412 -34.4412 -34.4408 -34.4408 -34.4265 -34.4265 -34.4263 -34.4263 -34.4251 -34.4251 -34.4251 -34.4251 -34.4249 -34.4249 -34.4247 -34.4247 -34.4108 -34.4108 -34.4107 -34.4107 -34.4076 -34.4076 -34.4075 -34.4075 -34.1262 -34.1262 -34.1262 -34.1262 -34.1209 -34.1209 -34.1208 -34.1208 -34.1197 -34.1197 -34.1197 -34.1197 -34.1188 -34.1188 -34.1188 -34.1188 -0.0701 -0.0701 -0.0673 -0.0673 -0.0606 -0.0606 -0.0532 -0.0532 -0.0519 -0.0519 -0.0455 -0.0455 0.0120 0.0120 0.0135 0.0135 0.0182 0.0182 0.0206 0.0206 0.0248 0.0248 0.0270 0.0270 1.1693 1.1693 1.4605 1.4605 1.4964 1.4964 1.5474 1.5474 1.5679 1.5679 1.6150 1.6150 1.6514 1.6514 1.6662 1.6662 1.7026 1.7026 1.7228 1.7228 1.7455 1.7455 1.7923 1.7923 1.8051 1.8051 1.8224 1.8224 1.8502 1.8502 1.8905 1.8905 1.8983 1.8983 1.9129 1.9129 2.0830 2.0830 2.2932 2.2932 2.5811 2.5811 2.6327 2.6327 3.0309 3.0309 3.3454 3.3454 5.1332 5.1332 5.2281 5.2281 5.9007 5.9007 5.9876 5.9876 6.5272 6.5272 7.2514 7.2514 7.4487 7.4487 8.0804 8.0804 8.2140 8.2140 8.7761 8.7761 8.8928 8.8928 9.3286 9.3286 9.6184 9.6184 9.8707 9.8707 10.1224 10.1224 10.2783 10.2783 10.7510 10.7510 10.8467 10.8467 11.1135 11.1135 11.5487 11.5487 11.7957 11.7957 12.8883 12.8883 13.0776 13.0776 13.2332 13.2332 13.8757 13.8757 14.0212 14.0212 14.0705 14.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5998 ev ! total energy = -1865.47466390 Ry Harris-Foulkes estimate = -1865.47466390 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1108.90946655 Ry hartree contribution = 604.99055304 Ry xc contribution = -367.56209134 Ry ewald contribution = -993.99362222 Ry smearing contrib. (-TS) = -0.00003683 Ry convergence has been achieved in 12 iterations Writing output data file Mg5Hg3.save init_run : 5.81s CPU 5.97s WALL ( 1 calls) electrons : 288.87s CPU 292.09s WALL ( 1 calls) Called by init_run: wfcinit : 5.18s CPU 5.25s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 256.07s CPU 257.86s WALL ( 13 calls) sum_band : 30.80s CPU 31.66s WALL ( 13 calls) v_of_rho : 0.28s CPU 0.26s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.25s CPU 0.24s WALL ( 13 calls) newd : 1.50s CPU 2.07s WALL ( 13 calls) mix_rho : 0.15s CPU 0.17s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.29s WALL ( 378 calls) cegterg : 250.32s CPU 252.04s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.80s WALL ( 182 calls) addusdens : 0.88s CPU 1.46s WALL ( 13 calls) Called by *egterg: h_psi : 137.96s CPU 139.54s WALL ( 920 calls) s_psi : 11.54s CPU 11.52s WALL ( 920 calls) g_psi : 0.28s CPU 0.21s WALL ( 724 calls) cdiaghg : 72.10s CPU 72.31s WALL ( 892 calls) cegterg:over : 12.94s CPU 12.97s WALL ( 724 calls) cegterg:upda : 9.69s CPU 9.75s WALL ( 724 calls) cegterg:last : 3.47s CPU 3.49s WALL ( 182 calls) cdiaghg:chol : 3.40s CPU 3.47s WALL ( 892 calls) cdiaghg:inve : 2.88s CPU 2.83s WALL ( 892 calls) cdiaghg:para : 5.73s CPU 5.80s WALL ( 1784 calls) Called by h_psi: h_psi:vloc : 116.38s CPU 117.87s WALL ( 920 calls) h_psi:vnl : 21.08s CPU 21.13s WALL ( 920 calls) add_vuspsi : 10.17s CPU 10.14s WALL ( 920 calls) General routines calbec : 14.69s CPU 14.79s WALL ( 1102 calls) fft : 0.69s CPU 0.69s WALL ( 397 calls) ffts : 0.08s CPU 0.06s WALL ( 104 calls) fftw : 129.93s CPU 131.68s WALL ( 486752 calls) interpolate : 0.22s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 79.87s CPU 81.57s WALL ( 487253 calls) PWSCF : 5m 6.58s CPU 5m13.35s WALL This run was terminated on: 22:59:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=