Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:48:35 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 264 127 33 19072 6341 867 Max 265 128 34 19075 6388 874 Sum 9525 4581 1209 686633 229079 31343 bravais-lattice index = 14 lattice parameter (alat) = 16.9660 a.u. unit-cell volume = 4793.2513 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 212.00 number of Kohn-Sham states= 254 kinetic-energy cutoff = 50.0000 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)= 16.965960 celldm(2)= 1.000000 celldm(3)= 0.981510 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.981510 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.018838 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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) Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4907552 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4907552 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4907552 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4907552 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4907552 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4907552 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4907552 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4907552 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3396126), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3396126), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3396126), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 686633 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 229079 G-vectors FFT dimensions: ( 80, 80, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.14 Mb ( 1584, 254) NL pseudopotentials 6.14 Mb ( 792, 508) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.15 Mb ( 19075) G-vector shells 0.07 Mb ( 8678) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.56 Mb ( 1584, 1016) Each subspace H/S matrix 0.98 Mb ( 254, 254) Each matrix 3.94 Mb ( 508, 2, 254) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 211.98369, renormalised to 212.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 2.8 total cpu time spent up to now is 53.6 secs total energy = -1489.83709548 Ry Harris-Foulkes estimate = -1490.45967153 Ry estimated scf accuracy < 0.81680920 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 6.0 total cpu time spent up to now is 84.7 secs total energy = -1490.02581074 Ry Harris-Foulkes estimate = -1490.39253487 Ry estimated scf accuracy < 0.69705470 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 4.5 total cpu time spent up to now is 112.2 secs total energy = -1489.90988226 Ry Harris-Foulkes estimate = -1490.40711497 Ry estimated scf accuracy < 27.70417262 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 134.2 secs total energy = -1490.19273767 Ry Harris-Foulkes estimate = -1490.20732870 Ry estimated scf accuracy < 0.27895459 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 153.1 secs total energy = -1490.19992569 Ry Harris-Foulkes estimate = -1490.20093676 Ry estimated scf accuracy < 0.00395498 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 9.7 total cpu time spent up to now is 189.2 secs total energy = -1490.20092778 Ry Harris-Foulkes estimate = -1490.20108576 Ry estimated scf accuracy < 0.00052528 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.3 total cpu time spent up to now is 211.6 secs total energy = -1490.20099806 Ry Harris-Foulkes estimate = -1490.20101078 Ry estimated scf accuracy < 0.00002989 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 4.0 total cpu time spent up to now is 239.0 secs total energy = -1490.20100920 Ry Harris-Foulkes estimate = -1490.20101189 Ry estimated scf accuracy < 0.00003034 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 257.9 secs total energy = -1490.20101048 Ry Harris-Foulkes estimate = -1490.20101064 Ry estimated scf accuracy < 0.00001005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 276.8 secs total energy = -1490.20101067 Ry Harris-Foulkes estimate = -1490.20101068 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 5.0 total cpu time spent up to now is 305.3 secs total energy = -1490.20101072 Ry Harris-Foulkes estimate = -1490.20101073 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 326.6 secs total energy = -1490.20101072 Ry Harris-Foulkes estimate = -1490.20101072 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-12, avg # of iterations = 3.2 total cpu time spent up to now is 347.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28589 PWs) bands (ev): -9.8427 -9.8427 -9.7995 -9.7995 -9.5397 -9.5397 -9.5276 -9.5276 -8.9461 -8.9461 -8.8881 -8.8881 -8.8648 -8.8648 -8.8577 -8.8577 -8.8533 -8.8533 -8.8382 -8.8382 -8.8018 -8.8018 -8.7976 -8.7976 -6.5413 -6.5413 -6.5400 -6.5400 -6.5361 -6.5361 -6.5337 -6.5337 -6.5328 -6.5328 -6.5299 -6.5299 -6.5276 -6.5276 -6.5269 -6.5269 -6.5237 -6.5237 -6.5236 -6.5236 -6.5235 -6.5235 -6.5079 -6.5079 -6.5040 -6.5040 -6.5008 -6.5008 -6.4812 -6.4812 -6.4734 -6.4734 -4.3936 -4.3936 -4.3830 -4.3830 -4.3824 -4.3824 -4.3794 -4.3794 -4.3782 -4.3782 -4.3694 -4.3694 -4.3644 -4.3644 -4.3634 -4.3634 -4.3528 -4.3528 -4.3483 -4.3483 -4.3466 -4.3466 -4.3395 -4.3395 -4.3367 -4.3367 -4.3351 -4.3351 -4.3345 -4.3345 -4.3245 -4.3245 -4.3168 -4.3168 -4.3140 -4.3140 -4.3117 -4.3117 -4.3082 -4.3082 -4.3076 -4.3076 -4.3004 -4.3004 -4.2886 -4.2886 -4.2782 -4.2782 -2.7040 -2.7040 -2.6994 -2.6994 -2.3081 -2.3081 -2.2960 -2.2960 -1.3278 -1.3278 -1.2881 -1.2881 -0.8697 -0.8697 -0.7367 -0.7367 -0.7060 -0.7060 -0.4680 -0.4680 -0.4093 -0.4093 -0.2010 -0.2010 -0.1680 -0.1680 -0.1571 -0.1571 0.1017 0.1017 0.2581 0.2581 0.4187 0.4187 0.4953 0.4953 0.5228 0.5228 0.5348 0.5348 1.7321 1.7321 1.9250 1.9250 1.9853 1.9853 1.9974 1.9974 2.0891 2.0891 2.1328 2.1328 2.2266 2.2266 2.3426 2.3426 2.3904 2.3904 2.4438 2.4438 2.4911 2.4911 2.8621 2.8621 2.9650 2.9650 2.9857 2.9857 3.1425 3.1425 3.1767 3.1767 3.2109 3.2109 3.2240 3.2240 3.2919 3.2919 3.3110 3.3110 3.3459 3.3459 3.4120 3.4120 3.4720 3.4720 3.4809 3.4809 3.5634 3.5634 3.6010 3.6010 3.6542 3.6542 3.7309 3.7309 3.8691 3.8691 4.0018 4.0018 4.0717 4.0717 4.0981 4.0981 4.4449 4.4449 4.5480 4.5480 6.3199 6.3199 6.6376 6.6376 6.7970 6.7970 7.0843 7.0843 7.2324 7.2324 8.0198 8.0198 8.1372 8.1372 8.2762 8.2762 8.4599 8.4599 8.5169 8.5169 8.5174 8.5174 8.9774 8.9774 9.0047 9.0047 9.4645 9.4645 9.4785 9.4785 9.4830 9.4830 9.5342 9.5342 9.6107 9.6107 9.6615 9.6615 10.1181 10.1181 10.1414 10.1414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3396 ( 28586 PWs) bands (ev): -9.7845 -9.7845 -9.7520 -9.7520 -9.6045 -9.6045 -9.5871 -9.5871 -8.9293 -8.9293 -8.8997 -8.8997 -8.8582 -8.8582 -8.8449 -8.8449 -8.8429 -8.8429 -8.8405 -8.8405 -8.8147 -8.8147 -8.8128 -8.8128 -6.5408 -6.5408 -6.5398 -6.5398 -6.5351 -6.5351 -6.5336 -6.5336 -6.5314 -6.5314 -6.5294 -6.5294 -6.5257 -6.5257 -6.5242 -6.5242 -6.5214 -6.5214 -6.5203 -6.5203 -6.5123 -6.5123 -6.5112 -6.5112 -6.5031 -6.5031 -6.5014 -6.5014 -6.4932 -6.4932 -6.4840 -6.4840 -4.3876 -4.3876 -4.3821 -4.3821 -4.3821 -4.3821 -4.3814 -4.3814 -4.3720 -4.3720 -4.3689 -4.3689 -4.3607 -4.3607 -4.3539 -4.3539 -4.3519 -4.3519 -4.3453 -4.3453 -4.3434 -4.3434 -4.3418 -4.3418 -4.3351 -4.3351 -4.3316 -4.3316 -4.3292 -4.3292 -4.3252 -4.3252 -4.3215 -4.3215 -4.3177 -4.3177 -4.3138 -4.3138 -4.3099 -4.3099 -4.3088 -4.3088 -4.3058 -4.3058 -4.2949 -4.2949 -4.2940 -4.2940 -2.6697 -2.6697 -2.6674 -2.6674 -2.3051 -2.3051 -2.2990 -2.2990 -1.2517 -1.2517 -1.2341 -1.2341 -0.8324 -0.8324 -0.7732 -0.7732 -0.6340 -0.6340 -0.5055 -0.5055 -0.2394 -0.2394 -0.1350 -0.1350 -0.0339 -0.0339 0.0057 0.0057 0.1020 0.1020 0.1834 0.1834 0.2274 0.2274 0.3147 0.3147 0.3443 0.3443 0.3456 0.3456 1.4799 1.4799 1.4981 1.4981 1.8610 1.8610 1.9593 1.9593 2.0021 2.0021 2.0406 2.0406 2.2878 2.2878 2.5950 2.5950 2.7726 2.7726 2.8503 2.8503 2.9030 2.9030 2.9178 2.9178 2.9204 2.9204 2.9552 2.9552 3.0267 3.0267 3.0983 3.0983 3.1651 3.1651 3.2132 3.2132 3.2586 3.2586 3.2922 3.2922 3.3167 3.3167 3.4231 3.4231 3.5282 3.5282 3.5601 3.5601 3.5829 3.5829 3.6207 3.6207 3.6216 3.6216 3.7262 3.7262 3.8601 3.8601 3.9335 3.9335 3.9668 3.9668 3.9672 3.9672 3.9935 3.9935 4.1821 4.1821 6.8961 6.8961 7.0797 7.0797 7.3193 7.3193 7.4279 7.4279 7.8519 7.8519 7.9525 7.9525 8.1392 8.1392 8.4021 8.4021 8.4855 8.4855 8.6297 8.6297 8.6677 8.6677 8.8481 8.8481 8.8681 8.8681 9.1364 9.1364 9.1948 9.1948 9.3229 9.3229 9.5380 9.5380 9.5572 9.5572 9.9011 9.9011 9.9846 9.9846 10.0294 10.0294 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 28622 PWs) bands (ev): -9.8309 -9.8309 -9.8092 -9.8092 -9.5366 -9.5366 -9.5306 -9.5306 -8.9361 -8.9361 -8.9041 -8.9041 -8.8723 -8.8723 -8.8530 -8.8530 -8.8425 -8.8425 -8.8401 -8.8401 -8.8030 -8.8030 -8.8008 -8.8008 -6.5394 -6.5394 -6.5391 -6.5391 -6.5375 -6.5375 -6.5339 -6.5339 -6.5299 -6.5299 -6.5294 -6.5294 -6.5279 -6.5279 -6.5259 -6.5259 -6.5243 -6.5243 -6.5225 -6.5225 -6.5170 -6.5170 -6.5103 -6.5103 -6.5069 -6.5069 -6.5024 -6.5024 -6.4829 -6.4829 -6.4768 -6.4768 -4.3889 -4.3889 -4.3829 -4.3829 -4.3822 -4.3822 -4.3794 -4.3794 -4.3734 -4.3734 -4.3700 -4.3700 -4.3657 -4.3657 -4.3583 -4.3583 -4.3503 -4.3503 -4.3474 -4.3474 -4.3457 -4.3457 -4.3414 -4.3414 -4.3353 -4.3353 -4.3342 -4.3342 -4.3330 -4.3330 -4.3268 -4.3268 -4.3228 -4.3228 -4.3204 -4.3204 -4.3128 -4.3128 -4.3081 -4.3081 -4.3054 -4.3054 -4.3013 -4.3013 -4.2901 -4.2901 -4.2816 -4.2816 -2.7032 -2.7032 -2.7009 -2.7009 -2.3044 -2.3044 -2.2985 -2.2985 -1.3225 -1.3225 -1.3033 -1.3033 -0.8379 -0.8379 -0.7848 -0.7848 -0.6636 -0.6636 -0.5257 -0.5257 -0.2824 -0.2824 -0.2697 -0.2697 -0.2210 -0.2210 -0.0445 -0.0445 -0.0023 -0.0023 0.1108 0.1108 0.3151 0.3151 0.4950 0.4950 0.6088 0.6088 0.8205 0.8205 1.7439 1.7439 1.9269 1.9269 1.9368 1.9368 2.0240 2.0240 2.0319 2.0319 2.1202 2.1202 2.3451 2.3451 2.4293 2.4293 2.4769 2.4769 2.5497 2.5497 2.7141 2.7141 2.8774 2.8774 2.9304 2.9304 2.9626 2.9626 3.0229 3.0229 3.0785 3.0785 3.1067 3.1067 3.1691 3.1691 3.2358 3.2358 3.2870 3.2870 3.3500 3.3500 3.3872 3.3872 3.4213 3.4213 3.5264 3.5264 3.5755 3.5755 3.6287 3.6287 3.6377 3.6377 3.6610 3.6610 3.8532 3.8532 3.8801 3.8801 3.9194 3.9194 4.1260 4.1260 4.3007 4.3007 4.3489 4.3489 6.4200 6.4200 6.6428 6.6428 7.1376 7.1376 7.2952 7.2952 7.4747 7.4747 7.8038 7.8038 8.0858 8.0858 8.3615 8.3615 8.4398 8.4398 8.5953 8.5953 8.6960 8.6960 8.8728 8.8728 9.1238 9.1238 9.2605 9.2605 9.4234 9.4234 9.4760 9.4760 9.6395 9.6395 9.6907 9.6907 9.9415 9.9415 10.0666 10.0666 10.2165 10.2165 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 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-4.3079 -4.3018 -4.3018 -4.2984 -4.2984 -4.2930 -4.2930 -2.6696 -2.6696 -2.6680 -2.6680 -2.3034 -2.3034 -2.2996 -2.2996 -1.2508 -1.2508 -1.2420 -1.2420 -0.8284 -0.8284 -0.8026 -0.8026 -0.5836 -0.5836 -0.5103 -0.5103 -0.2328 -0.2328 -0.1871 -0.1871 -0.1380 -0.1380 -0.0361 -0.0361 0.0584 0.0584 0.1009 0.1009 0.2661 0.2661 0.3330 0.3330 0.5256 0.5256 0.6052 0.6052 1.4516 1.4516 1.4598 1.4598 1.8955 1.8955 2.0302 2.0302 2.1397 2.1397 2.2134 2.2134 2.3938 2.3938 2.4504 2.4504 2.5288 2.5288 2.6927 2.6927 2.7218 2.7218 2.8249 2.8249 2.8848 2.8848 3.0018 3.0018 3.0525 3.0525 3.0649 3.0649 3.1266 3.1266 3.1716 3.1716 3.2059 3.2059 3.2764 3.2764 3.2877 3.2877 3.3611 3.3611 3.4176 3.4176 3.4650 3.4650 3.5171 3.5171 3.5657 3.5657 3.7061 3.7061 3.7590 3.7590 3.9087 3.9087 3.9577 3.9577 3.9978 3.9978 4.1110 4.1110 4.1610 4.1610 4.2504 4.2504 6.9775 6.9775 7.1016 7.1016 7.4706 7.4706 7.5396 7.5396 7.7692 7.7692 7.9421 7.9421 8.0854 8.0854 8.2915 8.2915 8.4147 8.4147 8.5081 8.5081 8.8134 8.8134 8.8955 8.8955 9.1085 9.1085 9.1380 9.1380 9.2506 9.2506 9.4219 9.4219 9.5505 9.5505 9.6724 9.6724 9.7714 9.7714 9.8943 9.8943 10.0630 10.0630 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 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-0.3064 -0.1961 -0.1961 -0.0666 -0.0666 -0.0086 -0.0086 0.0565 0.0565 0.4606 0.4606 0.5966 0.5966 0.6372 0.6372 0.7746 0.7746 1.6018 1.6018 1.8187 1.8187 1.9934 1.9934 2.0266 2.0266 2.1839 2.1839 2.2476 2.2476 2.3390 2.3390 2.4438 2.4438 2.4535 2.4535 2.4920 2.4920 2.7417 2.7417 2.8306 2.8306 2.8626 2.8626 3.0159 3.0159 3.0437 3.0437 3.0941 3.0941 3.1964 3.1964 3.2116 3.2116 3.2733 3.2733 3.3095 3.3095 3.3431 3.3431 3.4194 3.4194 3.4431 3.4431 3.4807 3.4807 3.5166 3.5166 3.5845 3.5845 3.6942 3.6942 3.7247 3.7247 3.7541 3.7541 3.7978 3.7978 3.8951 3.8951 3.9976 3.9976 4.0223 4.0223 4.2520 4.2520 6.4757 6.4757 6.6060 6.6060 7.3746 7.3746 7.5090 7.5090 7.6695 7.6695 7.8674 7.8674 7.9347 7.9347 8.1681 8.1681 8.4230 8.4230 8.5687 8.5687 8.7417 8.7417 8.8710 8.8710 9.0607 9.0607 9.3130 9.3130 9.4852 9.4852 9.5607 9.5607 9.7335 9.7335 9.8247 9.8247 9.9686 9.9686 10.0712 10.0712 10.3259 10.3259 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3396 ( 28639 PWs) bands (ev): -9.7701 -9.7701 -9.7619 -9.7619 -9.5974 -9.5974 -9.5930 -9.5930 -8.9119 -8.9119 -8.8933 -8.8933 -8.8820 -8.8820 -8.8623 -8.8623 -8.8472 -8.8472 -8.8453 -8.8453 -8.8059 -8.8059 -8.8046 -8.8046 -6.5398 -6.5398 -6.5390 -6.5390 -6.5382 -6.5382 -6.5352 -6.5352 -6.5281 -6.5281 -6.5269 -6.5269 -6.5242 -6.5242 -6.5230 -6.5230 -6.5207 -6.5207 -6.5191 -6.5191 -6.5143 -6.5143 -6.5111 -6.5111 -6.5070 -6.5070 -6.4986 -6.4986 -6.4938 -6.4938 -6.4876 -6.4876 -4.3854 -4.3854 -4.3819 -4.3819 -4.3808 -4.3808 -4.3797 -4.3797 -4.3706 -4.3706 -4.3656 -4.3656 -4.3615 -4.3615 -4.3579 -4.3579 -4.3495 -4.3495 -4.3438 -4.3438 -4.3399 -4.3399 -4.3374 -4.3374 -4.3360 -4.3360 -4.3350 -4.3350 -4.3313 -4.3313 -4.3280 -4.3280 -4.3236 -4.3236 -4.3203 -4.3203 -4.3129 -4.3129 -4.3119 -4.3119 -4.3067 -4.3067 -4.3047 -4.3047 -4.3016 -4.3016 -4.2934 -4.2934 -2.6696 -2.6696 -2.6686 -2.6686 -2.3020 -2.3020 -2.2997 -2.2997 -1.2538 -1.2538 -1.2493 -1.2493 -0.8334 -0.8334 -0.8215 -0.8215 -0.5456 -0.5456 -0.5013 -0.5013 -0.2711 -0.2711 -0.2550 -0.2550 -0.1763 -0.1763 -0.1008 -0.1008 0.0694 0.0694 0.0850 0.0850 0.3605 0.3605 0.3915 0.3915 0.7611 0.7611 0.8133 0.8133 1.4355 1.4355 1.4522 1.4522 1.7714 1.7714 2.0485 2.0485 2.0825 2.0825 2.1966 2.1966 2.2419 2.2419 2.2958 2.2958 2.4029 2.4029 2.4780 2.4780 2.7343 2.7343 2.8204 2.8204 2.8670 2.8670 2.9505 2.9505 2.9910 2.9910 3.0774 3.0774 3.1582 3.1582 3.1919 3.1919 3.2355 3.2355 3.2610 3.2610 3.3084 3.3084 3.3975 3.3975 3.4448 3.4448 3.4985 3.4985 3.6037 3.6037 3.6544 3.6544 3.7015 3.7015 3.8698 3.8698 3.9472 3.9472 3.9989 3.9989 4.0745 4.0745 4.1046 4.1046 4.1686 4.1686 4.2241 4.2241 6.9879 6.9879 7.0643 7.0643 7.4410 7.4410 7.5330 7.5330 7.6549 7.6549 7.8445 7.8445 8.0677 8.0677 8.1933 8.1933 8.3483 8.3483 8.4692 8.4692 8.8003 8.8003 8.8741 8.8741 9.1957 9.1957 9.2948 9.2948 9.3805 9.3805 9.4656 9.4656 9.5900 9.5900 9.8161 9.8161 9.9182 9.9182 10.0500 10.0500 10.0655 10.0655 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2974 ev ! total energy = -1490.20101072 Ry Harris-Foulkes estimate = -1490.20101072 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -379.43639775 Ry hartree contribution = 317.29945425 Ry xc contribution = -425.36864975 Ry ewald contribution = -1002.69541747 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Tl4HgBr6.save init_run : 13.09s CPU 9.77s WALL ( 1 calls) electrons : 455.26s CPU 334.90s WALL ( 1 calls) Called by init_run: wfcinit : 8.31s CPU 6.16s WALL ( 1 calls) potinit : 0.63s CPU 0.56s WALL ( 1 calls) Called by electrons: c_bands : 292.40s CPU 244.37s WALL ( 14 calls) sum_band : 138.68s CPU 74.91s WALL ( 14 calls) v_of_rho : 1.62s CPU 0.85s WALL ( 14 calls) v_h : 0.11s CPU 0.06s WALL ( 14 calls) v_xc : 1.51s CPU 0.79s WALL ( 14 calls) newd : 22.40s CPU 14.80s WALL ( 14 calls) mix_rho : 0.88s CPU 0.45s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.55s CPU 0.78s WALL ( 174 calls) cegterg : 275.42s CPU 235.44s WALL ( 84 calls) Called by sum_band: sum_band:bec : 4.35s CPU 2.22s WALL ( 84 calls) addusdens : 18.56s CPU 12.74s WALL ( 14 calls) Called by *egterg: h_psi : 172.84s CPU 132.66s WALL ( 382 calls) s_psi : 16.72s CPU 16.60s WALL ( 382 calls) g_psi : 0.42s CPU 0.46s WALL ( 292 calls) cdiaghg : 45.55s CPU 46.24s WALL ( 370 calls) cegterg:over : 15.10s CPU 15.04s WALL ( 292 calls) cegterg:upda : 12.70s CPU 13.18s WALL ( 292 calls) cegterg:last : 5.81s CPU 5.84s WALL ( 84 calls) cdiaghg:chol : 3.13s CPU 3.21s WALL ( 370 calls) cdiaghg:inve : 2.32s CPU 2.37s WALL ( 370 calls) cdiaghg:para : 4.42s CPU 4.53s WALL ( 740 calls) Called by h_psi: h_psi:vloc : 140.03s CPU 100.21s WALL ( 382 calls) h_psi:vnl : 31.16s CPU 31.25s WALL ( 382 calls) add_vuspsi : 15.44s CPU 15.55s WALL ( 382 calls) General routines calbec : 33.86s CPU 24.95s WALL ( 466 calls) fft : 3.54s CPU 1.82s WALL ( 428 calls) ffts : 0.42s CPU 0.22s WALL ( 112 calls) fftw : 180.78s CPU 114.35s WALL ( 248840 calls) interpolate : 1.21s CPU 0.63s WALL ( 112 calls) Parallel routines fft_scatter : 49.90s CPU 37.16s WALL ( 249380 calls) PWSCF : 7m56.68s CPU 5m57.08s WALL This run was terminated on: 18:54:32 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=