Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 0 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 Be.rel-pbe-s-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 122 45 13 5024 1131 173 Max 123 46 14 5029 1150 177 Sum 4417 1639 475 180949 41047 6291 bravais-lattice index = 14 lattice parameter (alat) = 8.5680 a.u. unit-cell volume = 417.0084 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.568018 celldm(2)= 1.000000 celldm(3)= 0.765549 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 0.765549 ) 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 1.306252 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Hf 12.00 178.49000 Hf( 1.00) Be 4.00 9.01220 Be( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1866074), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3732148), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5598222), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1866074), wk = 0.0476190 k( 7) = ( 0.0000000 0.1924501 0.3732148), wk = 0.0476190 k( 8) = ( 0.0000000 0.1924501 0.5598222), wk = 0.0476190 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1866074), wk = 0.0476190 k( 11) = ( 0.0000000 0.3849002 0.3732148), wk = 0.0476190 k( 12) = ( 0.0000000 0.3849002 0.5598222), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1866074), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3732148), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5598222), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1866074), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3732148), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5598222), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1866074), wk = 0.0952381 k( 23) = ( 0.1666667 0.4811252 0.3732148), wk = 0.0952381 k( 24) = ( 0.1666667 0.4811252 0.5598222), wk = 0.0952381 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1866074), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3732148), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5598222), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0476190 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0476190 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0476190 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0476190 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0476190 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0238095 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0476190 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0476190 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0476190 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0952381 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0952381 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0952381 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 Dense grid: 180949 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 41047 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 302, 40) NL pseudopotentials 0.24 Mb ( 151, 104) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5029) G-vector shells 0.02 Mb ( 2138) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 302, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 31.99741, renormalised to 32.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 6.4 secs total energy = -272.30722377 Ry Harris-Foulkes estimate = -272.59054909 Ry estimated scf accuracy < 0.35925982 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.4 total cpu time spent up to now is 10.3 secs total energy = -272.34800497 Ry Harris-Foulkes estimate = -272.62232944 Ry estimated scf accuracy < 0.59230392 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.4 secs total energy = -272.48667677 Ry Harris-Foulkes estimate = -272.48966441 Ry estimated scf accuracy < 0.00698721 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 4.1 total cpu time spent up to now is 17.0 secs total energy = -272.48918078 Ry Harris-Foulkes estimate = -272.48931433 Ry estimated scf accuracy < 0.00035671 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -272.48923589 Ry Harris-Foulkes estimate = -272.48924095 Ry estimated scf accuracy < 0.00001505 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 3.4 total cpu time spent up to now is 23.2 secs total energy = -272.48924076 Ry Harris-Foulkes estimate = -272.48924072 Ry estimated scf accuracy < 0.00000037 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.2 total cpu time spent up to now is 26.5 secs total energy = -272.48924076 Ry Harris-Foulkes estimate = -272.48924090 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-10, avg # of iterations = 3.0 total cpu time spent up to now is 29.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5167 PWs) bands (ev): -89.1232 -89.1232 -89.1209 -89.1209 -88.8707 -88.8707 -88.8612 -88.8612 -88.8612 -88.8612 -51.3220 -51.3220 -25.6465 -25.6465 -18.0095 -18.0095 -17.8492 -17.8492 0.6393 0.6393 6.6571 6.6571 6.6709 6.6709 6.7555 6.7555 8.5479 8.5479 9.0536 9.0536 9.1062 9.1062 9.4543 9.4543 12.8854 12.8854 13.0825 13.0825 14.5819 14.5819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1866 ( 5179 PWs) bands (ev): -89.1231 -89.1231 -89.1209 -89.1209 -88.8708 -88.8708 -88.8612 -88.8612 -88.8612 -88.8612 -51.3210 -51.3210 -25.6511 -25.6511 -18.0045 -18.0045 -17.8764 -17.8764 0.8601 0.8601 6.7094 6.7094 6.7470 6.7470 6.8328 6.8328 7.2349 7.2349 8.8930 8.8930 9.1856 9.1856 10.1373 10.1373 13.0193 13.0193 13.3144 13.3144 14.9768 14.9768 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 0.0573 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3732 ( 5131 PWs) bands (ev): -89.1228 -89.1228 -89.1209 -89.1209 -88.8711 -88.8711 -88.8612 -88.8612 -88.8612 -88.8612 -51.3185 -51.3185 -25.6614 -25.6614 -17.9932 -17.9932 -17.9364 -17.9364 1.4978 1.4978 5.5116 5.5116 6.8354 6.8354 6.9322 6.9322 7.0217 7.0217 8.5124 8.5124 8.6699 8.6699 11.7593 11.7593 13.3863 13.3863 13.8420 13.8420 13.9573 13.9574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5598 ( 5136 PWs) bands (ev): -89.1225 -89.1225 -89.1209 -89.1209 -88.8714 -88.8714 -88.8612 -88.8612 -88.8612 -88.8612 -51.3166 -51.3166 -25.6698 -25.6698 -17.9841 -17.9841 -17.9837 -17.9837 2.4796 2.4796 3.9383 3.9383 6.9467 6.9467 7.0984 7.0984 7.1919 7.1919 8.2372 8.2372 8.3153 8.3153 13.3139 13.3139 13.4986 13.4986 13.7354 13.7354 14.2330 14.2333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5147 PWs) bands (ev): -89.1231 -89.1231 -89.1210 -89.1210 -88.8701 -88.8701 -88.8618 -88.8618 -88.8612 -88.8612 -51.3220 -51.3220 -25.6471 -25.6471 -18.0136 -18.0136 -17.8500 -17.8500 0.8978 0.8978 5.2671 5.2671 6.7922 6.7922 7.8184 7.8184 8.5619 8.5619 8.5956 8.5956 9.4239 9.4239 9.7760 9.7760 12.7013 12.7013 12.8954 12.8954 14.5119 14.5119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1866 ( 5141 PWs) bands (ev): -89.1229 -89.1229 -89.1210 -89.1210 -88.8702 -88.8702 -88.8618 -88.8618 -88.8612 -88.8612 -51.3209 -51.3209 -25.6517 -25.6517 -18.0086 -18.0086 -17.8772 -17.8772 1.1145 1.1145 5.3957 5.3957 6.8717 6.8717 7.3267 7.3267 7.8984 7.8984 8.5183 8.5183 9.2107 9.2107 10.7135 10.7135 12.4912 12.4912 12.7864 12.7864 14.1183 14.1183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3732 ( 5116 PWs) bands (ev): -89.1226 -89.1226 -89.1210 -89.1210 -88.8705 -88.8705 -88.8618 -88.8618 -88.8612 -88.8612 -51.3185 -51.3185 -25.6621 -25.6621 -17.9973 -17.9973 -17.9373 -17.9373 1.7395 1.7395 5.5775 5.5775 5.8228 5.8228 7.0904 7.0904 7.7987 7.7987 8.2978 8.2978 8.7023 8.7023 12.0303 12.0303 12.4314 12.4314 12.9804 12.9804 13.6620 13.6620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5598 ( 5125 PWs) bands (ev): -89.1224 -89.1224 -89.1210 -89.1210 -88.8708 -88.8708 -88.8618 -88.8618 -88.8612 -88.8612 -51.3165 -51.3165 -25.6705 -25.6705 -17.9886 -17.9886 -17.9842 -17.9842 2.7122 2.7122 4.0649 4.0649 6.3774 6.3774 7.1530 7.1530 7.3595 7.3595 8.2060 8.2060 8.2737 8.2737 12.4824 12.4824 13.3082 13.3082 13.6743 13.6743 14.0374 14.0374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5139 PWs) bands (ev): -89.1227 -89.1227 -89.1214 -89.1214 -88.8687 -88.8687 -88.8632 -88.8632 -88.8612 -88.8612 -51.3219 -51.3219 -25.6485 -25.6485 -18.0218 -18.0218 -17.8517 -17.8517 1.6376 1.6376 3.9989 3.9989 6.7632 6.7632 6.9739 6.9739 8.6731 8.6731 9.6836 9.6836 9.8507 9.8507 10.8943 10.8943 11.8819 11.8819 12.3582 12.3582 14.8579 14.8579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1866 ( 5140 PWs) bands (ev): -89.1226 -89.1226 -89.1213 -89.1213 -88.8688 -88.8688 -88.8633 -88.8633 -88.8612 -88.8612 -51.3208 -51.3208 -25.6531 -25.6531 -18.0169 -18.0169 -17.8789 -17.8789 1.8399 1.8399 4.1477 4.1477 6.9557 6.9557 7.0677 7.0677 7.6911 7.6911 9.2675 9.2675 9.7191 9.7191 11.0223 11.0223 11.8949 11.8949 12.3074 12.3074 14.7543 14.7543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3732 ( 5144 PWs) bands (ev): -89.1224 -89.1224 -89.1213 -89.1213 -88.8690 -88.8690 -88.8633 -88.8633 -88.8612 -88.8612 -51.3184 -51.3184 -25.6635 -25.6635 -18.0057 -18.0057 -17.9390 -17.9390 2.4180 2.4180 4.5701 4.5701 6.0636 6.0636 7.2709 7.2709 7.7248 7.7248 7.9339 7.9339 9.1397 9.1397 11.3542 11.3542 11.7325 11.7325 12.7519 12.7519 14.7292 14.7292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5598 ( 5125 PWs) bands (ev): -89.1221 -89.1221 -89.1212 -89.1212 -88.8692 -88.8692 -88.8634 -88.8634 -88.8612 -88.8612 -51.3164 -51.3164 -25.6719 -25.6719 -17.9976 -17.9976 -17.9853 -17.9853 3.3090 3.3090 4.4488 4.4488 5.5182 5.5182 6.5795 6.5795 7.7148 7.7148 8.3305 8.3305 8.4860 8.4860 10.9513 10.9513 11.9928 11.9928 13.4907 13.4907 15.1067 15.1067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5130 PWs) bands (ev): -89.1224 -89.1224 -89.1216 -89.1216 -88.8675 -88.8675 -88.8644 -88.8644 -88.8612 -88.8612 -51.3219 -51.3219 -25.6492 -25.6492 -18.0259 -18.0259 -17.8525 -17.8525 2.6873 2.6873 2.7979 2.7979 6.3320 6.3320 7.0402 7.0402 8.7531 8.7531 9.8626 9.8626 10.1374 10.1374 11.3734 11.3734 12.2024 12.2024 12.9559 12.9559 13.1834 13.1834 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 0.0568 0.0568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1866 ( 5150 PWs) bands (ev): -89.1223 -89.1223 -89.1216 -89.1216 -88.8676 -88.8676 -88.8644 -88.8644 -88.8612 -88.8612 -51.3208 -51.3208 -25.6538 -25.6538 -18.0210 -18.0210 -17.8797 -17.8797 2.8933 2.8933 2.9417 2.9417 6.6069 6.6069 7.1156 7.1156 7.9753 7.9753 9.0160 9.0160 10.3022 10.3022 11.1432 11.1432 11.2847 11.2847 13.5179 13.5179 13.9482 13.9482 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 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 0.3732 ( 5140 PWs) bands (ev): -89.1221 -89.1221 -89.1215 -89.1215 -88.8678 -88.8678 -88.8645 -88.8645 -88.8612 -88.8612 -51.3184 -51.3184 -25.6642 -25.6642 -18.0100 -18.0100 -17.9397 -17.9397 3.2909 3.2909 3.5495 3.5495 6.5831 6.5831 7.1650 7.1650 7.3501 7.3501 7.6755 7.6755 9.7567 9.7567 10.7448 10.7448 11.2608 11.2608 13.4492 13.4492 14.7962 14.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5598 ( 5138 PWs) bands (ev): -89.1220 -89.1220 -89.1214 -89.1214 -88.8680 -88.8680 -88.8646 -88.8646 -88.8612 -88.8612 -51.3164 -51.3164 -25.6726 -25.6726 -18.0022 -18.0022 -17.9858 -17.9858 3.8277 3.8277 4.5033 4.5033 5.4538 5.4538 5.8597 5.8597 7.7844 7.7844 8.5020 8.5020 8.7578 8.7578 10.4511 10.4511 11.2445 11.2445 13.1768 13.1768 15.4546 15.4547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5152 PWs) bands (ev): -89.1228 -89.1228 -89.1213 -89.1213 -88.8691 -88.8691 -88.8628 -88.8628 -88.8612 -88.8612 -51.3219 -51.3219 -25.6482 -25.6482 -18.0198 -18.0198 -17.8513 -17.8513 1.3989 1.3989 4.4640 4.4640 6.0654 6.0654 8.1369 8.1369 8.6567 8.6567 8.9494 8.9494 9.9735 9.9735 10.3695 10.3695 11.5820 11.5820 13.4526 13.4526 14.3722 14.3722 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1866 ( 5145 PWs) bands (ev): -89.1227 -89.1227 -89.1212 -89.1212 -88.8692 -88.8692 -88.8628 -88.8628 -88.8612 -88.8612 -51.3209 -51.3209 -25.6528 -25.6528 -18.0148 -18.0148 -17.8785 -17.8785 1.6060 1.6060 4.6082 4.6082 6.1956 6.1956 7.5869 7.5869 8.2867 8.2867 8.8713 8.8713 9.4798 9.4798 10.7153 10.7153 12.1178 12.1178 12.7330 12.7330 14.1483 14.1483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3732 ( 5132 PWs) bands (ev): -89.1224 -89.1224 -89.1212 -89.1212 -88.8695 -88.8695 -88.8629 -88.8629 -88.8612 -88.8612 -51.3184 -51.3184 -25.6631 -25.6631 -18.0036 -18.0036 -17.9386 -17.9386 2.2008 2.2008 5.0376 5.0376 5.7569 5.7569 6.8653 6.8653 8.0410 8.0410 8.4773 8.4773 8.8080 8.8080 11.1070 11.1070 12.4829 12.4829 12.6670 12.6670 14.1331 14.1331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5598 ( 5122 PWs) bands (ev): -89.1222 -89.1222 -89.1211 -89.1211 -88.8697 -88.8697 -88.8629 -88.8629 -88.8612 -88.8612 -51.3165 -51.3165 -25.6716 -25.6716 -17.9951 -17.9951 -17.9854 -17.9854 3.1305 3.1305 4.3508 4.3508 5.7266 5.7266 6.8354 6.8354 7.4094 7.4094 8.1776 8.1776 8.6718 8.6718 11.1830 11.1830 12.6377 12.6377 13.3208 13.3208 14.7800 14.7800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5128 PWs) bands (ev): -89.1224 -89.1224 -89.1216 -89.1216 -88.8675 -88.8675 -88.8644 -88.8644 -88.8612 -88.8612 -51.3219 -51.3219 -25.6492 -25.6492 -18.0259 -18.0259 -17.8526 -17.8526 2.3300 2.3300 3.4823 3.4823 5.1938 5.1938 8.3019 8.3019 8.8784 8.8784 9.6004 9.6004 10.0495 10.0495 10.5783 10.5783 12.1561 12.1561 13.5432 13.5432 13.9386 13.9386 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 0.9746 0.9746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1866 ( 5130 PWs) bands (ev): -89.1223 -89.1223 -89.1216 -89.1216 -88.8676 -88.8676 -88.8644 -88.8644 -88.8612 -88.8612 -51.3208 -51.3208 -25.6538 -25.6538 -18.0209 -18.0209 -17.8798 -17.8798 2.5132 2.5132 3.6385 3.6385 5.4070 5.4070 7.9952 7.9952 8.4305 8.4305 9.1835 9.1835 9.7049 9.7049 10.3728 10.3728 12.4435 12.4435 13.2305 13.2305 14.4971 14.4971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3732 ( 5140 PWs) bands (ev): -89.1221 -89.1221 -89.1215 -89.1215 -88.8678 -88.8678 -88.8645 -88.8645 -88.8612 -88.8612 -51.3184 -51.3184 -25.6642 -25.6642 -18.0098 -18.0098 -17.9399 -17.9399 3.0265 3.0265 4.0996 4.0996 5.8726 5.8726 6.6832 6.6832 7.5927 7.5927 8.7894 8.7894 9.3109 9.3109 10.5448 10.5448 12.0215 12.0215 12.9883 12.9883 14.9055 14.9055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5598 ( 5135 PWs) bands (ev): -89.1220 -89.1220 -89.1214 -89.1214 -88.8680 -88.8680 -88.8646 -88.8646 -88.8612 -88.8612 -51.3164 -51.3164 -25.6726 -25.6726 -18.0014 -18.0014 -17.9867 -17.9867 3.7697 3.7697 4.7432 4.7432 5.2125 5.2125 6.1219 6.1219 7.1793 7.1793 8.2590 8.2590 9.2586 9.2586 10.8237 10.8237 11.6996 11.6996 12.5054 12.5054 15.3810 15.3810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5130 PWs) bands (ev): -89.1220 -89.1220 -89.1220 -89.1220 -88.8659 -88.8659 -88.8659 -88.8659 -88.8612 -88.8612 -51.3219 -51.3219 -25.6495 -25.6495 -18.0278 -18.0278 -17.8531 -17.8531 3.1224 3.1224 3.2818 3.2818 4.0646 4.0646 9.3510 9.3510 9.4996 9.4996 9.5280 9.5280 9.5901 9.5901 9.6447 9.6447 13.2821 13.2821 13.3833 13.3833 15.1535 15.1535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1866 ( 5127 PWs) bands (ev): -89.1220 -89.1220 -89.1220 -89.1220 -88.8660 -88.8660 -88.8660 -88.8660 -88.8612 -88.8612 -51.3208 -51.3208 -25.6541 -25.6541 -18.0229 -18.0229 -17.8803 -17.8803 3.2617 3.2617 3.4143 3.4143 4.3596 4.3596 8.5530 8.5530 8.6100 8.6100 9.3868 9.3868 9.7256 9.7256 9.7582 9.7582 13.3201 13.3201 13.3960 13.3960 14.7539 14.7539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3732 ( 5130 PWs) bands (ev): -89.1218 -89.1218 -89.1218 -89.1218 -88.8662 -88.8662 -88.8662 -88.8662 -88.8612 -88.8612 -51.3183 -51.3183 -25.6645 -25.6645 -18.0117 -18.0117 -17.9405 -17.9405 3.6806 3.6806 3.8056 3.8056 5.1584 5.1584 7.0396 7.0396 7.1315 7.1315 8.9894 8.9894 10.0880 10.0880 10.1100 10.1100 12.4811 12.4811 12.5672 12.5672 14.5610 14.5610 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 0.6938 0.6938 0.3113 0.3113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5598 ( 5142 PWs) bands (ev): -89.1217 -89.1217 -89.1217 -89.1217 -88.8663 -88.8663 -88.8663 -88.8663 -88.8612 -88.8612 -51.3164 -51.3164 -25.6730 -25.6730 -18.0027 -18.0027 -17.9878 -17.9878 4.3237 4.3237 4.3779 4.3779 5.7590 5.7590 5.9409 5.9409 6.1976 6.1976 8.0734 8.0734 10.5636 10.5636 10.6019 10.6019 11.6394 11.6394 11.7724 11.7724 15.2188 15.2188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0992 ev ! total energy = -272.48924081 Ry Harris-Foulkes estimate = -272.48924081 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.77517272 Ry hartree contribution = 43.74762093 Ry xc contribution = -70.37307306 Ry ewald contribution = -139.08855673 Ry smearing contrib. (-TS) = -0.00005924 Ry convergence has been achieved in 8 iterations Writing output data file HfBe5.save init_run : 2.01s CPU 2.11s WALL ( 1 calls) electrons : 24.90s CPU 25.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.37s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 20.45s CPU 20.76s WALL ( 8 calls) sum_band : 3.68s CPU 4.02s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 0.65s CPU 1.06s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 476 calls) cegterg : 19.79s CPU 20.02s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.33s WALL ( 224 calls) addusdens : 0.46s CPU 0.78s WALL ( 8 calls) Called by *egterg: h_psi : 15.10s CPU 15.31s WALL ( 1005 calls) s_psi : 0.40s CPU 0.42s WALL ( 1005 calls) g_psi : 0.02s CPU 0.03s WALL ( 753 calls) cdiaghg : 3.86s CPU 3.94s WALL ( 977 calls) cegterg:over : 0.50s CPU 0.49s WALL ( 753 calls) cegterg:upda : 0.51s CPU 0.47s WALL ( 753 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 224 calls) cdiaghg:chol : 0.27s CPU 0.24s WALL ( 977 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 977 calls) cdiaghg:para : 0.22s CPU 0.23s WALL ( 1954 calls) Called by h_psi: h_psi:vloc : 13.88s CPU 14.14s WALL ( 1005 calls) h_psi:vnl : 1.19s CPU 1.14s WALL ( 1005 calls) add_vuspsi : 0.54s CPU 0.51s WALL ( 1005 calls) General routines calbec : 0.80s CPU 0.79s WALL ( 1229 calls) fft : 0.16s CPU 0.19s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 15.06s CPU 15.24s WALL ( 123540 calls) interpolate : 0.05s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 4.64s CPU 4.69s WALL ( 123871 calls) PWSCF : 29.30s CPU 31.27s WALL This run was terminated on: 14:23:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=