Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:43 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 124 46 13 5116 1150 175 Max 125 47 14 5119 1166 179 Sum 4471 1663 475 184231 41647 6375 bravais-lattice index = 14 lattice parameter (alat) = 8.6247 a.u. unit-cell volume = 424.2494 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 8.624709 celldm(2)= 1.000000 celldm(3)= 0.763585 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 0.763585 ) 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 1.309613 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for 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 Zr 4.00 91.22400 Zr( 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 0.1870875), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3741750), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5612626), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1870875), wk = 0.0476190 k( 7) = ( 0.0000000 0.1924501 0.3741750), wk = 0.0476190 k( 8) = ( 0.0000000 0.1924501 0.5612626), wk = 0.0476190 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1870875), wk = 0.0476190 k( 11) = ( 0.0000000 0.3849002 0.3741750), wk = 0.0476190 k( 12) = ( 0.0000000 0.3849002 0.5612626), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1870875), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3741750), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5612626), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1870875), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3741750), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5612626), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1870875), wk = 0.0952381 k( 23) = ( 0.1666667 0.4811252 0.3741750), wk = 0.0952381 k( 24) = ( 0.1666667 0.4811252 0.5612626), wk = 0.0952381 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1870875), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3741750), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5612626), 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: 184231 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 41647 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 300, 32) NL pseudopotentials 0.20 Mb ( 150, 86) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5118) G-vector shells 0.02 Mb ( 2429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 300, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 86, 2, 32) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 23.99706, renormalised to 24.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 20.8 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 4.2 secs total energy = -156.98852156 Ry Harris-Foulkes estimate = -157.18800838 Ry estimated scf accuracy < 0.25805107 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.7 total cpu time spent up to now is 6.9 secs total energy = -157.00322855 Ry Harris-Foulkes estimate = -157.24265718 Ry estimated scf accuracy < 0.56720292 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.1 secs total energy = -157.12748006 Ry Harris-Foulkes estimate = -157.12972445 Ry estimated scf accuracy < 0.00581832 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 4.4 total cpu time spent up to now is 11.9 secs total energy = -157.12944505 Ry Harris-Foulkes estimate = -157.12961683 Ry estimated scf accuracy < 0.00050609 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.11E-06, avg # of iterations = 3.7 total cpu time spent up to now is 14.0 secs total energy = -157.12949287 Ry Harris-Foulkes estimate = -157.12951614 Ry estimated scf accuracy < 0.00005317 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.5 total cpu time spent up to now is 16.3 secs total energy = -157.12951004 Ry Harris-Foulkes estimate = -157.12951032 Ry estimated scf accuracy < 0.00000129 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-09, avg # of iterations = 3.9 total cpu time spent up to now is 19.0 secs total energy = -157.12951053 Ry Harris-Foulkes estimate = -157.12951075 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -157.12951063 Ry Harris-Foulkes estimate = -157.12951066 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.4 total cpu time spent up to now is 23.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev): -91.4901 -91.4901 -91.4881 -91.4881 -91.1906 -91.1906 -91.1818 -91.1818 -91.1818 -91.1818 -1.2764 -1.2764 4.4486 4.4486 4.4500 4.4500 4.4719 4.4719 6.4490 6.4490 6.7509 6.7509 7.1258 7.1258 7.2266 7.2266 10.1586 10.1586 10.2133 10.2133 13.1197 13.1197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1871 ( 5251 PWs) bands (ev): -91.4900 -91.4900 -91.4881 -91.4881 -91.1908 -91.1908 -91.1818 -91.1818 -91.1818 -91.1818 -1.0684 -1.0684 4.4959 4.4959 4.5267 4.5267 4.5491 4.5491 5.0777 5.0777 6.8397 6.8397 6.9159 6.9159 7.9157 7.9157 10.4843 10.4843 10.5672 10.5672 12.7191 12.7191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3742 ( 5197 PWs) bands (ev): -91.4897 -91.4897 -91.4881 -91.4881 -91.1910 -91.1910 -91.1818 -91.1818 -91.1818 -91.1818 -0.4600 -0.4600 3.3965 3.3965 4.6094 4.6094 4.7134 4.7134 4.7367 4.7367 6.3203 6.3203 6.3600 6.3600 9.5337 9.5337 11.1992 11.1992 11.3260 11.3260 11.7819 11.7820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5613 ( 5221 PWs) bands (ev): -91.4896 -91.4896 -91.4881 -91.4881 -91.1912 -91.1912 -91.1818 -91.1818 -91.1818 -91.1818 0.5082 0.5082 1.8390 1.8390 4.7086 4.7086 4.8804 4.8804 4.9049 4.9049 5.9741 5.9741 5.9944 5.9944 11.1815 11.1815 11.6015 11.6015 11.6309 11.6309 11.6312 11.6312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5267 PWs) bands (ev): -91.4900 -91.4900 -91.4882 -91.4882 -91.1901 -91.1901 -91.1823 -91.1823 -91.1818 -91.1818 -1.0373 -1.0373 3.0580 3.0580 4.5657 4.5657 5.7679 5.7679 6.3537 6.3537 6.4293 6.4293 7.2739 7.2739 7.4259 7.4259 9.9979 9.9979 10.2609 10.2609 12.1314 12.1314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1871 ( 5238 PWs) bands (ev): -91.4899 -91.4899 -91.4882 -91.4882 -91.1902 -91.1902 -91.1823 -91.1823 -91.1818 -91.1818 -0.8339 -0.8339 3.1864 3.1864 4.6467 4.6467 5.1650 5.1650 5.7839 5.7839 6.3451 6.3451 6.9926 6.9926 8.3570 8.3570 10.0755 10.0755 10.1874 10.1874 11.8314 11.8314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3742 ( 5219 PWs) bands (ev): -91.4896 -91.4896 -91.4882 -91.4882 -91.1904 -91.1904 -91.1823 -91.1823 -91.1818 -91.1818 -0.2397 -0.2397 3.4499 3.4499 3.6241 3.6241 4.8613 4.8613 5.5694 5.5694 6.1242 6.1242 6.4165 6.4165 9.7019 9.7019 10.1867 10.1867 10.5932 10.5932 11.4856 11.4856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5613 ( 5205 PWs) bands (ev): -91.4895 -91.4895 -91.4882 -91.4882 -91.1906 -91.1906 -91.1823 -91.1823 -91.1818 -91.1818 0.7093 0.7093 1.9770 1.9770 4.1570 4.1570 4.9282 4.9282 5.1106 5.1106 5.9435 5.9435 5.9969 5.9969 10.4236 10.4236 11.0126 11.0126 11.4811 11.4812 11.6873 11.6875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5218 PWs) bands (ev): -91.4896 -91.4896 -91.4885 -91.4885 -91.1888 -91.1888 -91.1837 -91.1837 -91.1818 -91.1818 -0.3536 -0.3536 1.8392 1.8392 4.7830 4.7830 4.8820 4.8820 6.4419 6.4419 7.3098 7.3098 7.5229 7.5229 8.5261 8.5261 9.6516 9.6516 9.6935 9.6935 12.4108 12.4112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1871 ( 5227 PWs) bands (ev): -91.4896 -91.4896 -91.4885 -91.4885 -91.1889 -91.1889 -91.1837 -91.1837 -91.1818 -91.1818 -0.1662 -0.1662 1.9896 1.9896 4.8630 4.8630 5.0760 5.0760 5.4879 5.4879 7.0004 7.0004 7.3782 7.3782 8.5576 8.5576 9.3853 9.3853 10.0065 10.0065 12.2049 12.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3742 ( 5224 PWs) bands (ev): -91.4894 -91.4894 -91.4884 -91.4884 -91.1890 -91.1890 -91.1837 -91.1837 -91.1818 -91.1818 0.3763 0.3763 2.4223 2.4223 3.9329 3.9329 5.0994 5.0994 5.6798 5.6798 5.7433 5.7433 6.8154 6.8154 8.9764 8.9764 9.2802 9.2802 10.3334 10.3334 12.4414 12.4414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5613 ( 5208 PWs) bands (ev): -91.4892 -91.4892 -91.4884 -91.4884 -91.1892 -91.1892 -91.1838 -91.1838 -91.1818 -91.1818 1.2165 1.2165 2.3954 2.3954 3.3316 3.3316 4.3974 4.3974 5.4995 5.4995 6.0907 6.0907 6.3268 6.3268 8.8202 8.8202 9.5164 9.5164 10.9644 10.9644 12.7844 12.7847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5202 PWs) bands (ev): -91.4894 -91.4894 -91.4887 -91.4887 -91.1877 -91.1877 -91.1848 -91.1848 -91.1818 -91.1818 0.5837 0.5837 0.7549 0.7549 4.4521 4.4521 4.8994 4.8994 6.4801 6.4801 7.4487 7.4487 7.6761 7.6761 9.2289 9.2289 9.5588 9.5588 10.2972 10.2972 11.0510 11.0510 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1871 ( 5222 PWs) bands (ev): -91.4893 -91.4893 -91.4887 -91.4887 -91.1878 -91.1878 -91.1848 -91.1848 -91.1818 -91.1818 0.7133 0.7133 0.9600 0.9600 4.7264 4.7264 4.9694 4.9694 5.7459 5.7459 6.7683 6.7683 7.8309 7.8309 8.7369 8.7369 8.7987 8.7987 11.1502 11.1502 11.4158 11.4158 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3742 ( 5242 PWs) bands (ev): -91.4892 -91.4892 -91.4886 -91.4886 -91.1879 -91.1879 -91.1849 -91.1849 -91.1818 -91.1818 1.0940 1.0940 1.5516 1.5516 4.4080 4.4080 5.1712 5.1712 5.1881 5.1881 5.5665 5.5665 7.4847 7.4847 8.2342 8.2342 8.8087 8.8087 10.8318 10.8318 12.2852 12.2852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5613 ( 5198 PWs) bands (ev): -91.4890 -91.4890 -91.4886 -91.4886 -91.1880 -91.1880 -91.1849 -91.1849 -91.1818 -91.1818 1.6329 1.6329 2.4810 2.4810 3.2960 3.2960 3.7389 3.7389 5.5508 5.5508 6.4927 6.4927 6.5583 6.5583 8.2991 8.2991 8.6456 8.6456 10.5032 10.5032 12.6677 12.6677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5227 PWs) bands (ev): -91.4897 -91.4897 -91.4884 -91.4884 -91.1892 -91.1892 -91.1833 -91.1833 -91.1818 -91.1818 -0.5749 -0.5749 2.2575 2.2575 4.0822 4.0822 5.9643 5.9643 6.4564 6.4564 6.7911 6.7911 7.5668 7.5668 8.0335 8.0335 9.1324 9.1324 10.8500 10.8500 11.8224 11.8224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1871 ( 5222 PWs) bands (ev): -91.4896 -91.4896 -91.4884 -91.4884 -91.1893 -91.1893 -91.1833 -91.1833 -91.1818 -91.1818 -0.3819 -0.3819 2.4022 2.4022 4.1999 4.1999 5.3961 5.3961 6.1189 6.1189 6.6971 6.6971 7.1730 7.1730 8.2751 8.2751 9.6441 9.6441 10.3052 10.3052 11.7653 11.7653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3742 ( 5217 PWs) bands (ev): -91.4894 -91.4894 -91.4884 -91.4884 -91.1894 -91.1894 -91.1833 -91.1833 -91.1818 -91.1818 0.1795 0.1795 2.8325 2.8325 3.6729 3.6729 4.7668 4.7668 5.8063 5.8063 6.2674 6.2674 6.5476 6.5476 8.8071 8.8071 10.0853 10.0853 10.1630 10.1630 11.9562 11.9562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5613 ( 5222 PWs) bands (ev): -91.4893 -91.4893 -91.4883 -91.4883 -91.1896 -91.1896 -91.1834 -91.1834 -91.1818 -91.1818 1.0669 1.0669 2.2844 2.2844 3.5185 3.5185 4.6250 4.6250 5.2692 5.2692 5.9643 5.9643 6.3744 6.3744 8.9947 8.9947 10.2720 10.2720 10.9380 10.9380 12.6058 12.6061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5226 PWs) bands (ev): -91.4894 -91.4894 -91.4887 -91.4887 -91.1877 -91.1877 -91.1848 -91.1848 -91.1818 -91.1818 0.2714 0.2714 1.3338 1.3338 3.3308 3.3308 6.1288 6.1288 6.6145 6.6145 7.2817 7.2817 7.6192 7.6192 8.2473 8.2473 9.7153 9.7153 11.0331 11.0331 11.6250 11.6250 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1871 ( 5223 PWs) bands (ev): -91.4893 -91.4893 -91.4887 -91.4887 -91.1878 -91.1878 -91.1848 -91.1848 -91.1818 -91.1818 0.4383 0.4383 1.4902 1.4902 3.5379 3.5379 5.7777 5.7777 6.2473 6.2473 6.9627 6.9627 7.3637 7.3637 7.9430 7.9430 9.8316 9.8316 10.8046 10.8046 11.9951 11.9951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3742 ( 5222 PWs) bands (ev): -91.4892 -91.4892 -91.4886 -91.4886 -91.1879 -91.1879 -91.1849 -91.1849 -91.1818 -91.1818 0.9158 0.9158 1.9532 1.9532 3.9390 3.9390 4.5478 4.5478 5.3850 5.3850 6.6256 6.6256 7.0438 7.0438 8.1402 8.1402 9.4834 9.4834 10.4076 10.4076 12.3021 12.3021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5613 ( 5220 PWs) bands (ev): -91.4890 -91.4890 -91.4886 -91.4886 -91.1880 -91.1880 -91.1849 -91.1849 -91.1818 -91.1818 1.6109 1.6109 2.6426 2.6426 3.0755 3.0755 3.9739 3.9739 5.1586 5.1586 6.1176 6.1176 7.0091 7.0091 8.4374 8.4374 9.2516 9.2516 10.0006 10.0006 12.5278 12.5278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5214 PWs) bands (ev): -91.4891 -91.4891 -91.4891 -91.4891 -91.1862 -91.1862 -91.1862 -91.1862 -91.1818 -91.1818 0.9724 0.9724 1.0111 1.0111 2.4365 2.4365 7.0459 7.0459 7.1972 7.1972 7.2048 7.2048 7.3008 7.3008 7.3058 7.3058 10.8794 10.8794 10.9076 10.9076 12.4849 12.4849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1871 ( 5226 PWs) bands (ev): -91.4890 -91.4890 -91.4890 -91.4890 -91.1863 -91.1863 -91.1863 -91.1863 -91.1818 -91.1818 1.1131 1.1131 1.1497 1.1497 2.7068 2.7068 6.3339 6.3339 6.3463 6.3463 7.0709 7.0709 7.4325 7.4325 7.4389 7.4389 10.6638 10.6638 10.6792 10.6792 12.4006 12.4006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3742 ( 5232 PWs) bands (ev): -91.4889 -91.4889 -91.4889 -91.4889 -91.1864 -91.1864 -91.1864 -91.1864 -91.1818 -91.1818 1.5294 1.5294 1.5590 1.5590 3.4476 3.4476 4.8763 4.8763 4.8982 4.8982 6.8066 6.8066 7.7700 7.7700 7.7745 7.7745 9.8749 9.8749 9.8961 9.8961 11.9909 11.9909 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 0.1439 0.1439 0.1080 0.1080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5613 ( 5205 PWs) bands (ev): -91.4888 -91.4888 -91.4888 -91.4888 -91.1865 -91.1865 -91.1865 -91.1865 -91.1818 -91.1818 2.1494 2.1494 2.1620 2.1620 3.6543 3.6543 3.6960 3.6960 4.4332 4.4332 5.9915 5.9915 8.2176 8.2176 8.2287 8.2287 9.1350 9.1350 9.1731 9.1731 12.3436 12.3436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7458 ev ! total energy = -157.12951064 Ry Harris-Foulkes estimate = -157.12951064 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.78455497 Ry hartree contribution = 34.72810132 Ry xc contribution = -35.24984614 Ry ewald contribution = -64.82318528 Ry smearing contrib. (-TS) = -0.00002556 Ry convergence has been achieved in 9 iterations Writing output data file ZrBe5.save init_run : 1.46s CPU 1.54s WALL ( 1 calls) electrons : 20.74s CPU 21.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.28s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 17.66s CPU 18.02s WALL ( 9 calls) sum_band : 2.74s CPU 2.81s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 0.12s CPU 0.14s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 532 calls) cegterg : 17.20s CPU 17.48s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.09s WALL ( 252 calls) addusdens : 0.12s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 13.50s CPU 13.71s WALL ( 1126 calls) s_psi : 0.23s CPU 0.23s WALL ( 1126 calls) g_psi : 0.03s CPU 0.03s WALL ( 846 calls) cdiaghg : 3.34s CPU 3.38s WALL ( 1098 calls) cegterg:over : 0.36s CPU 0.38s WALL ( 846 calls) cegterg:upda : 0.41s CPU 0.38s WALL ( 846 calls) cegterg:last : 0.12s CPU 0.12s WALL ( 253 calls) cdiaghg:chol : 0.22s CPU 0.20s WALL ( 1098 calls) cdiaghg:inve : 0.08s CPU 0.06s WALL ( 1098 calls) cdiaghg:para : 0.22s CPU 0.22s WALL ( 2196 calls) Called by h_psi: h_psi:vloc : 12.72s CPU 12.90s WALL ( 1126 calls) h_psi:vnl : 0.74s CPU 0.78s WALL ( 1126 calls) add_vuspsi : 0.29s CPU 0.30s WALL ( 1126 calls) General routines calbec : 0.59s CPU 0.61s WALL ( 1378 calls) fft : 0.18s CPU 0.18s WALL ( 294 calls) ffts : 0.00s CPU 0.02s WALL ( 76 calls) fftw : 13.68s CPU 13.88s WALL ( 112460 calls) interpolate : 0.07s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 4.25s CPU 4.23s WALL ( 112830 calls) PWSCF : 23.60s CPU 24.91s WALL This run was terminated on: 14:24: 8 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=