Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:10:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 117 35 9 5981 961 139 Max 119 36 10 5986 986 144 Sum 8479 2527 703 430799 70043 10179 bravais-lattice index = 14 lattice parameter (alat) = 13.8139 a.u. unit-cell volume = 1554.5933 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 13.813897 celldm(2)= 1.000000 celldm(3)= 0.680985 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 0.680985 ) 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 1.468461 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) B 3.00 10.81100 B( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3404925 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404925 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3404925 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3404925 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404925 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404925 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404925 ) 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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3404925 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404925 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404925 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3404925 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3404925 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2936922), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5873845), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2936922), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5873845), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2936922), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5873845), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2936922), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5873845), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 430799 G-vectors FFT dimensions: ( 120, 120, 80) Smooth grid: 70043 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 258, 192) NL pseudopotentials 0.89 Mb ( 129, 452) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 5981) G-vector shells 0.02 Mb ( 2834) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 258, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.65 Mb ( 452, 2, 192) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 159.98614, renormalised to 160.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 81.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.96E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.9 secs total energy = -1538.39354282 Ry Harris-Foulkes estimate = -1539.41515260 Ry estimated scf accuracy < 1.30671963 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-04, avg # of iterations = 4.9 total cpu time spent up to now is 49.3 secs total energy = -1534.45527951 Ry Harris-Foulkes estimate = -1543.55490030 Ry estimated scf accuracy < 67.16659573 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-04, avg # of iterations = 6.2 total cpu time spent up to now is 71.8 secs total energy = -1538.51618727 Ry Harris-Foulkes estimate = -1539.72154186 Ry estimated scf accuracy < 9.74576807 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-04, avg # of iterations = 5.2 total cpu time spent up to now is 86.7 secs total energy = -1539.16476812 Ry Harris-Foulkes estimate = -1539.24443304 Ry estimated scf accuracy < 0.34798680 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 3.9 total cpu time spent up to now is 98.9 secs total energy = -1539.18140983 Ry Harris-Foulkes estimate = -1539.19803199 Ry estimated scf accuracy < 0.06640768 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 7.5 total cpu time spent up to now is 115.2 secs total energy = -1539.18879954 Ry Harris-Foulkes estimate = -1539.19266109 Ry estimated scf accuracy < 0.01282581 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-06, avg # of iterations = 6.7 total cpu time spent up to now is 131.8 secs total energy = -1539.19147118 Ry Harris-Foulkes estimate = -1539.19196338 Ry estimated scf accuracy < 0.00191888 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.7 total cpu time spent up to now is 143.5 secs total energy = -1539.19163649 Ry Harris-Foulkes estimate = -1539.19168634 Ry estimated scf accuracy < 0.00015314 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-08, avg # of iterations = 7.8 total cpu time spent up to now is 164.8 secs total energy = -1539.19170558 Ry Harris-Foulkes estimate = -1539.19171355 Ry estimated scf accuracy < 0.00002242 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.6 total cpu time spent up to now is 178.0 secs total energy = -1539.19170977 Ry Harris-Foulkes estimate = -1539.19171002 Ry estimated scf accuracy < 0.00000077 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 5.2 total cpu time spent up to now is 193.5 secs total energy = -1539.19171004 Ry Harris-Foulkes estimate = -1539.19171005 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 5.2 total cpu time spent up to now is 209.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8817 PWs) bands (ev): -49.4560 -49.4560 -49.4410 -49.4410 -49.4410 -49.4410 -49.4333 -49.4333 -49.4333 -49.4333 -49.4315 -49.4315 -49.3994 -49.3994 -49.3911 -49.3911 -49.2665 -49.2665 -49.2662 -49.2662 -23.9220 -23.9220 -23.9186 -23.9186 -23.8809 -23.8809 -23.8757 -23.8757 -23.8748 -23.8748 -23.8613 -23.8613 -23.8543 -23.8543 -23.8511 -23.8511 -23.7341 -23.7341 -23.6926 -23.6926 -23.1431 -23.1431 -23.1419 -23.1419 -23.1021 -23.1021 -23.0952 -23.0952 -23.0945 -23.0945 -23.0713 -23.0713 -23.0551 -23.0551 -23.0362 -23.0362 -23.0235 -23.0235 -23.0174 -23.0174 -23.0082 -23.0082 -23.0072 -23.0072 -22.9975 -22.9975 -22.9934 -22.9934 -22.9594 -22.9594 -22.9238 -22.9238 -22.8919 -22.8919 -22.8843 -22.8843 -22.5595 -22.5595 -22.5590 -22.5590 2.7360 2.7360 4.9387 4.9387 4.9397 4.9397 5.8126 5.8126 5.8188 5.8188 6.5687 6.5687 6.5733 6.5733 8.8124 8.8124 9.2447 9.2447 9.8573 9.8573 10.1525 10.1525 10.1860 10.1860 10.8133 10.8133 10.8691 10.8691 10.9608 10.9608 11.0712 11.0712 11.0884 11.0884 11.2985 11.2985 11.3611 11.3611 11.6190 11.6190 11.8626 11.8626 11.8773 11.8773 11.9590 11.9590 11.9610 11.9610 12.7054 12.7054 12.7718 12.7718 12.9039 12.9039 12.9112 12.9112 13.2680 13.2680 13.2773 13.2773 13.2993 13.2993 13.3023 13.3023 13.3068 13.3068 13.3220 13.3220 13.3432 13.3432 13.8986 13.8986 13.9179 13.9179 14.6330 14.6330 14.8763 14.8763 14.9081 14.9081 15.1626 15.1626 15.5037 15.5037 15.5090 15.5090 15.5634 15.5634 15.5939 15.5939 15.6971 15.6971 15.7003 15.7003 15.7117 15.7117 15.9436 15.9436 15.9566 15.9566 16.0279 16.0279 16.1902 16.1902 16.1974 16.1976 16.2136 16.2136 16.6159 16.6159 16.6450 16.6450 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 0.9428 0.9428 0.6143 0.6143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2937 ( 8709 PWs) bands (ev): -49.4525 -49.4525 -49.4402 -49.4402 -49.4402 -49.4402 -49.4340 -49.4340 -49.4340 -49.4340 -49.4333 -49.4333 -49.3868 -49.3868 -49.3804 -49.3804 -49.2790 -49.2790 -49.2790 -49.2790 -23.8921 -23.8921 -23.8831 -23.8831 -23.8754 -23.8754 -23.8751 -23.8751 -23.8633 -23.8633 -23.8600 -23.8600 -23.8577 -23.8577 -23.8519 -23.8519 -23.7356 -23.7356 -23.6983 -23.6983 -23.1226 -23.1226 -23.1215 -23.1215 -23.0994 -23.0994 -23.0910 -23.0910 -23.0801 -23.0801 -23.0669 -23.0669 -23.0487 -23.0487 -23.0458 -23.0458 -23.0237 -23.0237 -23.0166 -23.0166 -23.0132 -23.0132 -23.0011 -23.0011 -22.9926 -22.9926 -22.9922 -22.9922 -22.9554 -22.9554 -22.9239 -22.9239 -22.9001 -22.9001 -22.8926 -22.8926 -22.6323 -22.6323 -22.6309 -22.6309 2.9796 2.9796 5.0933 5.0933 5.0942 5.0942 5.8777 5.8777 5.8830 5.8830 5.9159 5.9159 6.7234 6.7234 8.8056 8.8056 9.0658 9.0658 9.4473 9.4473 9.4655 9.4655 10.0758 10.0758 10.3994 10.3994 10.4407 10.4407 11.2793 11.2793 11.3406 11.3406 11.6709 11.6709 11.6724 11.6724 11.7957 11.7957 11.8343 11.8343 11.9068 11.9068 11.9552 11.9552 11.9613 11.9613 12.1169 12.1169 12.1245 12.1245 12.9481 12.9481 12.9535 12.9535 12.9536 12.9536 13.3320 13.3320 13.3359 13.3359 13.3726 13.3726 13.3731 13.3731 13.4556 13.4556 13.5243 13.5243 13.8135 13.8135 13.9173 13.9173 13.9341 13.9341 14.0157 14.0157 14.8693 14.8693 14.9083 14.9083 15.3283 15.3283 15.3289 15.3289 15.4152 15.4152 15.4879 15.4879 15.5050 15.5050 15.5294 15.5294 15.7052 15.7052 15.7153 15.7153 16.0134 16.0134 16.0190 16.0190 16.0256 16.0256 16.1324 16.1324 16.1440 16.1440 16.3677 16.3677 16.3973 16.3973 16.4232 16.4232 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 0.9649 0.9649 0.6104 0.6104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5874 ( 8702 PWs) bands (ev): -49.4454 -49.4454 -49.4383 -49.4383 -49.4383 -49.4383 -49.4383 -49.4383 -49.4359 -49.4359 -49.4359 -49.4359 -49.3538 -49.3538 -49.3505 -49.3505 -49.3126 -49.3126 -49.3115 -49.3115 -23.8759 -23.8759 -23.8726 -23.8726 -23.8687 -23.8687 -23.8680 -23.8680 -23.8658 -23.8658 -23.8602 -23.8602 -23.8021 -23.8021 -23.7837 -23.7837 -23.7507 -23.7507 -23.7231 -23.7231 -23.0927 -23.0927 -23.0894 -23.0894 -23.0886 -23.0886 -23.0725 -23.0725 -23.0572 -23.0572 -23.0564 -23.0564 -23.0365 -23.0365 -23.0345 -23.0345 -23.0320 -23.0320 -23.0189 -23.0189 -22.9932 -22.9932 -22.9915 -22.9915 -22.9736 -22.9736 -22.9542 -22.9542 -22.9422 -22.9422 -22.9227 -22.9227 -22.9192 -22.9192 -22.9101 -22.9101 -22.8074 -22.8074 -22.8019 -22.8019 3.6800 3.6800 4.7363 4.7363 5.4873 5.4873 5.4873 5.4873 5.8494 5.8494 5.8517 5.8517 7.1667 7.1667 7.8842 7.8842 9.0354 9.0354 9.0535 9.0535 9.5233 9.5233 9.5481 9.5481 9.7688 9.7688 10.7779 10.7779 11.1180 11.1180 11.3855 11.3855 11.4259 11.4259 11.5437 11.5437 11.5715 11.5715 12.1126 12.1126 12.4502 12.4502 12.4638 12.4638 12.5267 12.5267 12.5367 12.5367 12.5899 12.5899 12.6208 12.6208 13.0273 13.0273 13.0323 13.0323 13.2223 13.2223 13.2240 13.2240 13.6289 13.6289 13.6308 13.6308 13.7281 13.7281 13.8076 13.8076 13.8278 13.8278 13.8387 13.8387 14.0024 14.0024 14.1348 14.1348 15.0774 15.0774 15.1062 15.1062 15.3341 15.3341 15.4375 15.4375 15.4422 15.4422 15.4956 15.4956 15.4984 15.4984 15.5894 15.5894 15.5944 15.5944 15.6160 15.6160 15.7269 15.7269 15.8047 15.8047 15.8089 15.8089 15.8645 15.8645 15.8649 15.8649 16.1151 16.1151 16.1243 16.1243 16.1656 16.1656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8732 PWs) bands (ev): -49.4537 -49.4537 -49.4428 -49.4428 -49.4410 -49.4410 -49.4347 -49.4347 -49.4332 -49.4332 -49.4316 -49.4316 -49.3978 -49.3978 -49.3917 -49.3917 -49.2664 -49.2664 -49.2662 -49.2662 -23.9220 -23.9220 -23.9193 -23.9193 -23.8821 -23.8821 -23.8796 -23.8796 -23.8761 -23.8761 -23.8648 -23.8648 -23.8534 -23.8534 -23.8410 -23.8410 -23.7291 -23.7291 -23.6981 -23.6981 -23.1438 -23.1438 -23.1429 -23.1429 -23.1151 -23.1151 -23.1039 -23.1039 -23.0786 -23.0786 -23.0609 -23.0609 -23.0523 -23.0523 -23.0354 -23.0354 -23.0238 -23.0238 -23.0176 -23.0176 -23.0124 -23.0124 -23.0066 -23.0066 -22.9966 -22.9966 -22.9904 -22.9904 -22.9552 -22.9552 -22.9320 -22.9320 -22.8919 -22.8919 -22.8864 -22.8864 -22.5595 -22.5595 -22.5591 -22.5591 2.9649 2.9649 4.4740 4.4740 4.7884 4.7884 5.5144 5.5144 6.0156 6.0156 6.6251 6.6251 7.0250 7.0250 9.0749 9.0749 9.2969 9.2969 9.8562 9.8562 9.9212 9.9212 10.2536 10.2536 10.6349 10.6349 10.7304 10.7304 10.9234 10.9234 11.0800 11.0800 11.1523 11.1523 11.1776 11.1776 11.5162 11.5162 11.8210 11.8210 11.9793 11.9793 12.0168 12.0168 12.0728 12.0728 12.1601 12.1601 12.8244 12.8244 12.8401 12.8401 12.8745 12.8745 12.8810 12.8810 12.9837 12.9837 13.0382 13.0382 13.0594 13.0594 13.1088 13.1088 13.2818 13.2818 13.4393 13.4393 13.5141 13.5141 13.7476 13.7476 14.0984 14.0984 14.7523 14.7523 14.8044 14.8044 14.8218 14.8218 15.1966 15.1966 15.3822 15.3822 15.4127 15.4127 15.4333 15.4333 15.4564 15.4564 15.5691 15.5691 15.7000 15.7000 15.7695 15.7695 16.0088 16.0088 16.0322 16.0322 16.1347 16.1347 16.1851 16.1851 16.1918 16.1918 16.2778 16.2778 16.5722 16.5723 16.6780 16.6780 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 0.9997 0.9997 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2937 ( 8728 PWs) bands (ev): -49.4507 -49.4507 -49.4417 -49.4417 -49.4403 -49.4403 -49.4350 -49.4350 -49.4341 -49.4341 -49.4332 -49.4332 -49.3858 -49.3858 -49.3810 -49.3810 -49.2790 -49.2790 -49.2790 -49.2790 -23.8913 -23.8913 -23.8858 -23.8858 -23.8792 -23.8792 -23.8734 -23.8734 -23.8662 -23.8662 -23.8618 -23.8618 -23.8558 -23.8558 -23.8444 -23.8444 -23.7312 -23.7312 -23.7033 -23.7033 -23.1254 -23.1254 -23.1215 -23.1215 -23.1044 -23.1044 -23.0950 -23.0950 -23.0729 -23.0729 -23.0603 -23.0603 -23.0486 -23.0486 -23.0431 -23.0431 -23.0240 -23.0240 -23.0186 -23.0186 -23.0157 -23.0157 -23.0019 -23.0019 -22.9945 -22.9945 -22.9880 -22.9880 -22.9504 -22.9504 -22.9301 -22.9301 -22.9001 -22.9001 -22.8933 -22.8933 -22.6322 -22.6322 -22.6311 -22.6311 3.2037 3.2037 4.6623 4.6623 4.9495 4.9495 5.6306 5.6306 5.9380 5.9380 6.1202 6.1202 7.0067 7.0067 8.5557 8.5557 9.2095 9.2095 9.4343 9.4343 9.8328 9.8328 9.9298 9.9298 10.7812 10.7812 10.8633 10.8633 11.0544 11.0544 11.1455 11.1455 11.3307 11.3307 11.5932 11.5932 11.6678 11.6678 11.7529 11.7529 11.8766 11.8766 12.0298 12.0298 12.2935 12.2935 12.3299 12.3299 12.5790 12.5790 12.7426 12.7426 12.8522 12.8522 12.8822 12.8822 13.0546 13.0546 13.2158 13.2158 13.3534 13.3534 13.4312 13.4312 13.4518 13.4518 13.5541 13.5541 13.6906 13.6906 13.8851 13.8851 14.1011 14.1011 14.3004 14.3004 14.7306 14.7306 14.9072 14.9072 15.1199 15.1199 15.2907 15.2907 15.3190 15.3190 15.3706 15.3706 15.4213 15.4213 15.5519 15.5519 15.6271 15.6271 15.8062 15.8062 15.9423 15.9423 16.0070 16.0070 16.1067 16.1067 16.1316 16.1316 16.1462 16.1462 16.2628 16.2628 16.3288 16.3288 16.5632 16.5632 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 0.6294 0.6294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5874 ( 8699 PWs) bands (ev): -49.4443 -49.4443 -49.4391 -49.4391 -49.4385 -49.4385 -49.4379 -49.4379 -49.4364 -49.4364 -49.4362 -49.4362 -49.3533 -49.3533 -49.3509 -49.3509 -49.3125 -49.3125 -49.3117 -49.3117 -23.8768 -23.8768 -23.8733 -23.8733 -23.8712 -23.8712 -23.8682 -23.8682 -23.8645 -23.8645 -23.8554 -23.8554 -23.8001 -23.8001 -23.7864 -23.7864 -23.7477 -23.7477 -23.7270 -23.7270 -23.1015 -23.1015 -23.0858 -23.0858 -23.0786 -23.0786 -23.0726 -23.0726 -23.0585 -23.0585 -23.0554 -23.0554 -23.0409 -23.0409 -23.0384 -23.0384 -23.0236 -23.0236 -23.0209 -23.0209 -23.0002 -23.0002 -22.9958 -22.9958 -22.9727 -22.9727 -22.9544 -22.9544 -22.9360 -22.9360 -22.9242 -22.9242 -22.9182 -22.9182 -22.9086 -22.9086 -22.8062 -22.8062 -22.8022 -22.8022 3.8879 3.8879 4.9000 4.9000 5.1675 5.1675 5.3851 5.3851 5.7302 5.7302 5.7613 5.7613 7.0531 7.0531 7.6187 7.6187 9.0450 9.0450 9.2856 9.2856 9.6955 9.6955 10.0338 10.0338 10.4657 10.4657 10.7234 10.7234 11.0680 11.0680 11.1043 11.1043 11.4477 11.4477 11.6185 11.6185 11.7561 11.7561 11.9158 11.9158 12.1708 12.1708 12.2702 12.2702 12.3052 12.3052 12.4399 12.4399 12.6056 12.6056 12.7497 12.7497 13.0343 13.0343 13.0567 13.0567 13.3721 13.3721 13.3837 13.3837 13.5215 13.5215 13.6341 13.6341 13.6674 13.6674 13.7530 13.7530 13.8679 13.8679 14.0672 14.0672 14.2292 14.2292 14.2780 14.2780 14.8097 14.8097 14.8365 14.8365 15.2086 15.2086 15.2268 15.2268 15.2900 15.2900 15.3143 15.3143 15.3835 15.3835 15.4134 15.4134 15.5402 15.5402 15.5994 15.5994 15.6901 15.6901 15.7711 15.7711 15.8182 15.8182 15.8240 15.8240 15.8882 15.8882 16.1019 16.1019 16.2546 16.2546 16.3290 16.3291 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 0.9995 0.9995 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8758 PWs) bands (ev): -49.4485 -49.4485 -49.4478 -49.4478 -49.4410 -49.4410 -49.4358 -49.4358 -49.4331 -49.4331 -49.4316 -49.4316 -49.3956 -49.3956 -49.3929 -49.3929 -49.2663 -49.2663 -49.2662 -49.2662 -23.9218 -23.9218 -23.9201 -23.9201 -23.8833 -23.8833 -23.8830 -23.8830 -23.8764 -23.8764 -23.8671 -23.8671 -23.8513 -23.8513 -23.8347 -23.8347 -23.7206 -23.7206 -23.7071 -23.7071 -23.1453 -23.1453 -23.1438 -23.1438 -23.1186 -23.1186 -23.1105 -23.1105 -23.0702 -23.0702 -23.0588 -23.0588 -23.0409 -23.0409 -23.0347 -23.0347 -23.0252 -23.0252 -23.0243 -23.0243 -23.0139 -23.0139 -23.0078 -23.0078 -22.9888 -22.9888 -22.9881 -22.9881 -22.9479 -22.9479 -22.9462 -22.9462 -22.8914 -22.8914 -22.8893 -22.8893 -22.5595 -22.5595 -22.5593 -22.5593 3.5590 3.5590 3.6597 3.6597 4.6773 4.6773 5.3840 5.3840 6.1453 6.1453 6.7334 6.7334 7.2924 7.2924 9.3495 9.3495 9.4896 9.4896 9.5265 9.5265 9.9231 9.9231 10.0553 10.0553 10.4009 10.4009 10.8996 10.8996 10.9964 10.9964 11.1020 11.1020 11.2588 11.2588 11.3881 11.3881 11.6195 11.6195 11.8257 11.8257 11.8525 11.8525 12.1020 12.1020 12.1364 12.1364 12.4119 12.4119 12.5354 12.5354 12.7249 12.7249 12.7274 12.7274 12.7792 12.7792 12.9126 12.9126 13.0053 13.0053 13.1057 13.1057 13.2012 13.2012 13.2343 13.2343 13.4998 13.4998 13.6206 13.6206 13.7127 13.7127 14.3866 14.3866 14.6316 14.6316 14.6857 14.6857 14.8948 14.8948 14.9666 14.9666 15.2144 15.2144 15.2242 15.2242 15.3058 15.3058 15.5220 15.5220 15.6357 15.6357 15.7562 15.7562 15.8590 15.8590 15.9602 15.9602 16.1103 16.1103 16.1894 16.1894 16.2012 16.2012 16.4008 16.4008 16.4310 16.4310 16.5189 16.5189 16.5809 16.5809 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 0.8089 0.8089 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2937 ( 8724 PWs) bands (ev): -49.4467 -49.4467 -49.4454 -49.4454 -49.4403 -49.4403 -49.4358 -49.4358 -49.4341 -49.4341 -49.4332 -49.4332 -49.3842 -49.3842 -49.3820 -49.3820 -49.2790 -49.2790 -49.2790 -49.2790 -23.8898 -23.8898 -23.8888 -23.8888 -23.8819 -23.8819 -23.8716 -23.8716 -23.8681 -23.8681 -23.8643 -23.8643 -23.8537 -23.8537 -23.8390 -23.8390 -23.7237 -23.7237 -23.7115 -23.7115 -23.1284 -23.1284 -23.1217 -23.1217 -23.1064 -23.1064 -23.0980 -23.0980 -23.0674 -23.0674 -23.0550 -23.0550 -23.0493 -23.0493 -23.0375 -23.0375 -23.0257 -23.0257 -23.0230 -23.0230 -23.0186 -23.0186 -23.0048 -23.0048 -22.9914 -22.9914 -22.9822 -22.9822 -22.9468 -22.9468 -22.9375 -22.9375 -22.9001 -22.9001 -22.8940 -22.8940 -22.6319 -22.6319 -22.6314 -22.6314 3.7870 3.7870 3.8767 3.8767 4.8437 4.8437 5.5123 5.5123 5.9754 5.9754 6.3247 6.3247 7.1491 7.1491 8.3015 8.3015 9.4713 9.4713 9.5155 9.5155 9.8483 9.8483 10.2479 10.2479 10.7209 10.7209 10.7588 10.7588 10.8898 10.8898 11.3389 11.3389 11.6006 11.6006 11.6255 11.6255 11.6577 11.6577 11.8098 11.8098 11.9910 11.9910 12.1664 12.1664 12.1817 12.1817 12.2934 12.2934 12.3219 12.3219 12.4558 12.4558 12.8856 12.8856 12.9046 12.9046 13.0287 13.0287 13.1983 13.1983 13.3264 13.3264 13.3962 13.3962 13.4093 13.4093 13.5723 13.5723 13.8101 13.8101 13.9934 13.9934 14.3450 14.3450 14.3744 14.3744 14.4128 14.4128 14.8246 14.8246 15.0919 15.0919 15.1838 15.1838 15.2263 15.2263 15.3137 15.3137 15.4571 15.4571 15.4986 15.4986 15.5448 15.5448 15.8456 15.8456 15.8813 15.8813 15.9958 15.9958 16.0531 16.0531 16.0667 16.0667 16.2006 16.2006 16.4044 16.4044 16.4339 16.4339 16.5542 16.5542 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5874 ( 8738 PWs) bands (ev): -49.4423 -49.4423 -49.4408 -49.4408 -49.4387 -49.4387 -49.4372 -49.4372 -49.4368 -49.4368 -49.4367 -49.4367 -49.3527 -49.3527 -49.3515 -49.3515 -49.3123 -49.3123 -49.3119 -49.3119 -23.8773 -23.8773 -23.8744 -23.8744 -23.8721 -23.8721 -23.8684 -23.8684 -23.8635 -23.8635 -23.8517 -23.8517 -23.7966 -23.7966 -23.7907 -23.7907 -23.7423 -23.7423 -23.7332 -23.7332 -23.1054 -23.1054 -23.0825 -23.0825 -23.0756 -23.0756 -23.0675 -23.0675 -23.0609 -23.0609 -23.0563 -23.0563 -23.0438 -23.0438 -23.0364 -23.0364 -23.0248 -23.0248 -23.0200 -23.0200 -23.0087 -23.0087 -22.9983 -22.9983 -22.9723 -22.9723 -22.9522 -22.9522 -22.9339 -22.9339 -22.9237 -22.9237 -22.9178 -22.9178 -22.9072 -22.9072 -22.8048 -22.8048 -22.8029 -22.8029 4.4361 4.4361 4.4819 4.4819 5.1937 5.1937 5.3825 5.3825 5.4163 5.4163 5.6533 5.6533 6.9805 6.9805 7.4509 7.4509 9.1217 9.1217 9.3859 9.3859 10.1581 10.1581 10.6363 10.6363 10.7851 10.7851 10.8056 10.8056 11.0514 11.0514 11.0811 11.0811 11.3345 11.3345 11.5529 11.5529 11.7224 11.7224 11.7504 11.7504 12.0227 12.0227 12.0425 12.0425 12.0630 12.0630 12.3843 12.3843 12.5410 12.5410 12.8014 12.8014 13.0018 13.0018 13.1719 13.1719 13.3443 13.3443 13.4569 13.4569 13.5635 13.5635 13.6232 13.6232 13.6663 13.6663 13.9518 13.9518 14.0912 14.0912 14.1967 14.1967 14.2140 14.2140 14.4960 14.4960 14.5206 14.5206 14.8154 14.8154 14.8450 14.8450 14.8996 14.8996 15.1964 15.1964 15.2022 15.2022 15.2632 15.2632 15.3898 15.3898 15.4275 15.4275 15.5508 15.5508 15.6141 15.6141 15.6598 15.6598 15.8084 15.8084 15.8613 15.8613 16.0291 16.0291 16.0333 16.0333 16.3122 16.3122 16.4102 16.4102 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 0.9993 0.9993 0.9939 0.9939 0.7484 0.7484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8739 PWs) bands (ev): -49.4499 -49.4499 -49.4448 -49.4448 -49.4434 -49.4434 -49.4348 -49.4348 -49.4335 -49.4335 -49.4316 -49.4316 -49.3956 -49.3956 -49.3929 -49.3929 -49.2663 -49.2663 -49.2662 -49.2662 -23.9216 -23.9216 -23.9203 -23.9203 -23.8832 -23.8832 -23.8826 -23.8826 -23.8782 -23.8782 -23.8631 -23.8631 -23.8554 -23.8554 -23.8332 -23.8332 -23.7208 -23.7208 -23.7070 -23.7070 -23.1474 -23.1474 -23.1412 -23.1412 -23.1181 -23.1181 -23.1123 -23.1123 -23.0705 -23.0705 -23.0503 -23.0503 -23.0491 -23.0491 -23.0348 -23.0348 -23.0272 -23.0272 -23.0238 -23.0238 -23.0142 -23.0142 -23.0039 -23.0039 -22.9923 -22.9923 -22.9849 -22.9849 -22.9529 -22.9529 -22.9423 -22.9423 -22.8915 -22.8915 -22.8892 -22.8892 -22.5595 -22.5595 -22.5593 -22.5593 3.3986 3.3986 4.1096 4.1096 4.2399 4.2399 5.5099 5.5099 6.3053 6.3053 6.6238 6.6238 7.2670 7.2670 9.3456 9.3456 9.3703 9.3703 9.6830 9.6830 9.9549 9.9549 10.0967 10.0967 10.3475 10.3475 10.5612 10.5612 10.9164 10.9164 11.1490 11.1490 11.4654 11.4654 11.4826 11.4826 11.7013 11.7013 11.8118 11.8118 12.0517 12.0517 12.0760 12.0760 12.1116 12.1116 12.3087 12.3087 12.4217 12.4217 12.6156 12.6156 12.8287 12.8287 12.8497 12.8497 12.9332 12.9332 13.0744 13.0744 13.1340 13.1340 13.2129 13.2129 13.2156 13.2156 13.2439 13.2439 13.5325 13.5325 13.9498 13.9498 14.4952 14.4952 14.6241 14.6241 14.6582 14.6582 14.6954 14.6954 14.9811 14.9811 15.1155 15.1155 15.4606 15.4606 15.5235 15.5235 15.5767 15.5767 15.6083 15.6083 15.6474 15.6474 15.8009 15.8009 15.9664 15.9664 16.0513 16.0513 16.1931 16.1931 16.2148 16.2148 16.2844 16.2844 16.4033 16.4033 16.4336 16.4336 16.5057 16.5057 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2937 ( 8731 PWs) bands (ev): -49.4475 -49.4475 -49.4433 -49.4433 -49.4420 -49.4420 -49.4352 -49.4352 -49.4343 -49.4343 -49.4332 -49.4332 -49.3842 -49.3842 -49.3820 -49.3820 -49.2790 -49.2790 -49.2790 -49.2790 -23.8903 -23.8903 -23.8883 -23.8883 -23.8814 -23.8814 -23.8721 -23.8721 -23.8687 -23.8687 -23.8616 -23.8616 -23.8568 -23.8568 -23.8378 -23.8378 -23.7239 -23.7239 -23.7114 -23.7114 -23.1298 -23.1298 -23.1184 -23.1184 -23.1084 -23.1084 -23.0986 -23.0986 -23.0675 -23.0675 -23.0515 -23.0515 -23.0485 -23.0485 -23.0408 -23.0408 -23.0286 -23.0286 -23.0216 -23.0216 -23.0190 -23.0190 -23.0016 -23.0016 -22.9934 -22.9934 -22.9809 -22.9809 -22.9487 -22.9487 -22.9363 -22.9363 -22.9000 -22.9000 -22.8940 -22.8940 -22.6319 -22.6319 -22.6314 -22.6314 3.6275 3.6275 4.3161 4.3161 4.4363 4.4363 5.5673 5.5673 6.1806 6.1806 6.2325 6.2325 7.1223 7.1223 8.3621 8.3621 9.1639 9.1639 9.6260 9.6260 9.9098 9.9098 10.3839 10.3839 10.4497 10.4497 10.9369 10.9369 11.1658 11.1658 11.2339 11.2339 11.4052 11.4052 11.5667 11.5667 11.6511 11.6511 11.8956 11.8956 11.9846 11.9846 12.0235 12.0235 12.0779 12.0779 12.3310 12.3310 12.5156 12.5156 12.7159 12.7159 12.8094 12.8094 12.8190 12.8190 13.0843 13.0843 13.1585 13.1585 13.3367 13.3367 13.3934 13.3934 13.4399 13.4399 13.5524 13.5524 13.6994 13.6994 13.8856 13.8856 14.2943 14.2943 14.4825 14.4825 14.7195 14.7195 14.7954 14.7954 14.9926 14.9926 15.1294 15.1294 15.1443 15.1443 15.3308 15.3308 15.4282 15.4282 15.4783 15.4783 15.6986 15.6986 15.8526 15.8526 15.8666 15.8666 15.9429 15.9429 16.0500 16.0500 16.1555 16.1555 16.2355 16.2355 16.2405 16.2405 16.2967 16.2967 16.4766 16.4767 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 0.9998 0.9998 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5874 ( 8723 PWs) bands (ev): -49.4426 -49.4426 -49.4400 -49.4400 -49.4393 -49.4393 -49.4373 -49.4373 -49.4367 -49.4367 -49.4366 -49.4366 -49.3526 -49.3526 -49.3515 -49.3515 -49.3123 -49.3123 -49.3119 -49.3119 -23.8771 -23.8771 -23.8752 -23.8752 -23.8710 -23.8710 -23.8669 -23.8669 -23.8662 -23.8662 -23.8510 -23.8510 -23.7967 -23.7967 -23.7906 -23.7906 -23.7424 -23.7424 -23.7332 -23.7332 -23.1055 -23.1055 -23.0827 -23.0827 -23.0745 -23.0745 -23.0692 -23.0692 -23.0594 -23.0594 -23.0566 -23.0566 -23.0437 -23.0437 -23.0370 -23.0370 -23.0237 -23.0237 -23.0211 -23.0211 -23.0090 -23.0090 -22.9976 -22.9976 -22.9732 -22.9732 -22.9513 -22.9513 -22.9342 -22.9342 -22.9236 -22.9236 -22.9178 -22.9178 -22.9073 -22.9073 -22.8048 -22.8048 -22.8030 -22.8030 4.2770 4.2770 4.8889 4.8889 4.9595 4.9595 5.2054 5.2054 5.5627 5.5627 5.6449 5.6449 6.9951 6.9951 7.4766 7.4766 9.1444 9.1444 9.6553 9.6553 9.8280 9.8280 10.2236 10.2236 10.6955 10.6955 11.0453 11.0453 11.0918 11.0918 11.3528 11.3528 11.4504 11.4504 11.6177 11.6177 11.7413 11.7413 11.7942 11.7942 11.8374 11.8374 12.0679 12.0679 12.1633 12.1633 12.2254 12.2254 12.4337 12.4337 12.8466 12.8466 13.0393 13.0393 13.1267 13.1267 13.3988 13.3988 13.5454 13.5454 13.6128 13.6128 13.6587 13.6587 13.6864 13.6864 13.8151 13.8151 13.8906 13.8906 14.0341 14.0341 14.2395 14.2395 14.4963 14.4963 14.7020 14.7020 14.9015 14.9015 14.9286 14.9286 15.0114 15.0114 15.1709 15.1709 15.2213 15.2213 15.3338 15.3338 15.3532 15.3532 15.4060 15.4060 15.4599 15.4599 15.5210 15.5210 15.7044 15.7044 15.7532 15.7532 15.8409 15.8409 15.8598 15.8598 16.0061 16.0061 16.3124 16.3124 16.4357 16.4357 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 0.7204 0.7204 0.2605 0.2605 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.9144 ev ! total energy = -1539.19171005 Ry Harris-Foulkes estimate = -1539.19171006 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -593.56837277 Ry hartree contribution = 370.65208860 Ry xc contribution = -250.18725014 Ry ewald contribution = -1066.08740323 Ry smearing contrib. (-TS) = -0.00077251 Ry convergence has been achieved in 12 iterations Writing output data file V5Ge3B.save init_run : 5.01s CPU 5.20s WALL ( 1 calls) electrons : 199.30s CPU 202.20s WALL ( 1 calls) Called by init_run: wfcinit : 4.15s CPU 4.22s WALL ( 1 calls) potinit : 0.11s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 174.96s CPU 176.25s WALL ( 13 calls) sum_band : 21.52s CPU 22.32s WALL ( 13 calls) v_of_rho : 0.32s CPU 0.35s WALL ( 13 calls) v_h : 0.02s CPU 0.03s WALL ( 13 calls) v_xc : 0.30s CPU 0.32s WALL ( 13 calls) newd : 2.28s CPU 3.04s WALL ( 13 calls) mix_rho : 0.20s CPU 0.20s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 324 calls) cegterg : 172.44s CPU 173.59s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.24s WALL ( 156 calls) addusdens : 1.36s CPU 1.98s WALL ( 13 calls) Called by *egterg: h_psi : 88.56s CPU 89.55s WALL ( 949 calls) s_psi : 10.58s CPU 10.58s WALL ( 949 calls) g_psi : 0.07s CPU 0.09s WALL ( 781 calls) cdiaghg : 61.41s CPU 61.48s WALL ( 925 calls) cegterg:over : 6.53s CPU 6.56s WALL ( 781 calls) cegterg:upda : 4.37s CPU 4.37s WALL ( 781 calls) cegterg:last : 1.79s CPU 1.78s WALL ( 166 calls) cdiaghg:chol : 3.32s CPU 3.29s WALL ( 925 calls) cdiaghg:inve : 2.63s CPU 2.64s WALL ( 925 calls) cdiaghg:para : 5.22s CPU 5.27s WALL ( 1850 calls) Called by h_psi: h_psi:vloc : 71.19s CPU 72.25s WALL ( 949 calls) h_psi:vnl : 17.21s CPU 17.15s WALL ( 949 calls) add_vuspsi : 8.96s CPU 8.93s WALL ( 949 calls) General routines calbec : 11.00s CPU 11.02s WALL ( 1105 calls) fft : 0.79s CPU 0.86s WALL ( 397 calls) ffts : 0.06s CPU 0.04s WALL ( 104 calls) fftw : 77.16s CPU 78.12s WALL ( 410060 calls) interpolate : 0.22s CPU 0.27s WALL ( 104 calls) Parallel routines fft_scatter : 48.79s CPU 49.36s WALL ( 410561 calls) PWSCF : 3m30.54s CPU 3m36.41s WALL This run was terminated on: 23:14: 8 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=