Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:40:16 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 21 6 1300 877 138 Max 29 22 7 1307 908 145 Sum 1027 769 235 46935 32041 5067 bravais-lattice index = 14 lattice parameter (alat) = 7.8783 a.u. unit-cell volume = 761.7181 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.878268 celldm(2)= 1.000000 celldm(3)= 1.798753 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 1.798753 ) 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 0.555941 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Cu 11.00 63.54600 Cu( 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 ) ( 0.8993763 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8993763 ) 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 ) 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 ) ( 0.8993763 ) 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 ) ( 0.8993763 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8993763 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8993763 ) 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 ) 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 ) ( 0.8993763 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8993763 ) 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 ) 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 ) ( 0.8993763 ) 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 ) ( 0.8993763 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8993763 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8993763 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1853136), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1853136), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1853136), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1853136), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1853136), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1853136), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1853136), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 46935 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 32041 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 244, 88) NL pseudopotentials 0.43 Mb ( 122, 232) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1304) G-vector shells 0.00 Mb ( 620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 244, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.62 Mb ( 232, 2, 88) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 73.99721, renormalised to 74.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 3.1 total cpu time spent up to now is 8.0 secs total energy = -759.79246270 Ry Harris-Foulkes estimate = -759.98484026 Ry estimated scf accuracy < 0.25294214 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 3.5 total cpu time spent up to now is 11.4 secs total energy = -759.76335201 Ry Harris-Foulkes estimate = -760.17687687 Ry estimated scf accuracy < 1.12748881 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.2 secs total energy = -759.93767614 Ry Harris-Foulkes estimate = -759.93801259 Ry estimated scf accuracy < 0.00118728 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.8 total cpu time spent up to now is 18.1 secs total energy = -759.93788451 Ry Harris-Foulkes estimate = -759.93898467 Ry estimated scf accuracy < 0.00366996 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 2.3 total cpu time spent up to now is 20.9 secs total energy = -759.93840220 Ry Harris-Foulkes estimate = -759.93850409 Ry estimated scf accuracy < 0.00032176 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 2.1 total cpu time spent up to now is 23.1 secs total energy = -759.93844341 Ry Harris-Foulkes estimate = -759.93844512 Ry estimated scf accuracy < 0.00000738 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 3.4 total cpu time spent up to now is 26.5 secs total energy = -759.93844685 Ry Harris-Foulkes estimate = -759.93844729 Ry estimated scf accuracy < 0.00000082 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 28.9 secs total energy = -759.93844707 Ry Harris-Foulkes estimate = -759.93844713 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.1 total cpu time spent up to now is 31.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4033 PWs) bands (ev): -1.0396 -1.0396 0.1550 0.1550 3.9954 3.9954 5.6287 5.6287 5.6608 5.6608 5.9535 5.9535 6.0402 6.0402 6.4129 6.4129 6.5180 6.5180 6.7022 6.7022 6.7561 6.7561 6.7701 6.7701 6.7711 6.7711 6.8163 6.8163 6.8875 6.8875 6.9013 6.9013 7.1569 7.1569 7.3534 7.3534 7.6911 7.6911 7.7404 7.7404 7.8572 7.8572 7.8620 7.8620 7.9397 7.9397 7.9715 7.9715 7.9839 7.9839 7.9845 7.9845 8.0174 8.0174 8.0675 8.0675 8.1655 8.1655 8.1982 8.1982 8.2417 8.2417 8.4936 8.4936 8.5364 8.5364 11.6852 11.6852 11.7484 11.7484 12.0087 12.0087 12.0234 12.0234 12.1407 12.1407 12.4940 12.4940 12.5534 12.5534 12.8020 12.8020 14.0852 14.0852 14.2219 14.2219 14.7442 14.7442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1853 ( 4032 PWs) bands (ev): -0.8108 -0.8108 -0.2378 -0.2378 4.6597 4.6597 5.6980 5.6980 5.7373 5.7373 5.8088 5.8088 5.8577 5.8577 5.9233 5.9233 6.6399 6.6399 6.7311 6.7311 6.7687 6.7687 6.7889 6.7889 6.8452 6.8452 6.8650 6.8650 6.8864 6.8864 6.9504 6.9504 7.0609 7.0609 7.1879 7.1879 7.7764 7.7764 7.8204 7.8204 7.8345 7.8345 7.8483 7.8483 7.8526 7.8526 7.9775 7.9775 8.0337 8.0337 8.1213 8.1213 8.1240 8.1240 8.1344 8.1344 8.2047 8.2047 8.2470 8.2470 8.4129 8.4129 8.4370 8.4370 8.4527 8.4527 9.7082 9.7082 12.0059 12.0059 12.1111 12.1111 12.1804 12.1804 12.2134 12.2134 12.4474 12.4474 12.5089 12.5089 13.9407 13.9407 14.0502 14.0502 14.0813 14.0813 14.1608 14.1608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 4039 PWs) bands (ev): -0.7641 -0.7641 0.3769 0.3769 4.2385 4.2385 5.3868 5.3868 5.4752 5.4752 5.7526 5.7526 6.1218 6.1218 6.3644 6.3644 6.7191 6.7191 6.7434 6.7434 6.7594 6.7594 6.7983 6.7983 6.8376 6.8376 6.8898 6.8898 6.9544 6.9544 7.0401 7.0401 7.0861 7.0861 7.3406 7.3406 7.6260 7.6260 7.6680 7.6680 7.7275 7.7275 7.8130 7.8130 7.8442 7.8442 7.8858 7.8858 7.9122 7.9122 7.9721 7.9721 8.0168 8.0168 8.0660 8.0660 8.1342 8.1342 8.1781 8.1781 8.2130 8.2130 8.4363 8.4363 8.5136 8.5136 9.8686 9.8686 10.5987 10.5987 10.6795 10.6795 11.5332 11.5332 12.0915 12.0915 12.3652 12.3652 12.7600 12.7600 13.2799 13.2799 14.1601 14.1601 15.0276 15.0276 15.3928 15.3928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1853 ( 4016 PWs) bands (ev): -0.5419 -0.5419 0.0083 0.0083 4.7208 4.7208 5.2862 5.2862 5.6548 5.6548 5.8296 5.8296 6.0113 6.0113 6.0524 6.0524 6.6617 6.6617 6.7249 6.7249 6.7951 6.7951 6.8101 6.8101 6.8729 6.8729 6.8832 6.8832 6.9647 6.9647 7.0072 7.0072 7.0832 7.0832 7.1980 7.1980 7.7184 7.7184 7.7401 7.7401 7.7567 7.7567 7.7934 7.7934 7.8262 7.8262 7.9327 7.9327 8.0068 8.0068 8.0526 8.0526 8.1024 8.1024 8.1165 8.1165 8.1509 8.1509 8.1885 8.1885 8.3241 8.3241 8.4132 8.4132 8.4622 8.4622 9.7733 9.7733 10.0523 10.0523 10.4036 10.4036 10.9474 10.9474 11.6260 11.6260 12.5939 12.5939 12.7101 12.7101 13.9840 13.9840 14.9549 14.9549 15.2406 15.2406 15.2904 15.2904 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 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 4025 PWs) bands (ev): -0.0183 -0.0183 0.8913 0.8913 4.4852 4.4852 4.7000 4.7000 4.8604 4.8604 6.0308 6.0308 6.3277 6.3277 6.4582 6.4582 6.5033 6.5033 6.7185 6.7185 6.7557 6.7557 6.8830 6.8830 6.9906 6.9906 6.9991 6.9991 7.1075 7.1075 7.1222 7.1222 7.2279 7.2279 7.3545 7.3545 7.4706 7.4706 7.5245 7.5245 7.5601 7.5601 7.7161 7.7161 7.7486 7.7486 7.7745 7.7745 7.8005 7.8005 7.8785 7.8785 7.9789 7.9789 8.0128 8.0128 8.0678 8.0678 8.1436 8.1436 8.2553 8.2553 8.2986 8.2986 8.4723 8.4723 8.4966 8.4966 9.2209 9.2209 9.2904 9.2904 10.2847 10.2847 11.3461 11.3461 12.2722 12.2722 12.3909 12.3909 13.5226 13.5226 13.8004 13.8004 14.6104 14.6104 15.2763 15.2763 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 0.9933 0.9933 0.0000 0.0000 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 0.3849 0.1853 ( 4026 PWs) bands (ev): 0.1753 0.1753 0.6246 0.6246 4.2926 4.2926 4.5080 4.5080 5.5721 5.5721 6.0893 6.0893 6.1314 6.1314 6.3387 6.3387 6.6103 6.6103 6.6969 6.6969 6.7867 6.7867 6.8400 6.8400 6.8576 6.8576 6.9389 6.9389 7.1219 7.1219 7.1568 7.1568 7.2007 7.2007 7.2732 7.2732 7.5109 7.5109 7.5835 7.5835 7.6558 7.6558 7.6855 7.6855 7.8043 7.8043 7.8440 7.8440 7.9147 7.9147 7.9486 7.9486 8.0196 8.0196 8.0711 8.0711 8.1002 8.1002 8.1310 8.1310 8.1552 8.1552 8.3436 8.3436 8.4147 8.4147 8.6828 8.6828 9.1029 9.1029 9.7248 9.7248 9.9255 9.9255 10.6845 10.6845 11.9497 11.9497 12.4029 12.4029 12.7164 12.7164 14.2431 14.2431 15.5518 15.5518 15.6262 15.6262 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 0.0000 0.0000 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 ( 3998 PWs) bands (ev): 0.6556 0.6556 1.0795 1.0795 4.0097 4.0097 4.0532 4.0532 5.3104 5.3104 6.2416 6.2416 6.2802 6.2802 6.3291 6.3291 6.6095 6.6095 6.7077 6.7077 6.8929 6.8929 6.9356 6.9356 6.9528 6.9528 7.0246 7.0246 7.1116 7.1116 7.1981 7.1981 7.2851 7.2851 7.2961 7.2961 7.3689 7.3689 7.4270 7.4270 7.4563 7.4563 7.6226 7.6226 7.7343 7.7343 7.7885 7.7885 7.8273 7.8273 7.8978 7.8978 7.9957 7.9957 8.0355 8.0355 8.0795 8.0795 8.1055 8.1055 8.1388 8.1388 8.2653 8.2653 8.4313 8.4313 8.4883 8.4883 8.6142 8.6142 8.7085 8.7085 9.1563 9.1563 11.0962 11.0962 12.1593 12.1593 12.3522 12.3522 13.6862 13.6862 14.3170 14.3170 14.5849 14.5849 15.2688 15.2688 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 0.0000 0.0000 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 0.1853 ( 3990 PWs) bands (ev): 0.7799 0.7799 0.9993 0.9993 3.7769 3.7769 3.8535 3.8535 5.7073 5.7073 6.1060 6.1060 6.3766 6.3766 6.4272 6.4272 6.6197 6.6197 6.6664 6.6664 6.7426 6.7426 6.8335 6.8335 6.9701 6.9701 7.0142 7.0142 7.1025 7.1025 7.1614 7.1614 7.2127 7.2127 7.2542 7.2542 7.4198 7.4198 7.5301 7.5301 7.6230 7.6230 7.6606 7.6606 7.8061 7.8061 7.8100 7.8100 7.8357 7.8357 7.8940 7.8940 7.9153 7.9153 8.0667 8.0667 8.1051 8.1051 8.1160 8.1160 8.1518 8.1518 8.2031 8.2031 8.3205 8.3205 8.3955 8.3955 9.2581 9.2581 9.3115 9.3115 9.3800 9.3800 10.3643 10.3643 11.7641 11.7641 12.2196 12.2196 12.8230 12.8230 12.8615 12.8615 15.3699 15.3699 15.4423 15.4423 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 0.2980 0.2980 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 = 0.1667 0.2887-0.0000 ( 4031 PWs) bands (ev): -0.2494 -0.2494 0.7539 0.7539 4.6809 4.6809 4.8611 4.8611 5.0018 5.0018 5.8665 5.8665 6.2077 6.2077 6.3453 6.3453 6.6172 6.6172 6.7253 6.7253 6.8017 6.8017 6.8891 6.8891 6.9025 6.9025 6.9586 6.9586 7.0231 7.0231 7.1077 7.1077 7.2016 7.2016 7.3447 7.3447 7.4912 7.4912 7.5245 7.5245 7.6532 7.6532 7.6909 7.6909 7.8071 7.8071 7.8295 7.8295 7.8474 7.8474 7.8570 7.8570 7.9541 7.9541 8.0423 8.0423 8.0997 8.0997 8.1548 8.1548 8.2320 8.2320 8.3687 8.3687 8.4623 8.4623 8.9271 8.9271 9.0279 9.0279 9.8676 9.8676 10.4445 10.4445 10.9236 10.9236 13.0269 13.0269 13.0579 13.0579 13.9830 13.9830 14.0576 14.0576 14.5490 14.5490 14.8865 14.8865 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 0.0012 0.0012 0.0000 0.0000 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 = 0.1667 0.2887 0.1853 ( 4028 PWs) bands (ev): -0.0442 -0.0442 0.4465 0.4465 4.5737 4.5737 4.8422 4.8422 5.5043 5.5043 5.9704 5.9704 5.9938 5.9938 6.2461 6.2461 6.7025 6.7025 6.7213 6.7213 6.7247 6.7247 6.7785 6.7785 6.9041 6.9041 6.9770 6.9770 7.0394 7.0394 7.1312 7.1312 7.1891 7.1891 7.2573 7.2573 7.5365 7.5365 7.6185 7.6185 7.6914 7.6914 7.7890 7.7890 7.7979 7.7979 7.8589 7.8589 7.9109 7.9109 7.9618 7.9618 8.0163 8.0163 8.0815 8.0815 8.1175 8.1175 8.1369 8.1369 8.2073 8.2073 8.3356 8.3356 8.4740 8.4740 9.1433 9.1433 9.2618 9.2618 9.5934 9.5934 9.9673 9.9673 10.0045 10.0045 12.8896 12.8896 13.8285 13.8285 14.2527 14.2527 14.3459 14.3459 14.7064 14.7064 14.7963 14.7963 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 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 = 0.1667 0.4811-0.0000 ( 4001 PWs) bands (ev): 0.5580 0.5580 1.1276 1.1276 4.2770 4.2770 4.4309 4.4309 5.3346 5.3346 5.7999 5.7999 5.8149 5.8149 6.3179 6.3179 6.6731 6.6731 6.7300 6.7300 6.8017 6.8017 6.8796 6.8796 6.9499 6.9499 7.0079 7.0079 7.1495 7.1495 7.2167 7.2167 7.2744 7.2744 7.3148 7.3148 7.3728 7.3728 7.4255 7.4255 7.5941 7.5941 7.6209 7.6209 7.7405 7.7405 7.7662 7.7662 7.8340 7.8340 7.8898 7.8898 7.9571 7.9571 8.0009 8.0009 8.0234 8.0234 8.0895 8.0895 8.1441 8.1441 8.2231 8.2231 8.2845 8.2845 8.3853 8.3853 8.6789 8.6789 8.8101 8.8101 9.7580 9.7580 10.0138 10.0138 11.9073 11.9073 13.7536 13.7536 13.8231 13.8231 14.7949 14.7949 15.1475 15.1475 16.1650 16.1650 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 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 = 0.1667 0.4811 0.1853 ( 4000 PWs) bands (ev): 0.7037 0.7037 0.9942 0.9942 4.0838 4.0838 4.2251 4.2251 5.5021 5.5021 5.6465 5.6465 6.1658 6.1658 6.4365 6.4365 6.6437 6.6437 6.7043 6.7043 6.7724 6.7724 6.8446 6.8446 6.9641 6.9641 7.0250 7.0250 7.1301 7.1301 7.1913 7.1913 7.2349 7.2349 7.2818 7.2818 7.3850 7.3850 7.4693 7.4693 7.5914 7.5914 7.6496 7.6496 7.7450 7.7450 7.8469 7.8469 7.8936 7.8936 7.9187 7.9187 7.9602 7.9602 8.0232 8.0232 8.0514 8.0514 8.1038 8.1038 8.1555 8.1555 8.2301 8.2301 8.3195 8.3195 8.5034 8.5034 8.7378 8.7378 9.0383 9.0383 9.5365 9.5365 9.9564 9.9564 12.1353 12.1353 13.0972 13.0972 13.5153 13.5153 14.0035 14.0035 14.5630 14.5630 15.4670 15.4670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3990 PWs) bands (ev): 1.0678 1.0678 1.0678 1.0678 4.6730 4.6730 4.8626 4.8626 4.8965 4.8965 4.9107 4.9107 5.9317 5.9317 5.9666 5.9666 6.7516 6.7516 6.8035 6.8035 6.8182 6.8182 6.8397 6.8397 6.8421 6.8421 7.0383 7.0383 7.2002 7.2002 7.2169 7.2169 7.2440 7.2440 7.3336 7.3336 7.3381 7.3381 7.3420 7.3420 7.4993 7.4993 7.5248 7.5248 7.8367 7.8367 7.8707 7.8707 7.8725 7.8725 7.9281 7.9281 7.9877 7.9877 7.9925 7.9925 8.0254 8.0254 8.0756 8.0756 8.0996 8.0996 8.1517 8.1517 8.1640 8.1640 8.2416 8.2416 8.2906 8.2906 9.4996 9.4996 9.6004 9.6004 9.6359 9.6359 10.2956 10.2956 15.0589 15.0589 15.1119 15.1119 15.9762 15.9762 15.9865 15.9865 16.4798 16.4798 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 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1853 ( 4008 PWs) bands (ev): 1.1010 1.1010 1.1012 1.1012 4.4784 4.4784 4.4994 4.4994 4.7462 4.7462 4.8678 4.8678 6.3678 6.3678 6.3724 6.3724 6.6897 6.6897 6.6964 6.6964 6.8465 6.8465 6.9016 6.9016 6.9693 6.9693 7.0455 7.0455 7.0720 7.0720 7.1584 7.1584 7.2526 7.2526 7.3114 7.3114 7.3457 7.3457 7.3605 7.3605 7.4545 7.4545 7.5784 7.5784 7.8411 7.8411 7.8829 7.8829 7.8920 7.8920 7.9153 7.9153 7.9434 7.9434 8.0185 8.0185 8.0413 8.0413 8.0565 8.0565 8.1830 8.1830 8.2043 8.2043 8.2614 8.2614 8.3301 8.3301 8.3584 8.3584 8.7916 8.7916 9.8321 9.8321 9.8995 9.8995 11.7824 11.7824 13.0042 13.0042 13.0207 13.0207 14.2162 14.2162 16.9082 16.9082 17.0037 17.0037 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 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 10.3526 ev ! total energy = -759.93844709 Ry Harris-Foulkes estimate = -759.93844709 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -247.61830616 Ry hartree contribution = 224.03204713 Ry xc contribution = -281.01284677 Ry ewald contribution = -455.33924096 Ry smearing contrib. (-TS) = -0.00010033 Ry convergence has been achieved in 9 iterations Writing output data file Cu3Ge.save init_run : 1.15s CPU 1.36s WALL ( 1 calls) electrons : 27.84s CPU 28.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.03s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.46s CPU 23.99s WALL ( 10 calls) sum_band : 3.68s CPU 3.72s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.71s CPU 0.71s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 294 calls) cegterg : 22.30s CPU 22.72s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.00s WALL ( 140 calls) addusdens : 0.19s CPU 0.21s WALL ( 10 calls) Called by *egterg: h_psi : 12.77s CPU 13.06s WALL ( 537 calls) s_psi : 1.86s CPU 1.80s WALL ( 537 calls) g_psi : 0.05s CPU 0.03s WALL ( 383 calls) cdiaghg : 6.31s CPU 6.24s WALL ( 509 calls) cegterg:over : 0.90s CPU 0.91s WALL ( 383 calls) cegterg:upda : 0.54s CPU 0.62s WALL ( 383 calls) cegterg:last : 0.18s CPU 0.26s WALL ( 140 calls) cdiaghg:chol : 0.29s CPU 0.37s WALL ( 509 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 509 calls) cdiaghg:para : 0.46s CPU 0.47s WALL ( 1018 calls) Called by h_psi: h_psi:vloc : 9.53s CPU 9.85s WALL ( 537 calls) h_psi:vnl : 3.22s CPU 3.16s WALL ( 537 calls) add_vuspsi : 1.68s CPU 1.75s WALL ( 537 calls) General routines calbec : 2.06s CPU 1.92s WALL ( 677 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 10.65s CPU 11.04s WALL ( 159936 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.35s CPU 4.51s WALL ( 160320 calls) PWSCF : 31.25s CPU 33.04s WALL This run was terminated on: 17:40:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=