Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:41:38 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 43 31 9 1159 694 110 Max 44 32 11 1164 710 115 Sum 1573 1135 337 41823 25215 4063 bravais-lattice index = 14 lattice parameter (alat) = 9.4184 a.u. unit-cell volume = 597.6736 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 9.418394 celldm(2)= 1.000000 celldm(3)= 0.826043 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 0.826043 ) 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 1.210590 ) PseudoPot. # 1 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2017650), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4035301), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6052951), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.2017650), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.4035301), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.6052951), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.2017650), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.4035301), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.6052951), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.2017650), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.4035301), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.6052951), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.2017650), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.4035301), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.6052951), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.2017650), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.4035301), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.6052951), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.2017650), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.4035301), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.6052951), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 41823 G-vectors FFT dimensions: ( 50, 50, 40) Smooth grid: 25215 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 180, 80) NL pseudopotentials 0.28 Mb ( 90, 204) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1164) G-vector shells 0.00 Mb ( 541) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 180, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.50 Mb ( 204, 2, 80) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 65.99478, renormalised to 66.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 1.8 total cpu time spent up to now is 11.5 secs total energy = -697.01811167 Ry Harris-Foulkes estimate = -697.35166618 Ry estimated scf accuracy < 0.43200232 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.5 secs total energy = -696.96153274 Ry Harris-Foulkes estimate = -697.69393369 Ry estimated scf accuracy < 2.04758700 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 2.9 total cpu time spent up to now is 21.4 secs total energy = -697.26336101 Ry Harris-Foulkes estimate = -697.26958683 Ry estimated scf accuracy < 0.01131347 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 3.3 total cpu time spent up to now is 26.1 secs total energy = -697.26665050 Ry Harris-Foulkes estimate = -697.26801685 Ry estimated scf accuracy < 0.00345042 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 2.4 total cpu time spent up to now is 30.5 secs total energy = -697.26675163 Ry Harris-Foulkes estimate = -697.26822878 Ry estimated scf accuracy < 0.00654915 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs total energy = -697.26742499 Ry Harris-Foulkes estimate = -697.26745900 Ry estimated scf accuracy < 0.00013465 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 38.3 secs total energy = -697.26744775 Ry Harris-Foulkes estimate = -697.26744906 Ry estimated scf accuracy < 0.00000374 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 2.9 total cpu time spent up to now is 42.8 secs total energy = -697.26744872 Ry Harris-Foulkes estimate = -697.26744880 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 46.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -30.5445 -30.5445 -11.5415 -11.5415 -10.1131 -10.1131 -10.1005 -10.1005 3.6673 3.6673 7.1936 7.1936 7.9513 7.9513 7.9586 7.9586 8.0336 8.0336 8.0803 8.0803 8.1230 8.1230 8.1858 8.1858 8.2861 8.2861 8.3459 8.3459 8.4489 8.4489 8.7880 8.7880 8.7902 8.7902 9.0017 9.0017 9.1088 9.1088 9.2954 9.2954 9.5478 9.5478 9.5562 9.5562 9.7114 9.7114 9.7352 9.7352 9.8483 9.8483 9.8523 9.8523 9.9305 9.9305 10.4196 10.4196 10.4721 10.4721 10.6267 10.6267 11.8150 11.8150 12.1809 12.1809 12.2318 12.2318 12.3401 12.3401 13.0388 13.0388 13.6478 13.6478 13.6490 13.6490 15.3339 15.3339 15.3732 15.3732 17.8924 17.8924 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 0.8990 0.8990 0.1739 0.1739 0.0001 0.0001 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 0.2018 ( 3155 PWs) bands (ev): -30.5436 -30.5436 -11.5467 -11.5467 -10.1275 -10.1275 -10.0986 -10.0986 3.9405 3.9405 7.1978 7.1978 7.7391 7.7391 7.8725 7.8725 7.8922 7.8922 8.0955 8.0955 8.1495 8.1495 8.1914 8.1914 8.3369 8.3369 8.4013 8.4013 8.8120 8.8120 8.8690 8.8690 8.9855 8.9855 9.0092 9.0092 9.0930 9.0930 9.2622 9.2622 9.6447 9.6447 9.6623 9.6623 9.7504 9.7504 9.8005 9.8005 9.8675 9.8675 9.8695 9.8695 9.9557 9.9557 10.2450 10.2450 10.2942 10.2942 10.6189 10.6189 10.9068 10.9068 11.8495 11.8495 12.0672 12.0672 12.1124 12.1124 13.1395 13.1395 13.1419 13.1419 13.9446 13.9446 16.1372 16.1372 16.1904 16.1904 18.2100 18.2103 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 0.9993 0.9993 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 0.4035 ( 3125 PWs) bands (ev): -30.5418 -30.5418 -11.5575 -11.5575 -10.1554 -10.1554 -10.0947 -10.0947 4.7205 4.7205 6.9472 6.9472 7.3981 7.3981 7.7450 7.7450 7.7811 7.7811 8.1908 8.1908 8.3027 8.3027 8.3544 8.3544 8.5008 8.5008 8.5413 8.5413 8.8058 8.8058 8.8566 8.8566 9.0003 9.0003 9.0113 9.0113 9.1075 9.1075 9.4244 9.4244 9.6605 9.6605 9.7447 9.7447 9.7447 9.7447 9.7686 9.7686 9.8363 9.8363 9.9240 9.9240 9.9873 9.9873 10.0691 10.0691 10.1765 10.1765 10.1765 10.1765 10.6162 10.6162 11.7303 11.7303 11.7589 11.7589 11.9623 11.9623 12.5403 12.5403 12.5498 12.5498 15.1095 15.1095 17.1494 17.1494 17.3144 17.3144 17.3458 17.3458 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 k = 0.0000 0.0000-0.6053 ( 3172 PWs) bands (ev): -30.5409 -30.5409 -11.5632 -11.5632 -10.1691 -10.1691 -10.0928 -10.0928 5.6726 5.6726 6.1336 6.1336 7.2809 7.2809 7.6951 7.6951 7.7341 7.7341 8.2262 8.2262 8.3740 8.3740 8.4539 8.4539 8.6349 8.6349 8.6650 8.6650 8.7676 8.7676 8.8270 8.8270 8.9799 8.9799 9.0016 9.0016 9.0486 9.0486 9.0773 9.0773 9.3792 9.3792 9.5195 9.5195 9.7592 9.7592 9.8480 9.8480 9.9249 9.9249 10.0404 10.0404 10.0659 10.0659 10.1073 10.1073 10.4676 10.4676 10.5255 10.5255 10.6152 10.6152 11.4319 11.4319 11.4324 11.4324 12.0596 12.0596 12.3087 12.3087 12.3227 12.3227 16.1073 16.1073 16.3833 16.3833 16.9280 16.9280 16.9765 16.9765 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 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3147 PWs) bands (ev): -30.5443 -30.5443 -11.5432 -11.5432 -10.1146 -10.1146 -10.1042 -10.1042 3.9140 3.9140 7.2979 7.2979 7.6131 7.6131 8.0290 8.0290 8.0830 8.0830 8.1068 8.1068 8.1595 8.1595 8.2350 8.2350 8.2948 8.2948 8.3575 8.3575 8.4662 8.4662 8.7444 8.7444 8.8052 8.8052 8.9773 8.9773 9.1050 9.1050 9.3401 9.3401 9.5448 9.5448 9.5696 9.5696 9.6888 9.6888 9.7234 9.7234 9.8046 9.8046 9.8338 9.8338 9.9042 9.9042 10.1761 10.1761 10.3939 10.3939 10.4781 10.4781 10.7503 10.7503 12.1362 12.1362 12.3466 12.3466 12.5168 12.5168 13.5403 13.5403 13.8652 13.8652 14.0897 14.0897 15.2741 15.2741 15.6651 15.6651 18.0340 18.0340 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 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 0.2018 ( 3151 PWs) bands (ev): -30.5434 -30.5434 -11.5483 -11.5483 -10.1286 -10.1286 -10.1022 -10.1022 4.1797 4.1797 7.3155 7.3155 7.4927 7.4927 7.8996 7.8996 7.9860 7.9860 8.1408 8.1408 8.2170 8.2170 8.2606 8.2606 8.3362 8.3362 8.4128 8.4128 8.7344 8.7344 8.8618 8.8618 8.9194 8.9194 8.9838 8.9838 9.0564 9.0564 9.2977 9.2977 9.5682 9.5682 9.6246 9.6246 9.7041 9.7041 9.7978 9.7978 9.8570 9.8570 9.8709 9.8709 9.9100 9.9100 9.9732 9.9732 10.2357 10.2357 10.4702 10.4702 10.7087 10.7087 11.2728 11.2728 12.0608 12.0608 12.4391 12.4391 13.3849 13.3849 13.5712 13.5712 14.5482 14.5482 15.7581 15.7581 15.9428 15.9428 17.6462 17.6462 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 k = 0.0000 0.1925 0.4035 ( 3142 PWs) bands (ev): -30.5416 -30.5416 -11.5588 -11.5588 -10.1560 -10.1560 -10.0979 -10.0979 4.9368 4.9368 7.1160 7.1160 7.3469 7.3469 7.7489 7.7489 7.7844 7.7844 8.2200 8.2200 8.2935 8.2935 8.3700 8.3700 8.5399 8.5399 8.5947 8.5947 8.7077 8.7077 8.7760 8.7760 8.9650 8.9650 9.0989 9.0989 9.1488 9.1488 9.2119 9.2119 9.5333 9.5333 9.5981 9.5981 9.6815 9.6815 9.7464 9.7464 9.8094 9.8094 9.8967 9.8967 9.9987 9.9987 10.1293 10.1293 10.2470 10.2470 10.2840 10.2840 10.4611 10.4611 10.7076 10.7076 11.8783 11.8783 12.4434 12.4434 12.7429 12.7429 12.7698 12.7698 15.3031 15.3031 16.4314 16.4314 16.9197 16.9197 16.9539 16.9539 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 k = 0.0000 0.1925-0.6053 ( 3148 PWs) bands (ev): -30.5407 -30.5407 -11.5642 -11.5642 -10.1694 -10.1694 -10.0957 -10.0957 5.8309 5.8309 6.3694 6.3694 7.2985 7.2985 7.6726 7.6726 7.7228 7.7228 8.2728 8.2728 8.3006 8.3006 8.4425 8.4425 8.6124 8.6124 8.6427 8.6427 8.7441 8.7441 8.7978 8.7978 8.8769 8.8769 8.9837 8.9837 9.0614 9.0614 9.2355 9.2355 9.4103 9.4103 9.5517 9.5517 9.6563 9.6563 9.7334 9.7334 9.8522 9.8522 9.9199 9.9199 10.0305 10.0305 10.1218 10.1218 10.3349 10.3349 10.3906 10.3906 10.5314 10.5314 11.4417 11.4417 11.4474 11.4474 11.7591 11.7591 12.4849 12.4849 12.5000 12.5000 16.0837 16.0837 16.9925 16.9925 17.0632 17.0632 17.2665 17.2665 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 k = 0.0000 0.3849-0.0000 ( 3146 PWs) bands (ev): -30.5440 -30.5440 -11.5469 -11.5469 -10.1200 -10.1200 -10.1091 -10.1091 4.5954 4.5954 6.7757 6.7757 7.6083 7.6083 8.1030 8.1030 8.1202 8.1202 8.1593 8.1593 8.2156 8.2156 8.2627 8.2627 8.3998 8.3998 8.4647 8.4647 8.5426 8.5426 8.6542 8.6542 8.7860 8.7860 8.9622 8.9622 9.1118 9.1118 9.4383 9.4383 9.4756 9.4756 9.5748 9.5748 9.6318 9.6318 9.6491 9.6491 9.6916 9.6916 9.7433 9.7433 9.7830 9.7830 9.8371 9.8371 10.0070 10.0070 10.0764 10.0764 10.4635 10.4635 11.5890 11.5890 12.1360 12.1360 12.8092 12.8092 13.7596 13.7596 14.1388 14.1388 15.1311 15.1311 15.7764 15.7764 16.2665 16.2665 17.6380 17.6380 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 0.9959 0.9959 0.0000 0.0000 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 0.2018 ( 3139 PWs) bands (ev): -30.5431 -30.5431 -11.5515 -11.5515 -10.1315 -10.1315 -10.1085 -10.1085 4.8364 4.8364 6.8622 6.8622 7.6471 7.6471 7.9427 7.9427 8.0775 8.0775 8.1673 8.1673 8.2881 8.2881 8.3322 8.3322 8.4373 8.4373 8.4717 8.4717 8.6558 8.6558 8.7781 8.7781 8.8234 8.8234 8.9171 8.9171 9.0461 9.0461 9.3259 9.3259 9.4181 9.4181 9.4740 9.4740 9.5542 9.5542 9.6442 9.6442 9.6915 9.6915 9.8091 9.8091 9.8341 9.8341 9.9650 9.9650 10.0097 10.0097 10.0706 10.0706 10.3598 10.3598 11.7809 11.7809 11.8982 11.8982 12.1335 12.1335 13.8615 13.8615 13.9567 13.9567 14.8624 14.8624 15.3226 15.3226 16.1836 16.1836 17.7489 17.7489 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 0.9966 0.9966 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 0.4035 ( 3147 PWs) bands (ev): -30.5413 -30.5413 -11.5612 -11.5612 -10.1573 -10.1573 -10.1039 -10.1039 5.5138 5.5138 7.0721 7.0721 7.5646 7.5646 7.7625 7.7625 7.8843 7.8843 8.0862 8.0862 8.3260 8.3260 8.4721 8.4721 8.5006 8.5006 8.6457 8.6457 8.6946 8.6946 8.7361 8.7361 8.8405 8.8405 8.9610 8.9610 9.0903 9.0903 9.1933 9.1933 9.2764 9.2764 9.3735 9.3735 9.5902 9.5902 9.6200 9.6200 9.7049 9.7049 9.8275 9.8275 9.8864 9.8864 9.9718 9.9718 10.1113 10.1113 10.1705 10.1705 10.3707 10.3707 10.7428 10.7428 12.2107 12.2107 12.2449 12.2449 12.7686 12.7686 13.2825 13.2825 15.0604 15.0604 15.6399 15.6399 15.9958 15.9958 17.7128 17.7128 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 0.4985 0.4985 0.0743 0.0743 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 0.3849-0.6053 ( 3134 PWs) bands (ev): -30.5404 -30.5404 -11.5662 -11.5662 -10.1701 -10.1701 -10.1014 -10.1014 6.2338 6.2338 6.9475 6.9475 7.3294 7.3294 7.6302 7.6302 7.7020 7.7020 8.0781 8.0781 8.3625 8.3625 8.5072 8.5072 8.5499 8.5499 8.6649 8.6649 8.6761 8.6761 8.7321 8.7321 8.8166 8.8166 8.9288 8.9288 9.1121 9.1121 9.2735 9.2735 9.3166 9.3166 9.4015 9.4015 9.5417 9.5417 9.5959 9.5959 9.7671 9.7671 9.7820 9.7820 9.9463 9.9463 10.0160 10.0160 10.0677 10.0677 10.2877 10.2877 10.5136 10.5136 10.6998 10.6998 11.2192 11.2192 12.5480 12.5480 12.7352 12.7352 12.9811 12.9811 15.1697 15.1697 15.7940 15.7940 16.3525 16.3525 16.8362 16.8362 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 k = 0.0000-0.5774 0.0000 ( 3152 PWs) bands (ev): -30.5438 -30.5438 -11.5487 -11.5487 -10.1238 -10.1238 -10.1104 -10.1104 5.3118 5.3118 6.0113 6.0113 7.8663 7.8663 7.9948 7.9948 8.1398 8.1398 8.1520 8.1520 8.1995 8.1995 8.2890 8.2890 8.4360 8.4360 8.5633 8.5633 8.5924 8.5924 8.7033 8.7033 8.8157 8.8157 9.0094 9.0094 9.1959 9.1959 9.2564 9.2564 9.3563 9.3563 9.4882 9.4882 9.5270 9.5270 9.6256 9.6256 9.6518 9.6518 9.6616 9.6616 9.7636 9.7636 9.8220 9.8220 9.8296 9.8296 9.9239 9.9239 10.4638 10.4638 11.3311 11.3311 12.1758 12.1758 12.9507 12.9507 13.7603 13.7603 14.2199 14.2199 15.0651 15.0651 16.4785 16.4785 16.4941 16.4941 17.2691 17.2691 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 0.9282 0.9282 0.0000 0.0000 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 0.2018 ( 3152 PWs) bands (ev): -30.5429 -30.5429 -11.5531 -11.5531 -10.1334 -10.1334 -10.1112 -10.1112 5.5059 5.5059 6.2099 6.2099 7.9288 7.9288 7.9596 7.9596 7.9685 7.9685 8.1264 8.1264 8.3506 8.3506 8.3739 8.3739 8.4761 8.4761 8.5930 8.5930 8.6155 8.6155 8.6305 8.6305 8.8254 8.8254 9.0040 9.0040 9.1350 9.1350 9.1647 9.1647 9.2582 9.2582 9.3947 9.3947 9.4593 9.4593 9.5455 9.5455 9.6839 9.6839 9.7610 9.7610 9.7913 9.7913 9.8336 9.8336 9.9215 9.9215 10.0584 10.0584 10.3509 10.3509 11.6451 11.6451 12.2006 12.2006 12.2621 12.2621 13.4241 13.4241 14.3579 14.3579 14.6962 14.6962 14.9112 14.9112 16.9193 16.9193 17.6522 17.6522 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 0.6758 0.6758 0.0222 0.0222 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 0.4035 ( 3158 PWs) bands (ev): -30.5411 -30.5411 -11.5624 -11.5624 -10.1581 -10.1581 -10.1068 -10.1068 6.0360 6.0360 6.7299 6.7299 7.7608 7.7608 7.8911 7.8911 7.9185 7.9185 8.0814 8.0814 8.2595 8.2595 8.3430 8.3430 8.5667 8.5667 8.5881 8.5881 8.6697 8.6697 8.7650 8.7650 8.8324 8.8324 8.9235 8.9235 9.0211 9.0211 9.0787 9.0787 9.1763 9.1763 9.2906 9.2906 9.4571 9.4571 9.6487 9.6487 9.6755 9.6755 9.7171 9.7171 9.8474 9.8474 9.8909 9.8909 10.0528 10.0528 10.1145 10.1145 10.3841 10.3841 11.1531 11.1531 11.8960 11.8960 12.4108 12.4108 12.5559 12.5559 13.9073 13.9073 14.6527 14.6527 14.7465 14.7465 16.5546 16.5546 17.0121 17.0121 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 k = 0.0000-0.5774-0.6053 ( 3132 PWs) bands (ev): -30.5403 -30.5403 -11.5672 -11.5672 -10.1705 -10.1705 -10.1041 -10.1041 6.5165 6.5165 7.2246 7.2246 7.4878 7.4878 7.6330 7.6330 7.6841 7.6841 7.9706 7.9706 8.3616 8.3616 8.4175 8.4175 8.5640 8.5640 8.6183 8.6183 8.7226 8.7226 8.7778 8.7778 8.8305 8.8305 8.8774 8.8774 8.9462 8.9462 9.0817 9.0817 9.1520 9.1520 9.2975 9.2975 9.5381 9.5381 9.6489 9.6489 9.7072 9.7072 9.7257 9.7257 9.8751 9.8751 9.9585 9.9585 10.0795 10.0795 10.4159 10.4159 10.5123 10.5123 10.5365 10.5365 10.8763 10.8763 12.8314 12.8314 13.2250 13.2250 13.2669 13.2669 14.6053 14.6053 14.8160 14.8160 16.3520 16.3520 16.4429 16.4429 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 k = 0.1667 0.2887-0.0000 ( 3132 PWs) bands (ev): -30.5440 -30.5440 -11.5459 -11.5459 -10.1177 -10.1177 -10.1088 -10.1088 4.3790 4.3790 7.0764 7.0764 7.4818 7.4818 8.1131 8.1131 8.1302 8.1302 8.1655 8.1655 8.1901 8.1901 8.2446 8.2446 8.3585 8.3585 8.4396 8.4396 8.4813 8.4813 8.6559 8.6559 8.8171 8.8171 8.9579 8.9579 9.1158 9.1158 9.4064 9.4064 9.5032 9.5032 9.5814 9.5814 9.6459 9.6459 9.6914 9.6914 9.7230 9.7230 9.7925 9.7925 9.8169 9.8169 9.8797 9.8797 10.0269 10.0269 10.3834 10.3834 10.4627 10.4627 11.1912 11.1912 12.6789 12.6789 12.7691 12.7691 13.7407 13.7407 14.0281 14.0281 14.9935 14.9935 15.3212 15.3212 16.3188 16.3188 17.6425 17.6425 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 0.0000 0.0000 0.0000 0.0000 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 0.2018 ( 3151 PWs) bands (ev): -30.5432 -30.5432 -11.5507 -11.5507 -10.1304 -10.1304 -10.1073 -10.1073 4.6289 4.6289 7.0963 7.0963 7.5220 7.5220 7.9289 7.9289 8.1038 8.1038 8.1839 8.1839 8.2914 8.2914 8.3111 8.3111 8.3544 8.3544 8.4273 8.4273 8.6982 8.6982 8.7841 8.7841 8.8619 8.8619 8.9138 8.9138 9.0467 9.0467 9.3558 9.3558 9.4614 9.4614 9.5238 9.5238 9.5776 9.5776 9.6571 9.6571 9.7396 9.7396 9.8251 9.8251 9.8729 9.8729 9.9653 9.9653 10.0091 10.0091 10.3200 10.3200 10.4078 10.4078 11.2229 11.2229 11.7523 11.7523 12.8059 12.8059 13.4458 13.4458 14.4249 14.4249 14.5816 14.5816 15.6560 15.6560 15.8479 15.8479 17.7413 17.7413 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 k = 0.1667 0.2887 0.4035 ( 3141 PWs) bands (ev): -30.5414 -30.5414 -11.5606 -11.5606 -10.1569 -10.1569 -10.1025 -10.1025 5.3361 5.3361 7.1931 7.1931 7.4046 7.4046 7.7834 7.7834 7.8201 7.8201 8.1601 8.1601 8.3251 8.3251 8.3679 8.3679 8.5772 8.5772 8.6368 8.6368 8.6883 8.6883 8.7127 8.7127 8.8964 8.8964 9.0223 9.0223 9.1090 9.1090 9.2429 9.2429 9.3184 9.3184 9.4208 9.4208 9.5951 9.5951 9.6681 9.6681 9.7292 9.7292 9.8583 9.8583 9.9211 9.9211 10.0816 10.0816 10.1869 10.1869 10.2426 10.2426 10.3971 10.3971 10.5684 10.5684 11.6520 11.6520 12.5587 12.5587 12.6974 12.6974 13.4852 13.4852 15.1736 15.1736 15.6892 15.6892 16.2200 16.2200 17.8089 17.8090 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 k = 0.1667 0.2887-0.6053 ( 3140 PWs) bands (ev): -30.5405 -30.5405 -11.5657 -11.5657 -10.1698 -10.1698 -10.1001 -10.1001 6.1220 6.1220 6.7786 6.7786 7.3180 7.3180 7.5964 7.5964 7.7417 7.7417 8.1398 8.1398 8.3586 8.3586 8.4084 8.4084 8.5604 8.5604 8.6432 8.6432 8.6928 8.6928 8.7984 8.7984 8.8783 8.8783 8.9440 8.9440 9.0639 9.0639 9.3749 9.3749 9.4120 9.4120 9.4255 9.4255 9.5149 9.5149 9.6592 9.6592 9.7779 9.7779 9.8186 9.8186 9.9344 9.9344 9.9894 9.9894 10.2577 10.2577 10.3740 10.3740 10.3861 10.3861 10.8518 10.8518 11.4232 11.4232 12.1102 12.1102 12.2545 12.2545 13.2789 13.2789 15.3872 15.3872 16.3313 16.3313 16.4695 16.4695 16.9859 16.9859 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 0.9994 0.9994 0.0381 0.0381 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 ( 3154 PWs) bands (ev): -30.5438 -30.5438 -11.5487 -11.5487 -10.1216 -10.1216 -10.1126 -10.1126 5.1661 5.1661 6.2971 6.2971 7.7694 7.7694 8.0259 8.0259 8.1075 8.1075 8.1690 8.1690 8.1837 8.1837 8.2657 8.2657 8.4909 8.4909 8.5041 8.5041 8.5893 8.5893 8.6794 8.6794 8.7929 8.7929 8.9755 8.9755 9.1394 9.1394 9.2794 9.2794 9.4220 9.4220 9.4868 9.4868 9.5789 9.5789 9.6170 9.6170 9.6396 9.6396 9.6927 9.6927 9.7631 9.7631 9.8022 9.8022 9.8283 9.8283 10.0401 10.0401 10.4630 10.4630 10.7526 10.7526 12.7376 12.7376 13.0990 13.0990 13.8415 13.8415 14.1297 14.1297 14.5691 14.5691 16.6577 16.6577 17.1372 17.1372 17.3593 17.3593 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 0.0000 0.0000 0.0000 0.0000 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 0.2018 ( 3154 PWs) bands (ev): -30.5429 -30.5429 -11.5531 -11.5531 -10.1324 -10.1324 -10.1123 -10.1123 5.3792 5.3792 6.4447 6.4447 7.8197 7.8197 7.9704 7.9704 8.0296 8.0296 8.1432 8.1432 8.3490 8.3490 8.3692 8.3692 8.4526 8.4526 8.5001 8.5001 8.5873 8.5873 8.6868 8.6868 8.8477 8.8477 8.9755 8.9755 9.0706 9.0706 9.1396 9.1396 9.3294 9.3294 9.3748 9.3748 9.5164 9.5164 9.6105 9.6105 9.6623 9.6623 9.7753 9.7753 9.8219 9.8219 9.8562 9.8562 9.9795 9.9795 10.0545 10.0545 10.3544 10.3544 10.8754 10.8754 12.2732 12.2732 12.8207 12.8207 13.7199 13.7199 14.0119 14.0119 14.4380 14.4380 15.6469 15.6469 16.6027 16.6027 17.9150 17.9150 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 0.0099 0.0099 0.0000 0.0000 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 0.4035 ( 3144 PWs) bands (ev): -30.5411 -30.5411 -11.5624 -11.5624 -10.1577 -10.1577 -10.1072 -10.1072 5.9691 5.9691 6.8356 6.8356 7.7488 7.7488 7.8358 7.8358 7.9579 7.9579 8.0175 8.0175 8.2677 8.2677 8.3344 8.3344 8.5189 8.5189 8.6049 8.6049 8.6843 8.6843 8.7634 8.7634 8.8430 8.8430 8.9444 8.9444 9.0183 9.0183 9.1566 9.1566 9.2140 9.2140 9.3418 9.3418 9.4817 9.4817 9.6137 9.6137 9.6666 9.6666 9.7667 9.7667 9.9010 9.9010 9.9660 9.9660 10.0753 10.0753 10.1182 10.1182 10.2991 10.2991 11.0394 11.0394 11.4523 11.4523 12.0727 12.0727 13.1193 13.1193 13.9097 13.9097 14.6317 14.6317 15.3679 15.3679 16.0912 16.0912 17.0819 17.0819 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 k = 0.1667 0.4811-0.6053 ( 3148 PWs) bands (ev): -30.5403 -30.5403 -11.5672 -11.5672 -10.1703 -10.1703 -10.1044 -10.1044 6.5570 6.5570 7.2400 7.2400 7.3675 7.3675 7.4444 7.4444 7.7855 7.7855 7.9931 7.9931 8.3677 8.3677 8.3992 8.3992 8.5179 8.5179 8.5549 8.5549 8.7589 8.7589 8.7951 8.7951 8.8596 8.8596 8.9739 8.9739 9.0128 9.0128 9.1291 9.1291 9.2555 9.2555 9.3858 9.3858 9.5392 9.5392 9.6554 9.6554 9.6803 9.6803 9.7597 9.7597 9.8974 9.8974 9.9563 9.9563 10.0644 10.0644 10.3483 10.3483 10.4369 10.4369 10.5415 10.5415 11.1049 11.1049 12.2483 12.2483 12.3893 12.3893 14.0187 14.0187 14.7445 14.7445 15.3786 15.3786 16.2058 16.2058 16.3605 16.3605 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 0.0592 0.0592 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 ( 3180 PWs) bands (ev): -30.5437 -30.5437 -11.5496 -11.5496 -10.1187 -10.1187 -10.1181 -10.1181 5.7998 5.7998 5.8259 5.8259 7.8456 7.8456 7.9212 7.9212 7.9689 7.9689 8.1687 8.1687 8.2233 8.2233 8.3558 8.3558 8.3566 8.3566 8.6046 8.6046 8.7023 8.7023 8.7064 8.7064 8.7815 8.7815 8.8915 8.8915 8.9772 8.9772 9.3582 9.3582 9.4325 9.4325 9.4717 9.4717 9.5045 9.5045 9.6136 9.6136 9.6142 9.6142 9.6542 9.6542 9.7511 9.7511 9.7754 9.7754 9.9317 9.9317 9.9343 9.9343 10.3767 10.3767 10.4632 10.4632 12.9961 12.9961 13.7238 13.7238 13.7332 13.7332 13.9736 13.9736 13.9938 13.9938 17.5388 17.5388 17.5538 17.5538 18.1791 18.1792 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 0.0000 0.0000 0.0000 0.0000 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 0.2018 ( 3165 PWs) bands (ev): -30.5428 -30.5428 -11.5539 -11.5539 -10.1319 -10.1319 -10.1151 -10.1151 5.9768 5.9768 6.0006 6.0006 7.8880 7.8880 7.9778 7.9778 8.0178 8.0178 8.0334 8.0334 8.4304 8.4304 8.4408 8.4408 8.4680 8.4680 8.5139 8.5139 8.5159 8.5159 8.5808 8.5808 8.8795 8.8795 8.8822 8.8822 8.9765 8.9765 9.2319 9.2319 9.2699 9.2699 9.3360 9.3360 9.5388 9.5388 9.6065 9.6065 9.6503 9.6503 9.8303 9.8303 9.8432 9.8432 9.8663 9.8663 9.9274 9.9274 9.9935 9.9935 10.3524 10.3524 10.4269 10.4269 12.9366 12.9366 12.9530 12.9530 13.0251 13.0251 14.2377 14.2377 14.2575 14.2575 16.4172 16.4172 16.4511 16.4511 17.9703 17.9703 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 0.0000 0.0000 0.0000 0.0000 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 0.4035 ( 3144 PWs) bands (ev): -30.5411 -30.5411 -11.5630 -11.5630 -10.1576 -10.1576 -10.1091 -10.1091 6.4669 6.4669 6.4831 6.4831 7.8578 7.8578 7.8860 7.8860 7.9123 7.9123 7.9923 7.9923 8.2552 8.2552 8.2696 8.2696 8.4462 8.4462 8.5752 8.5752 8.5941 8.5941 8.8243 8.8243 8.8760 8.8760 8.9541 8.9541 9.0610 9.0610 9.1091 9.1091 9.2564 9.2564 9.3425 9.3425 9.5481 9.5481 9.5775 9.5775 9.6448 9.6448 9.7971 9.7971 9.8911 9.8911 10.0433 10.0433 10.0487 10.0487 10.0762 10.0762 10.1311 10.1311 10.8759 10.8759 11.6766 11.6766 11.6945 11.6945 12.8034 12.8034 14.6201 14.6201 14.6460 14.6460 15.6649 15.6649 15.6810 15.6810 16.6274 16.6274 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 k = 0.3333 0.5774-0.6053 ( 3126 PWs) bands (ev): -30.5402 -30.5402 -11.5677 -11.5677 -10.1702 -10.1702 -10.1061 -10.1061 7.0204 7.0204 7.0278 7.0278 7.3327 7.3327 7.3682 7.3682 7.8394 7.8394 7.9756 7.9756 8.3796 8.3796 8.4413 8.4413 8.4529 8.4529 8.5008 8.5008 8.5415 8.5415 8.8587 8.8587 8.9460 8.9460 9.0342 9.0342 9.0619 9.0619 9.1327 9.1327 9.3497 9.3497 9.5295 9.5295 9.5851 9.5851 9.6138 9.6138 9.7247 9.7247 9.7267 9.7267 9.7870 9.7870 9.8418 9.8418 10.1160 10.1160 10.1942 10.1942 10.2547 10.2547 10.9528 10.9528 10.9642 10.9642 11.7167 11.7167 12.0574 12.0574 15.0086 15.0086 15.0553 15.0553 15.1955 15.1955 15.2191 15.2191 16.3544 16.3544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2106 ev ! total energy = -697.26744876 Ry Harris-Foulkes estimate = -697.26744876 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.66415274 Ry hartree contribution = 190.28385969 Ry xc contribution = -240.88260616 Ry ewald contribution = -439.00433521 Ry smearing contrib. (-TS) = -0.00021435 Ry convergence has been achieved in 9 iterations Writing output data file YCu5.save init_run : 1.74s CPU 1.86s WALL ( 1 calls) electrons : 40.63s CPU 42.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.57s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.72s CPU 34.75s WALL ( 10 calls) sum_band : 6.12s CPU 6.24s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.78s CPU 0.80s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 588 calls) cegterg : 32.18s CPU 32.75s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.91s WALL ( 280 calls) addusdens : 0.32s CPU 0.32s WALL ( 10 calls) Called by *egterg: h_psi : 19.62s CPU 19.99s WALL ( 1025 calls) s_psi : 2.18s CPU 2.13s WALL ( 1025 calls) g_psi : 0.02s CPU 0.03s WALL ( 717 calls) cdiaghg : 8.72s CPU 8.94s WALL ( 969 calls) cegterg:over : 1.19s CPU 1.09s WALL ( 717 calls) cegterg:upda : 0.68s CPU 0.73s WALL ( 717 calls) cegterg:last : 0.34s CPU 0.33s WALL ( 280 calls) cdiaghg:chol : 0.50s CPU 0.53s WALL ( 969 calls) cdiaghg:inve : 0.32s CPU 0.35s WALL ( 969 calls) cdiaghg:para : 0.58s CPU 0.62s WALL ( 1938 calls) Called by h_psi: h_psi:vloc : 15.10s CPU 15.37s WALL ( 1025 calls) h_psi:vnl : 4.45s CPU 4.57s WALL ( 1025 calls) add_vuspsi : 2.52s CPU 2.60s WALL ( 1025 calls) General routines calbec : 2.60s CPU 2.67s WALL ( 1305 calls) fft : 0.09s CPU 0.07s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 16.93s CPU 17.15s WALL ( 275280 calls) interpolate : 0.04s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 7.20s CPU 7.28s WALL ( 275664 calls) PWSCF : 45.69s CPU 49.11s WALL This run was terminated on: 17:42:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=