Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:26: 4 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 band group 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 15 11 3 527 352 55 Max 16 12 4 532 370 64 Sum 1093 853 249 38049 26067 4233 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.6022 a.u. unit-cell volume = 617.1199 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 7.602179 celldm(2)= 1.000000 celldm(3)= 1.404609 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.404609 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.711942 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 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 I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1779855), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3559710), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1779855), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3559710), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1779855), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3559710), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1779855), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3559710), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1779855), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3559710), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1779855), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3559710), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1779855), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3559710), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1779855), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3559710), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1779855), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3559710), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1779855), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3559710), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 38049 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 26067 G-vectors FFT dimensions: ( 36, 36, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 100, 44) NL pseudopotentials 0.10 Mb ( 50, 136) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 530) G-vector shells 0.00 Mb ( 273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 100, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 35.99938, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 3.3 total cpu time spent up to now is 16.2 secs total energy = -312.22109231 Ry Harris-Foulkes estimate = -312.26428251 Ry estimated scf accuracy < 0.05864526 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.4 total cpu time spent up to now is 23.4 secs total energy = -312.19450475 Ry Harris-Foulkes estimate = -312.30711915 Ry estimated scf accuracy < 0.32876404 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 2.4 total cpu time spent up to now is 29.1 secs total energy = -312.25131924 Ry Harris-Foulkes estimate = -312.25506392 Ry estimated scf accuracy < 0.01007021 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.0 total cpu time spent up to now is 34.3 secs total energy = -312.25302391 Ry Harris-Foulkes estimate = -312.25316242 Ry estimated scf accuracy < 0.00045873 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 3.4 total cpu time spent up to now is 39.9 secs total energy = -312.25310697 Ry Harris-Foulkes estimate = -312.25310650 Ry estimated scf accuracy < 0.00000147 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 3.4 total cpu time spent up to now is 47.0 secs total energy = -312.25310827 Ry Harris-Foulkes estimate = -312.25310834 Ry estimated scf accuracy < 0.00000031 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-10, avg # of iterations = 1.9 total cpu time spent up to now is 51.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3283 PWs) bands (ev): -6.5212 -6.5212 -5.1915 -5.1915 1.5904 1.5904 3.9429 3.9429 3.9461 3.9461 4.3287 4.3287 4.3424 4.3424 4.4600 4.4600 5.0971 5.0971 5.8710 5.8710 5.9227 5.9227 6.3324 6.3324 6.3369 6.3369 6.5165 6.5165 6.7156 6.7156 6.9315 6.9315 8.1259 8.1259 8.5148 8.5148 9.8202 9.8202 10.7631 10.7631 11.4387 11.4387 12.7005 12.7005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1780 ( 3243 PWs) bands (ev): -6.3652 -6.3652 -5.4248 -5.4248 1.9585 1.9585 3.6065 3.6065 3.9051 3.9051 4.0886 4.0886 4.3948 4.3948 4.8099 4.8099 5.1009 5.1009 5.8961 5.8961 5.9455 5.9455 6.3451 6.3451 6.4025 6.4025 6.5915 6.5915 6.6649 6.6649 6.7820 6.7820 7.7290 7.7290 8.0538 8.0538 10.6703 10.6703 10.9380 10.9380 11.8317 11.8317 12.5831 12.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3560 ( 3264 PWs) bands (ev): -6.0318 -6.0318 -5.8320 -5.8320 2.8174 2.8174 2.8318 2.8318 3.7067 3.7067 3.9809 3.9809 4.5530 4.5530 5.0077 5.0077 5.1185 5.1185 5.8966 5.8966 5.9679 5.9679 6.3551 6.3551 6.5358 6.5358 6.6075 6.6075 6.7596 6.7596 6.7696 6.7696 7.3171 7.3171 7.5338 7.5338 11.3911 11.3911 11.6940 11.6940 11.8534 11.8534 12.3083 12.3083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3245 PWs) bands (ev): -6.3851 -6.3851 -5.2027 -5.2027 1.8023 1.8023 3.5404 3.5404 3.7346 3.7346 4.2126 4.2126 4.3089 4.3089 4.3666 4.3666 5.1783 5.1783 5.8023 5.8023 5.9587 5.9587 6.0783 6.0783 6.2613 6.2613 6.3730 6.3730 6.7606 6.7606 7.0995 7.0995 7.5591 7.5591 8.2277 8.2277 10.6971 10.6971 11.1877 11.1877 11.4636 11.4636 13.0327 13.0327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1780 ( 3251 PWs) bands (ev): -6.2416 -6.2416 -5.4013 -5.4013 2.0028 2.0028 3.2575 3.2575 3.8118 3.8118 4.0455 4.0455 4.3149 4.3149 4.6452 4.6452 5.1779 5.1779 5.8038 5.8038 5.9712 5.9712 6.1660 6.1660 6.2701 6.2701 6.4008 6.4008 6.7780 6.7780 6.8883 6.8883 7.5951 7.5951 7.9656 7.9656 10.7347 10.7347 11.4484 11.4484 12.0600 12.0600 13.1796 13.1796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3560 ( 3248 PWs) bands (ev): -5.9398 -5.9398 -5.7565 -5.7565 2.4314 2.4314 2.7197 2.7197 3.8178 3.8178 4.0364 4.0364 4.3763 4.3763 4.8243 4.8243 5.1768 5.1768 5.7973 5.7973 5.9821 5.9821 6.2475 6.2475 6.3034 6.3034 6.4359 6.4359 6.8550 6.8550 7.0229 7.0229 7.2784 7.2784 7.5074 7.5074 11.3807 11.3807 11.8370 11.8370 12.6121 12.6121 12.8743 12.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3248 PWs) bands (ev): -6.0273 -6.0273 -5.3049 -5.3049 2.3277 2.3277 2.8455 2.8455 3.0379 3.0379 4.0191 4.0191 4.3256 4.3256 4.3649 4.3649 5.3991 5.3991 5.6843 5.6843 5.8765 5.8765 6.0047 6.0047 6.0753 6.0753 6.1427 6.1427 6.8174 6.8174 6.9322 6.9322 7.0015 7.0015 7.8674 7.8674 11.4850 11.4850 11.7392 11.7392 12.1127 12.1127 13.5534 13.5534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1780 ( 3244 PWs) bands (ev): -5.9266 -5.9266 -5.4071 -5.4071 1.9084 1.9084 2.5317 2.5317 3.5900 3.5900 4.1098 4.1098 4.3284 4.3284 4.5198 4.5198 5.3946 5.3946 5.6820 5.6820 5.8794 5.8794 6.0167 6.0167 6.0792 6.0792 6.1482 6.1482 6.8151 6.8151 7.0992 7.0992 7.3496 7.3496 7.7917 7.7917 10.6098 10.6098 11.6633 11.6633 12.5670 12.5670 13.5700 13.5702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3560 ( 3250 PWs) bands (ev): -5.7278 -5.7278 -5.6080 -5.6080 1.7980 1.7980 2.1139 2.1139 4.0131 4.0131 4.1853 4.1853 4.3543 4.3543 4.6023 4.6023 5.3893 5.3893 5.6803 5.6803 5.8714 5.8714 6.0235 6.0235 6.0856 6.0856 6.1530 6.1530 7.1825 7.1825 7.2890 7.2890 7.3791 7.3791 7.5737 7.5737 10.6606 10.6606 10.9476 10.9476 13.0791 13.0791 13.4630 13.4630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3248 PWs) bands (ev): -5.6010 -5.6010 -5.6010 -5.6010 2.4879 2.4879 2.4879 2.4879 3.3790 3.3790 3.3790 3.3790 4.3521 4.3521 4.3521 4.3521 5.6407 5.6407 5.6407 5.6407 5.8656 5.8656 5.8656 5.8656 5.9563 5.9563 5.9563 5.9563 6.7413 6.7413 6.7413 6.7413 7.3940 7.3940 7.3940 7.3940 12.1603 12.1603 12.1603 12.1603 12.5873 12.5873 12.5873 12.5873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1780 ( 3244 PWs) bands (ev): -5.5858 -5.5858 -5.5858 -5.5858 1.9399 1.9399 1.9399 1.9399 3.9573 3.9573 3.9573 3.9573 4.3778 4.3778 4.3778 4.3778 5.6402 5.6402 5.6402 5.6402 5.8554 5.8554 5.8554 5.8554 5.9594 5.9594 5.9594 5.9594 7.0046 7.0046 7.0046 7.0046 7.4600 7.4600 7.4600 7.4600 11.1767 11.1767 11.1767 11.1767 12.9779 12.9779 12.9779 12.9779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3560 ( 3244 PWs) bands (ev): -5.5703 -5.5703 -5.5703 -5.5703 1.6169 1.6169 1.6169 1.6169 4.2040 4.2040 4.2040 4.2040 4.4903 4.4903 4.4903 4.4903 5.6385 5.6385 5.6385 5.6385 5.8464 5.8464 5.8464 5.8464 5.9588 5.9588 5.9588 5.9588 7.3414 7.3414 7.3414 7.3414 7.5940 7.5940 7.5940 7.5940 10.3278 10.3278 10.3278 10.3278 13.5350 13.5350 13.5350 13.5350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3253 PWs) bands (ev): -6.2545 -6.2545 -5.2022 -5.2022 2.0027 2.0027 3.3165 3.3165 3.4809 3.4809 4.0429 4.0429 4.2440 4.2440 4.4153 4.4153 5.2379 5.2379 5.7250 5.7250 5.8658 5.8658 5.9669 5.9669 6.1733 6.1733 6.2881 6.2881 6.7482 6.7482 7.1620 7.1620 7.4335 7.4335 7.7372 7.7372 11.1794 11.1794 11.3474 11.3474 11.8847 11.8847 12.9315 12.9315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1780 ( 3249 PWs) bands (ev): -6.1228 -6.1228 -5.3723 -5.3723 2.1002 2.1002 3.0882 3.0882 3.4763 3.4763 4.0814 4.0814 4.3054 4.3054 4.5053 4.5053 5.2317 5.2317 5.7514 5.7514 5.9504 5.9504 6.0232 6.0232 6.1736 6.1736 6.2936 6.2936 6.7541 6.7541 6.8940 6.8940 7.3085 7.3085 7.8674 7.8674 11.3130 11.3130 11.7931 11.7931 12.2673 12.2673 13.2870 13.2871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3560 ( 3244 PWs) bands (ev): -5.8503 -5.8503 -5.6826 -5.6826 2.3220 2.3220 2.7000 2.7000 3.6616 3.6616 3.9671 3.9671 4.2049 4.2049 4.7333 4.7333 5.2222 5.2222 5.7684 5.7684 5.9800 5.9800 6.1527 6.1527 6.1697 6.1697 6.3118 6.3118 6.7971 6.7971 6.9243 6.9243 7.0259 7.0259 7.8314 7.8314 11.6850 11.6850 12.2641 12.2641 12.3940 12.3940 13.3291 13.3291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3256 PWs) bands (ev): -5.9148 -5.9148 -5.2704 -5.2704 2.3934 2.3934 2.8190 2.8190 2.8660 2.8660 3.9405 3.9405 4.2630 4.2630 4.4397 4.4397 5.4185 5.4185 5.5835 5.5835 5.7833 5.7833 5.8433 5.8433 6.0811 6.0811 6.1699 6.1699 6.7000 6.7000 6.8856 6.8856 7.0236 7.0236 7.3697 7.3697 11.3530 11.3530 11.6942 11.6942 12.3543 12.3543 13.6679 13.6679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1780 ( 3255 PWs) bands (ev): -5.8236 -5.8236 -5.3599 -5.3599 2.0678 2.0678 2.5336 2.5336 3.2582 3.2582 4.0129 4.0129 4.3410 4.3410 4.4417 4.4417 5.3948 5.3948 5.6281 5.6281 5.8167 5.8167 5.8692 5.8692 6.0861 6.0861 6.1661 6.1661 6.6976 6.6976 6.7885 6.7885 7.2500 7.2500 7.5073 7.5073 11.1636 11.1636 11.8212 11.8212 12.3895 12.3895 13.5919 13.5919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3560 ( 3246 PWs) bands (ev): -5.6457 -5.6457 -5.5365 -5.5365 1.9215 1.9215 2.2714 2.2714 3.6734 3.6734 3.8098 3.8098 4.3011 4.3011 4.5886 4.5886 5.3744 5.3744 5.6722 5.6722 5.8341 5.8341 5.8996 5.8996 6.0909 6.0909 6.1634 6.1634 6.6405 6.6405 6.9131 6.9131 7.2116 7.2116 7.8348 7.8348 11.2153 11.2153 11.4060 11.4060 12.4852 12.4852 13.7587 13.7587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3244 PWs) bands (ev): -5.5228 -5.5228 -5.5223 -5.5223 2.3526 2.3526 2.3760 2.3760 3.4161 3.4161 3.5164 3.5164 4.3015 4.3015 4.3974 4.3974 5.5698 5.5698 5.5817 5.5817 5.7369 5.7369 5.7740 5.7740 6.0313 6.0313 6.0547 6.0547 6.6657 6.6657 6.6869 6.6869 7.0534 7.0534 7.0696 7.0696 11.8097 11.8097 11.8632 11.8633 12.6549 12.6549 12.6688 12.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1780 ( 3252 PWs) bands (ev): -5.5098 -5.5098 -5.5094 -5.5094 2.0289 2.0289 2.0388 2.0388 3.6920 3.6920 3.7207 3.7207 4.3873 4.3873 4.4015 4.4015 5.5608 5.5608 5.5765 5.5765 5.7512 5.7512 5.8041 5.8041 6.0328 6.0328 6.0553 6.0553 6.6643 6.6643 6.6987 6.6987 7.2993 7.2993 7.3432 7.3432 11.1541 11.1541 11.2384 11.2384 12.9910 12.9910 13.0177 13.0177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3560 ( 3248 PWs) bands (ev): -5.4966 -5.4966 -5.4962 -5.4962 1.7822 1.7822 1.8028 1.8028 3.7974 3.7974 3.9532 3.9532 4.3426 4.3426 4.4838 4.4838 5.5460 5.5460 5.5848 5.5848 5.7632 5.7632 5.8281 5.8281 6.0355 6.0355 6.0565 6.0565 6.6889 6.6889 6.7332 6.7332 7.4952 7.4952 7.5982 7.5982 11.0354 11.0354 11.2010 11.2010 12.6787 12.6787 12.7648 12.7648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3276 PWs) bands (ev): -5.6355 -5.6355 -5.2384 -5.2384 2.1397 2.1397 2.3277 2.3277 3.1886 3.1886 3.8754 3.8754 4.2975 4.2975 4.5387 4.5387 5.4967 5.4967 5.5102 5.5102 5.5607 5.5607 5.6915 5.6915 6.0545 6.0545 6.1599 6.1599 6.6482 6.6482 6.7714 6.7714 6.8235 6.8235 6.8991 6.8991 10.6338 10.6338 11.0429 11.0429 11.7588 11.7588 12.0846 12.0846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1780 ( 3257 PWs) bands (ev): -5.5750 -5.5750 -5.2888 -5.2888 2.2157 2.2157 2.3522 2.3522 2.9251 2.9251 3.8255 3.8255 4.2476 4.2476 4.4194 4.4194 5.4150 5.4150 5.5874 5.5874 5.6089 5.6089 5.7425 5.7425 6.0522 6.0522 6.1617 6.1617 6.4524 6.4524 6.6628 6.6628 6.9456 6.9456 7.2129 7.2129 10.9245 10.9245 11.5600 11.5600 11.9196 11.9196 13.0764 13.0764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3560 ( 3244 PWs) bands (ev): -5.4621 -5.4621 -5.3917 -5.3917 2.1152 2.1152 2.5501 2.5501 3.0212 3.0212 3.2789 3.2789 4.2184 4.2184 4.4345 4.4345 5.3845 5.3845 5.6178 5.6178 5.6457 5.6457 5.7858 5.7858 6.0496 6.0496 6.1628 6.1628 6.3221 6.3221 6.6410 6.6410 6.9734 6.9734 7.4918 7.4918 11.5888 11.5888 11.7822 11.7822 12.8582 12.8582 13.4306 13.4306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3278 PWs) bands (ev): -5.3546 -5.3546 -5.3541 -5.3541 1.9707 1.9707 1.9825 1.9825 3.6491 3.6491 3.7667 3.7667 4.3587 4.3587 4.4872 4.4872 5.4388 5.4388 5.4533 5.4533 5.6236 5.6236 5.7431 5.7431 6.0936 6.0936 6.1462 6.1462 6.4579 6.4579 6.4904 6.4904 6.8045 6.8045 6.8503 6.8503 10.7908 10.7908 10.8466 10.8466 11.0862 11.0862 11.1385 11.1385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1780 ( 3260 PWs) bands (ev): -5.3467 -5.3467 -5.3463 -5.3463 2.0740 2.0740 2.0876 2.0876 3.4352 3.4352 3.4693 3.4693 4.2851 4.2851 4.3141 4.3141 5.4585 5.4585 5.4911 5.4911 5.6127 5.6127 5.7360 5.7360 6.0836 6.0836 6.1360 6.1360 6.3609 6.3609 6.3616 6.3616 7.0250 7.0250 7.0445 7.0445 10.8606 10.8606 10.8979 10.8979 12.4344 12.4344 12.4442 12.4442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3560 ( 3248 PWs) bands (ev): -5.3388 -5.3388 -5.3385 -5.3385 2.1828 2.1828 2.2500 2.2500 3.1141 3.1141 3.2882 3.2882 4.1103 4.1103 4.2454 4.2454 5.4546 5.4546 5.4997 5.4997 5.6232 5.6232 5.7560 5.7560 6.0710 6.0710 6.1275 6.1275 6.2784 6.2784 6.2973 6.2973 7.1183 7.1183 7.1227 7.1227 12.1223 12.1223 12.3140 12.3140 12.5704 12.5704 12.7165 12.7165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3288 PWs) bands (ev): -5.2635 -5.2635 -5.2635 -5.2635 1.7368 1.7368 1.7368 1.7368 3.8684 3.8684 3.8684 3.8684 4.4786 4.4786 4.4786 4.4786 5.3249 5.3249 5.3249 5.3249 5.8497 5.8497 5.8497 5.8497 6.1430 6.1430 6.1430 6.1430 6.2841 6.2841 6.2841 6.2841 6.7658 6.7658 6.7658 6.7658 10.3748 10.3748 10.3748 10.3748 10.5118 10.5118 10.5118 10.5118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1780 ( 3264 PWs) bands (ev): -5.2588 -5.2588 -5.2588 -5.2588 1.9659 1.9659 1.9659 1.9659 3.6265 3.6265 3.6265 3.6265 4.0889 4.0889 4.0889 4.0889 5.4097 5.4097 5.4097 5.4097 5.7439 5.7439 5.7439 5.7439 6.0796 6.0796 6.0796 6.0796 6.1976 6.1976 6.1976 6.1976 6.9001 6.9001 6.9001 6.9001 11.2755 11.2755 11.2755 11.2755 11.4229 11.4229 11.4229 11.4229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3560 ( 3248 PWs) bands (ev): -5.2541 -5.2541 -5.2541 -5.2541 2.3969 2.3969 2.3969 2.3969 3.0465 3.0465 3.0465 3.0465 3.9051 3.9051 3.9051 3.9051 5.4514 5.4514 5.4514 5.4514 5.6630 5.6630 5.6630 5.6630 6.0174 6.0174 6.0174 6.0174 6.1845 6.1845 6.1845 6.1845 6.9633 6.9633 6.9633 6.9633 12.7264 12.7264 12.7264 12.7264 13.1465 13.1465 13.1465 13.1465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3378 ev ! total energy = -312.25310831 Ry Harris-Foulkes estimate = -312.25310831 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.05029434 Ry hartree contribution = 110.79906472 Ry xc contribution = -121.13997331 Ry ewald contribution = -156.86190537 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CuI.save init_run : 3.98s CPU 2.12s WALL ( 1 calls) electrons : 87.86s CPU 46.57s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 1.67s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 74.58s CPU 39.53s WALL ( 8 calls) sum_band : 11.60s CPU 6.16s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.13s CPU 0.07s WALL ( 8 calls) newd : 1.63s CPU 0.83s WALL ( 8 calls) mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.05s WALL ( 510 calls) cegterg : 73.54s CPU 39.00s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.26s CPU 1.67s WALL ( 240 calls) addusdens : 0.31s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 40.81s CPU 22.09s WALL ( 972 calls) s_psi : 1.65s CPU 0.93s WALL ( 972 calls) g_psi : 0.03s CPU 0.01s WALL ( 702 calls) cdiaghg : 28.38s CPU 14.50s WALL ( 912 calls) cegterg:over : 2.68s CPU 1.36s WALL ( 702 calls) cegterg:upda : 1.00s CPU 0.56s WALL ( 702 calls) cegterg:last : 0.41s CPU 0.25s WALL ( 240 calls) cdiaghg:chol : 1.02s CPU 0.51s WALL ( 912 calls) cdiaghg:inve : 0.32s CPU 0.15s WALL ( 912 calls) cdiaghg:para : 1.95s CPU 1.02s WALL ( 1824 calls) Called by h_psi: h_psi:vloc : 36.50s CPU 19.87s WALL ( 972 calls) h_psi:vnl : 4.29s CPU 2.21s WALL ( 972 calls) add_vuspsi : 2.68s CPU 1.33s WALL ( 972 calls) General routines calbec : 2.08s CPU 1.14s WALL ( 1212 calls) fft : 0.34s CPU 0.20s WALL ( 242 calls) ffts : 0.10s CPU 0.05s WALL ( 64 calls) fftw : 42.82s CPU 23.28s WALL ( 141068 calls) interpolate : 0.14s CPU 0.08s WALL ( 64 calls) Parallel routines fft_scatter : 32.61s CPU 17.55s WALL ( 141374 calls) PWSCF : 1m36.88s CPU 0m54.96s WALL This run was terminated on: 5:26:59 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=