Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:35 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 71 53 15 3047 1989 299 Max 72 54 16 3052 2006 304 Sum 2561 1933 553 109793 71907 10813 bravais-lattice index = 14 lattice parameter (alat) = 8.7116 a.u. unit-cell volume = 744.3303 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.711637 celldm(2)= 1.000000 celldm(3)= 1.125813 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 1.125813 ) 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 0.888247 ) PseudoPot. # 1 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Au 11.00 196.96660 Au( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 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 ) ( 0 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 ) ( 0 -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 = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1776493), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3552987), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1776493), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3552987), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1776493), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3552987), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1776493), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3552987), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1776493), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3552987), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1776493), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3552987), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1776493), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3552987), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1776493), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3552987), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1776493), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3552987), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1776493), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3552987), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 109793 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 71907 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 506, 36) NL pseudopotentials 0.48 Mb ( 253, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3049) G-vector shells 0.01 Mb ( 1385) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 506, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 124, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 27.96162, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 73.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 8.1 secs total energy = -148.60126969 Ry Harris-Foulkes estimate = -149.74799811 Ry estimated scf accuracy < 1.42240140 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 3.9 total cpu time spent up to now is 12.5 secs total energy = -148.79303099 Ry Harris-Foulkes estimate = -149.88855258 Ry estimated scf accuracy < 2.28101830 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 2.1 total cpu time spent up to now is 16.1 secs total energy = -149.31243874 Ry Harris-Foulkes estimate = -149.31949675 Ry estimated scf accuracy < 0.01614038 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-05, avg # of iterations = 7.3 total cpu time spent up to now is 22.0 secs total energy = -149.32263376 Ry Harris-Foulkes estimate = -149.32573812 Ry estimated scf accuracy < 0.00699332 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 3.3 total cpu time spent up to now is 25.8 secs total energy = -149.32376636 Ry Harris-Foulkes estimate = -149.32413147 Ry estimated scf accuracy < 0.00089572 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 4.9 total cpu time spent up to now is 30.3 secs total energy = -149.32398604 Ry Harris-Foulkes estimate = -149.32400267 Ry estimated scf accuracy < 0.00004952 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -149.32399335 Ry Harris-Foulkes estimate = -149.32399895 Ry estimated scf accuracy < 0.00001261 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 2.5 total cpu time spent up to now is 37.8 secs total energy = -149.32399557 Ry Harris-Foulkes estimate = -149.32399582 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 4.0 total cpu time spent up to now is 42.6 secs total energy = -149.32399595 Ry Harris-Foulkes estimate = -149.32399598 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 2.0 total cpu time spent up to now is 46.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9059 PWs) bands (ev): -15.0672 -15.0672 -9.0346 -9.0346 -3.8247 -3.8247 -2.4908 -2.4908 -2.3452 -2.3452 -2.3338 -2.3338 -0.2840 -0.2840 0.5067 0.5067 0.5096 0.5096 1.6870 1.6870 1.9112 1.9112 2.2742 2.2742 2.3524 2.3524 2.4844 2.4844 8.5830 8.5830 8.9074 8.9074 10.2174 10.2186 10.4256 10.4264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1776 ( 8996 PWs) bands (ev): -15.0645 -15.0645 -8.9707 -8.9707 -3.8911 -3.8911 -3.0884 -3.0884 -2.3737 -2.3737 -2.3563 -2.3563 0.2680 0.2680 0.4306 0.4306 0.6154 0.6154 1.4592 1.4592 1.9140 1.9140 2.2768 2.2768 2.8598 2.8598 3.0662 3.0662 8.6048 8.6048 8.7398 8.7398 9.1318 9.1318 9.1753 9.1753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3553 ( 9012 PWs) bands (ev): -15.0600 -15.0600 -8.8585 -8.8585 -4.1352 -4.1352 -3.5581 -3.5581 -2.4632 -2.4632 -2.3747 -2.3747 0.1172 0.1172 0.3086 0.3086 1.3145 1.3145 1.6446 1.6446 1.9908 1.9908 2.2842 2.2842 3.6255 3.6255 3.9003 3.9003 7.5360 7.5360 7.8992 7.8992 8.6430 8.6430 9.5740 9.5740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 9011 PWs) bands (ev): -15.0565 -15.0565 -9.0621 -9.0621 -3.8097 -3.8097 -2.4874 -2.4874 -2.3671 -2.3671 -2.2632 -2.2632 -0.3276 -0.3276 0.5149 0.5149 0.5229 0.5229 1.6936 1.6936 1.9018 1.9018 2.2421 2.2421 2.2696 2.2696 2.4110 2.4110 8.3615 8.3615 8.9662 8.9662 10.2409 10.2409 10.4498 10.4499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1776 ( 9010 PWs) bands (ev): -15.0539 -15.0539 -8.9982 -8.9982 -3.8636 -3.8636 -3.0763 -3.0763 -2.3862 -2.3862 -2.3275 -2.3275 0.2313 0.2313 0.4084 0.4084 0.6076 0.6076 1.4171 1.4171 1.9919 1.9919 2.2855 2.2855 2.7639 2.7639 2.9586 2.9586 8.1758 8.1758 8.9949 8.9949 9.1155 9.1155 9.6069 9.6069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3553 ( 9011 PWs) bands (ev): -15.0498 -15.0498 -8.8861 -8.8861 -4.0826 -4.0826 -3.5755 -3.5755 -2.4637 -2.4637 -2.3438 -2.3438 0.0477 0.0477 0.2511 0.2511 1.2697 1.2697 1.6699 1.6699 2.0446 2.0446 2.2918 2.2918 3.5304 3.5304 3.8055 3.8055 7.3557 7.3557 7.9202 7.9202 9.0380 9.0380 9.7200 9.7200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 9001 PWs) bands (ev): -15.0348 -15.0348 -9.1174 -9.1174 -3.7791 -3.7791 -2.5041 -2.5041 -2.3061 -2.3061 -2.1905 -2.1905 -0.4174 -0.4174 0.5274 0.5274 0.5513 0.5513 1.7035 1.7035 1.7289 1.7289 1.9800 1.9800 2.2571 2.2571 2.5352 2.5352 7.3586 7.3586 9.8387 9.8387 10.2675 10.2675 10.7404 10.7404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1776 ( 9000 PWs) bands (ev): -15.0326 -15.0326 -9.0535 -9.0535 -3.8054 -3.8054 -3.0546 -3.0546 -2.4090 -2.4090 -2.2614 -2.2614 0.1525 0.1525 0.3526 0.3526 0.5887 0.5887 1.3322 1.3322 2.1021 2.1021 2.3193 2.3193 2.6470 2.6470 2.7753 2.7753 7.3295 7.3295 9.4369 9.4369 9.8979 9.8979 9.9652 9.9652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3553 ( 8999 PWs) bands (ev): -15.0290 -15.0290 -8.9416 -8.9416 -3.9455 -3.9455 -3.6430 -3.6430 -2.4671 -2.4671 -2.2641 -2.2641 -0.0961 -0.0961 0.1212 0.1212 1.2025 1.2025 1.6952 1.6952 2.1186 2.1186 2.3604 2.3604 3.3618 3.3618 3.6410 3.6410 6.8790 6.8790 8.2064 8.2064 9.9347 9.9347 9.9951 9.9951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 8964 PWs) bands (ev): -15.0239 -15.0239 -9.1453 -9.1453 -3.7635 -3.7635 -2.5123 -2.5123 -2.2650 -2.2650 -2.1580 -2.1580 -0.4640 -0.4640 0.5338 0.5338 0.5651 0.5651 1.6062 1.6062 1.7152 1.7152 1.8361 1.8361 2.2605 2.2605 2.6687 2.6687 6.8934 6.8934 10.5172 10.5173 10.5242 10.5243 10.5817 10.5817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1776 ( 8978 PWs) bands (ev): -15.0218 -15.0218 -9.0813 -9.0813 -3.7745 -3.7745 -3.0452 -3.0452 -2.4199 -2.4199 -2.2228 -2.2228 0.1098 0.1098 0.3186 0.3186 0.5773 0.5773 1.2885 1.2885 2.1221 2.1221 2.3218 2.3218 2.6596 2.6596 2.7041 2.7041 6.9481 6.9481 9.6823 9.6823 10.2145 10.2145 10.3981 10.3981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3553 ( 9000 PWs) bands (ev): -15.0185 -15.0185 -8.9695 -8.9695 -3.7944 -3.7944 -3.7601 -3.7601 -2.4677 -2.4677 -2.2161 -2.2161 -0.1703 -0.1703 0.0478 0.0478 1.1741 1.1741 1.7014 1.7014 2.1366 2.1366 2.4235 2.4235 3.2888 3.2888 3.5687 3.5687 6.6445 6.6445 8.4047 8.4047 10.0591 10.0591 10.4965 10.4965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 8991 PWs) bands (ev): -15.0466 -15.0466 -9.0777 -9.0777 -3.8162 -3.8162 -2.4959 -2.4959 -2.4139 -2.4139 -2.2109 -2.2109 -0.3543 -0.3543 0.5086 0.5086 0.5398 0.5398 1.6976 1.6976 1.7934 1.7934 2.2571 2.2571 2.3064 2.3064 2.4525 2.4525 8.2375 8.2375 9.0875 9.0875 9.9404 9.9404 10.5918 10.5918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1776 ( 8996 PWs) bands (ev): -15.0441 -15.0441 -9.0138 -9.0138 -3.8584 -3.8584 -3.0718 -3.0718 -2.4587 -2.4587 -2.2827 -2.2827 0.1984 0.1984 0.4033 0.4033 0.6077 0.6077 1.3927 1.3927 2.0731 2.0731 2.2914 2.2914 2.6735 2.6735 2.9894 2.9894 8.1552 8.1552 8.4669 8.4669 9.3954 9.3954 10.0740 10.0740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3553 ( 9011 PWs) bands (ev): -15.0402 -15.0402 -8.9017 -8.9017 -4.0437 -4.0437 -3.6067 -3.6067 -2.5237 -2.5237 -2.3028 -2.3028 -0.0324 -0.0324 0.2670 0.2670 1.2560 1.2560 1.6893 1.6893 2.1052 2.1052 2.2937 2.2937 3.4522 3.4522 3.8177 3.8177 7.1533 7.1533 7.8039 7.8039 9.4246 9.4246 9.9334 9.9334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 8982 PWs) bands (ev): -15.0266 -15.0266 -9.1098 -9.1098 -3.8243 -3.8243 -2.5272 -2.5272 -2.4056 -2.4056 -2.2054 -2.2054 -0.4129 -0.4129 0.5155 0.5155 0.5510 0.5510 1.6913 1.6913 1.7436 1.7436 2.2229 2.2229 2.3026 2.3026 2.5652 2.5652 7.5280 7.5280 9.6035 9.6035 9.7937 9.7937 10.5100 10.5101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1776 ( 8980 PWs) bands (ev): -15.0244 -15.0244 -9.0459 -9.0459 -3.8451 -3.8451 -3.0519 -3.0519 -2.5040 -2.5040 -2.3176 -2.3176 0.1638 0.1638 0.3805 0.3805 0.6051 0.6051 1.3571 1.3571 2.2006 2.2006 2.3360 2.3360 2.6544 2.6544 2.8916 2.8916 7.4071 7.4071 8.5543 8.5543 10.0514 10.0514 10.2414 10.2414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3553 ( 9008 PWs) bands (ev): -15.0208 -15.0208 -8.9339 -8.9339 -3.9440 -3.9440 -3.6810 -3.6810 -2.5576 -2.5576 -2.3351 -2.3351 -0.0785 -0.0785 0.2138 0.2138 1.2310 1.2310 1.7150 1.7150 2.1873 2.1873 2.3593 2.3593 3.3920 3.3920 3.7312 3.7312 6.7031 6.7031 7.6623 7.6623 10.3092 10.3092 10.3657 10.3657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 8980 PWs) bands (ev): -15.0164 -15.0164 -9.1264 -9.1264 -3.8254 -3.8254 -2.5419 -2.5419 -2.3763 -2.3763 -2.2348 -2.2348 -0.4447 -0.4447 0.5256 0.5256 0.5480 0.5480 1.6891 1.6891 1.8720 1.8720 2.0084 2.0084 2.2938 2.2938 2.7018 2.7018 7.1118 7.1118 9.8627 9.8627 10.0374 10.0374 10.2643 10.2643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1776 ( 8986 PWs) bands (ev): -15.0144 -15.0144 -9.0624 -9.0624 -3.8361 -3.8361 -3.0390 -3.0390 -2.4797 -2.4797 -2.3930 -2.3930 0.1625 0.1625 0.3634 0.3634 0.6023 0.6023 1.3447 1.3447 2.2303 2.2303 2.3874 2.3874 2.7309 2.7309 2.7693 2.7693 7.0278 7.0278 8.6904 8.6904 9.7725 9.7725 10.8894 10.8894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3553 ( 8998 PWs) bands (ev): -15.0111 -15.0111 -8.9505 -8.9505 -3.8545 -3.8545 -3.7533 -3.7533 -2.5294 -2.5294 -2.4101 -2.4101 -0.0366 -0.0366 0.1362 0.1362 1.2186 1.2186 1.7236 1.7236 2.1976 2.1976 2.4358 2.4358 3.4022 3.4022 3.6436 3.6436 6.4733 6.4733 7.5942 7.5942 10.4838 10.4839 10.6813 10.6814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 8950 PWs) bands (ev): -15.0099 -15.0099 -9.0950 -9.0950 -3.9148 -3.9148 -2.6466 -2.6466 -2.4775 -2.4775 -2.2698 -2.2698 -0.4065 -0.4065 0.5030 0.5030 0.5345 0.5345 1.6770 1.6770 1.9949 1.9949 2.3186 2.3186 2.4979 2.4979 2.6759 2.6759 7.8265 7.8265 8.8784 8.8784 9.3986 9.3986 9.7876 9.7876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1776 ( 8994 PWs) bands (ev): -15.0078 -15.0078 -9.0310 -9.0310 -3.9280 -3.9280 -3.0370 -3.0370 -2.6535 -2.6535 -2.4571 -2.4571 0.2071 0.2071 0.4112 0.4112 0.6338 0.6338 1.4075 1.4075 2.3240 2.3240 2.4616 2.4616 2.7678 2.7678 3.0020 3.0020 7.4325 7.4325 7.7420 7.7420 9.6049 9.6049 10.6481 10.6481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3553 ( 9003 PWs) bands (ev): -15.0044 -15.0044 -8.9189 -8.9189 -3.9644 -3.9644 -3.7296 -3.7296 -2.6874 -2.6874 -2.5123 -2.5123 0.0534 0.0534 0.2896 0.2896 1.2814 1.2814 1.7342 1.7342 2.3397 2.3397 2.3942 2.3942 3.5175 3.5175 3.8221 3.8221 6.3432 6.3432 6.8771 6.8771 10.5463 10.5463 11.0669 11.0670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 8962 PWs) bands (ev): -15.0015 -15.0015 -9.0877 -9.0877 -3.9586 -3.9586 -2.7306 -2.7306 -2.4851 -2.4851 -2.2976 -2.2976 -0.4045 -0.4045 0.5083 0.5083 0.5134 0.5134 1.6673 1.6673 2.2793 2.2793 2.3237 2.3237 2.4106 2.4106 2.8039 2.8039 7.7335 7.7335 9.0067 9.0067 9.3502 9.3502 9.4523 9.4523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1776 ( 8996 PWs) bands (ev): -14.9994 -14.9994 -9.0237 -9.0237 -3.9692 -3.9692 -3.0279 -3.0279 -2.7253 -2.7253 -2.5215 -2.5215 0.2299 0.2299 0.4205 0.4205 0.6465 0.6465 1.4312 1.4312 2.3369 2.3369 2.6019 2.6019 2.9092 2.9092 2.9489 2.9489 7.1394 7.1394 7.7028 7.7028 9.4730 9.4730 10.8380 10.8381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3553 ( 8992 PWs) bands (ev): -14.9961 -14.9961 -8.9116 -8.9116 -3.9870 -3.9870 -3.7386 -3.7386 -2.7508 -2.7508 -2.5938 -2.5938 0.1584 0.1584 0.2801 0.2801 1.3035 1.3035 1.7377 1.7377 2.3454 2.3454 2.5112 2.5112 3.6359 3.6359 3.7981 3.7981 6.1289 6.1289 6.5719 6.5719 10.7169 10.7169 11.1290 11.1290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 9004 PWs) bands (ev): -14.9940 -14.9940 -9.0680 -9.0680 -4.0285 -4.0285 -2.8529 -2.8529 -2.4959 -2.4959 -2.3169 -2.3169 -0.3833 -0.3833 0.4942 0.4942 0.4998 0.4998 1.6524 1.6524 2.3472 2.3472 2.4706 2.4706 2.5949 2.5949 2.8742 2.8742 8.3282 8.3282 8.7314 8.7314 9.0512 9.0512 9.1354 9.1354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1776 ( 9012 PWs) bands (ev): -14.9919 -14.9919 -9.0039 -9.0039 -4.0392 -4.0392 -3.0246 -3.0246 -2.8552 -2.8552 -2.5462 -2.5462 0.2533 0.2533 0.4389 0.4389 0.6650 0.6650 1.4621 1.4621 2.3610 2.3610 2.7306 2.7306 3.0097 3.0097 3.0654 3.0654 7.0773 7.0773 7.3963 7.3963 9.5625 9.5625 10.5966 10.5969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3553 ( 8956 PWs) bands (ev): -14.9886 -14.9886 -8.8917 -8.8917 -4.0572 -4.0572 -3.7314 -3.7314 -2.8874 -2.8874 -2.6237 -2.6237 0.2347 0.2347 0.3382 0.3382 1.3437 1.3437 1.7353 1.7353 2.3849 2.3849 2.6274 2.6274 3.7545 3.7545 3.8762 3.8762 5.8999 5.8999 6.2012 6.2012 10.9792 10.9792 11.2247 11.2247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6653 ev ! total energy = -149.32399596 Ry Harris-Foulkes estimate = -149.32399596 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.47280416 Ry hartree contribution = 36.53258601 Ry xc contribution = -47.18181956 Ry ewald contribution = -96.20195825 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsAuC2.save init_run : 1.80s CPU 2.19s WALL ( 1 calls) electrons : 40.11s CPU 42.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.23s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 33.82s CPU 35.67s WALL ( 10 calls) sum_band : 4.74s CPU 4.80s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.52s CPU 1.54s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 630 calls) cegterg : 30.41s CPU 30.72s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.41s CPU 0.40s WALL ( 300 calls) addusdens : 0.48s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 22.06s CPU 22.22s WALL ( 1433 calls) s_psi : 0.75s CPU 0.76s WALL ( 1433 calls) g_psi : 0.05s CPU 0.07s WALL ( 1103 calls) cdiaghg : 5.33s CPU 5.32s WALL ( 1403 calls) cegterg:over : 0.87s CPU 0.97s WALL ( 1103 calls) cegterg:upda : 1.14s CPU 1.07s WALL ( 1103 calls) cegterg:last : 0.27s CPU 0.30s WALL ( 311 calls) cdiaghg:chol : 0.31s CPU 0.33s WALL ( 1403 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 1403 calls) cdiaghg:para : 0.35s CPU 0.32s WALL ( 2806 calls) Called by h_psi: h_psi:vloc : 19.42s CPU 19.53s WALL ( 1433 calls) h_psi:vnl : 2.58s CPU 2.62s WALL ( 1433 calls) add_vuspsi : 1.51s CPU 1.44s WALL ( 1433 calls) General routines calbec : 1.37s CPU 1.49s WALL ( 1733 calls) fft : 0.14s CPU 0.13s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 21.46s CPU 21.58s WALL ( 151900 calls) interpolate : 0.05s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 7.50s CPU 7.76s WALL ( 152309 calls) PWSCF : 44.85s CPU 51.28s WALL This run was terminated on: 16: 6:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=