Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:53 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 59 23 7 2553 627 99 Max 60 24 8 2560 642 105 Sum 2145 853 253 92033 22885 3715 bravais-lattice index = 14 lattice parameter (alat) = 7.9746 a.u. unit-cell volume = 623.7187 (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 = 42.0000 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)= 7.974644 celldm(2)= 1.000000 celldm(3)= 1.229858 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 1.229858 ) 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 0.813102 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 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 atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 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 0.1626204), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3252408), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1626204), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3252408), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1626204), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3252408), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1626204), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3252408), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1626204), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3252408), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1626204), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3252408), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1626204), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3252408), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1626204), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3252408), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1626204), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3252408), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1626204), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3252408), 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: 92033 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 22885 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 168, 36) NL pseudopotentials 0.12 Mb ( 84, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2560) G-vector shells 0.01 Mb ( 1145) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 168, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 27.97696, renormalised to 28.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 6.2 secs total energy = -168.32160356 Ry Harris-Foulkes estimate = -169.45965643 Ry estimated scf accuracy < 1.40762676 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.6 secs total energy = -168.51274498 Ry Harris-Foulkes estimate = -169.67257151 Ry estimated scf accuracy < 2.44755483 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 2.4 total cpu time spent up to now is 10.6 secs total energy = -169.05611072 Ry Harris-Foulkes estimate = -169.06364082 Ry estimated scf accuracy < 0.01573079 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-05, avg # of iterations = 6.0 total cpu time spent up to now is 13.9 secs total energy = -169.06542277 Ry Harris-Foulkes estimate = -169.06873741 Ry estimated scf accuracy < 0.00720803 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 2.4 total cpu time spent up to now is 15.9 secs total energy = -169.06671086 Ry Harris-Foulkes estimate = -169.06696052 Ry estimated scf accuracy < 0.00071563 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 4.5 total cpu time spent up to now is 18.4 secs total energy = -169.06686416 Ry Harris-Foulkes estimate = -169.06687643 Ry estimated scf accuracy < 0.00003702 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.7 total cpu time spent up to now is 20.4 secs total energy = -169.06686628 Ry Harris-Foulkes estimate = -169.06687209 Ry estimated scf accuracy < 0.00001214 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 2.5 total cpu time spent up to now is 22.3 secs total energy = -169.06686858 Ry Harris-Foulkes estimate = -169.06686868 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.9 total cpu time spent up to now is 24.7 secs total energy = -169.06686873 Ry Harris-Foulkes estimate = -169.06686876 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.3 total cpu time spent up to now is 26.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2881 PWs) bands (ev): -20.9540 -20.9540 -8.9514 -8.9514 -5.6964 -5.6964 -4.8850 -4.8850 -4.7680 -4.7680 -2.1417 -2.1417 -0.2243 -0.2243 0.7324 0.7324 0.7644 0.7644 1.9228 1.9228 1.9384 1.9384 2.5481 2.5481 2.5687 2.5687 2.6455 2.6455 9.8948 9.8948 10.1536 10.1536 10.8700 10.8700 10.9901 10.9901 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 0.1626 ( 2868 PWs) bands (ev): -20.9535 -20.9535 -8.8875 -8.8875 -5.7126 -5.7126 -4.9167 -4.9167 -4.7701 -4.7701 -2.7922 -2.7922 0.4262 0.4262 0.6605 0.6605 0.7682 0.7682 1.6732 1.6732 1.8969 1.8969 2.5442 2.5442 3.0800 3.0800 3.2799 3.2799 9.4906 9.4906 9.8562 9.8562 9.9094 9.9094 10.2051 10.2051 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 0.3252 ( 2876 PWs) bands (ev): -20.9528 -20.9528 -8.7754 -8.7754 -5.7453 -5.7453 -4.9766 -4.9766 -4.7734 -4.7734 -3.4365 -3.4365 0.2871 0.2871 0.4964 0.4964 1.5230 1.5230 1.7389 1.7389 1.9576 1.9576 2.5499 2.5499 3.8443 3.8443 4.1264 4.1264 8.2693 8.2693 8.6304 8.6304 9.8832 10.0010 10.0010 10.7446 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 ( 2865 PWs) bands (ev): -20.9489 -20.9489 -8.9960 -8.9960 -5.6708 -5.6708 -4.8609 -4.8609 -4.7364 -4.7364 -2.1336 -2.1336 -0.2441 -0.2441 0.7464 0.7464 0.7700 0.7700 1.9357 1.9357 1.9417 1.9417 2.4490 2.4490 2.4803 2.4803 2.6187 2.6187 9.3526 9.3526 10.3462 10.3462 10.8085 10.8085 11.0504 11.0504 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 0.1626 ( 2863 PWs) bands (ev): -20.9485 -20.9485 -8.9329 -8.9329 -5.6843 -5.6843 -4.8865 -4.8865 -4.7373 -4.7373 -2.8041 -2.8041 0.4014 0.4014 0.6306 0.6306 0.7670 0.7670 1.6268 1.6268 2.0193 2.0193 2.5452 2.5452 2.9687 2.9687 3.1715 3.1715 8.8464 8.8464 9.8565 9.8565 10.3424 10.3424 10.5304 10.5304 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 0.3252 ( 2877 PWs) bands (ev): -20.9479 -20.9479 -8.8226 -8.8226 -5.7112 -5.7112 -4.9355 -4.9355 -4.7387 -4.7387 -3.4672 -3.4672 0.2219 0.2219 0.4412 0.4412 1.4831 1.4831 1.7775 1.7775 2.0808 2.0808 2.5547 2.5547 3.7298 3.7298 4.0225 4.0225 7.8759 7.8759 8.6374 8.6374 10.2358 10.2358 10.3430 10.3430 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 ( 2846 PWs) bands (ev): -20.9388 -20.9388 -9.0833 -9.0833 -5.6200 -5.6200 -4.8115 -4.8115 -4.6700 -4.6700 -2.1167 -2.1167 -0.2851 -0.2851 0.7680 0.7680 0.7782 0.7782 1.7223 1.7223 1.9432 1.9432 2.2361 2.2361 2.4303 2.4303 2.8295 2.8295 7.9381 7.9381 10.7015 10.7015 11.2628 11.2629 11.4789 11.4789 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 0.1626 ( 2872 PWs) bands (ev): -20.9384 -20.9384 -9.0220 -9.0220 -5.6276 -5.6276 -4.8245 -4.8245 -4.6684 -4.6684 -2.8295 -2.8295 0.3361 0.3361 0.5635 0.5635 0.7593 0.7593 1.5413 1.5413 2.2029 2.2029 2.5435 2.5435 2.8877 2.8877 3.0135 3.0135 7.6700 7.6700 10.1631 10.1631 10.6166 10.6166 11.4207 11.4207 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 0.3252 ( 2864 PWs) bands (ev): -20.9379 -20.9379 -8.9150 -8.9150 -5.6416 -5.6416 -4.8487 -4.8487 -4.6657 -4.6657 -3.5344 -3.5344 0.0696 0.0696 0.3337 0.3337 1.4291 1.4291 1.8546 1.8546 2.2681 2.2681 2.6571 2.6571 3.5331 3.5331 3.8524 3.8524 6.9712 6.9712 8.9309 8.9309 10.6277 10.6277 11.3659 11.3659 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 ( 2864 PWs) bands (ev): -20.9337 -20.9337 -9.1263 -9.1263 -5.5947 -5.5947 -4.7862 -4.7862 -4.6352 -4.6352 -2.1078 -2.1078 -0.3064 -0.3064 0.7751 0.7751 0.7841 0.7841 1.5582 1.5582 1.9443 1.9443 2.1177 2.1177 2.4389 2.4389 3.0534 3.0534 7.2723 7.2723 10.6939 10.6939 11.4729 11.4730 12.4799 12.4800 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 0.1626 ( 2870 PWs) bands (ev): -20.9334 -20.9334 -9.0657 -9.0657 -5.5990 -5.5990 -4.7926 -4.7926 -4.6322 -4.6322 -2.8430 -2.8430 0.2941 0.2941 0.5282 0.5282 0.7525 0.7525 1.4980 1.4980 2.2341 2.2341 2.5137 2.5137 2.8953 2.8953 3.0640 3.0640 7.0943 7.0943 10.3557 10.3557 10.6313 10.6313 11.7799 11.7799 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 0.3252 ( 2872 PWs) bands (ev): -20.9329 -20.9329 -8.9603 -8.9603 -5.6060 -5.6060 -4.8025 -4.8025 -4.6272 -4.6272 -3.5716 -3.5716 -0.0153 -0.0153 0.2816 0.2816 1.4051 1.4051 1.8914 1.8914 2.3129 2.3129 2.7847 2.7847 3.4703 3.4703 3.7784 3.7784 6.5047 6.5047 9.1129 9.1129 11.0269 11.0269 11.1930 11.1930 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 ( 2865 PWs) bands (ev): -20.9441 -20.9441 -9.0154 -9.0154 -5.6721 -5.6721 -4.8896 -4.8896 -4.6990 -4.6990 -2.1266 -2.1266 -0.2505 -0.2505 0.7471 0.7471 0.7802 0.7802 1.8662 1.8662 1.9449 1.9449 2.4643 2.4643 2.4852 2.4852 2.6384 2.6384 9.1942 9.1942 10.3047 10.3048 10.5383 10.5383 11.1922 11.1922 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 0.1626 ( 2860 PWs) bands (ev): -20.9437 -20.9437 -8.9529 -8.9529 -5.6830 -5.6830 -4.9095 -4.9095 -4.7013 -4.7013 -2.8103 -2.8103 0.3814 0.3814 0.6147 0.6147 0.7714 0.7714 1.6028 1.6028 2.1314 2.1314 2.5473 2.5473 2.8925 2.8925 3.1658 3.1658 8.8136 8.8136 9.1951 9.1951 10.7118 10.7118 10.8284 10.8284 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 0.3252 ( 2875 PWs) bands (ev): -20.9431 -20.9431 -8.8436 -8.8436 -5.7041 -5.7041 -4.9483 -4.9483 -4.7049 -4.7049 -3.4873 -3.4873 0.1625 0.1625 0.4316 0.4316 1.4734 1.4734 1.8213 1.8213 2.1876 2.1876 2.5527 2.5527 3.6457 3.6457 4.0103 4.0103 7.7806 7.7806 8.2372 8.2372 10.4938 10.4938 10.7794 10.7794 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 ( 2852 PWs) bands (ev): -20.9343 -20.9343 -9.0565 -9.0565 -5.6616 -5.6616 -4.8791 -4.8791 -4.7064 -4.7064 -2.1128 -2.1128 -0.2651 -0.2651 0.7537 0.7537 0.7847 0.7847 1.7628 1.7628 1.9429 1.9429 2.3380 2.3380 2.5326 2.5326 2.8601 2.8601 8.1494 8.1494 10.3159 10.3159 10.7305 10.7305 10.9737 10.9737 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 0.1626 ( 2868 PWs) bands (ev): -20.9340 -20.9340 -8.9950 -8.9950 -5.6678 -5.6678 -4.8910 -4.8910 -4.7071 -4.7071 -2.8239 -2.8239 0.3487 0.3487 0.5797 0.5797 0.7770 0.7770 1.5631 1.5631 2.3096 2.3096 2.5696 2.5696 2.9189 2.9189 3.0673 3.0673 7.7991 7.7991 9.2894 9.2894 10.6493 10.6493 11.5231 11.5232 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 0.3252 ( 2865 PWs) bands (ev): -20.9334 -20.9334 -8.8877 -8.8877 -5.6790 -5.6790 -4.9129 -4.9129 -4.7082 -4.7082 -3.5316 -3.5316 0.0892 0.0892 0.3730 0.3730 1.4583 1.4583 1.8900 1.8900 2.3741 2.3741 2.6489 2.6489 3.5608 3.5608 3.9083 3.9083 6.9662 6.9662 8.2335 8.2335 10.8268 10.8268 11.5550 11.5551 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 ( 2874 PWs) bands (ev): -20.9294 -20.9294 -9.0780 -9.0780 -5.6491 -5.6491 -4.8331 -4.8331 -4.7590 -4.7590 -2.1062 -2.1062 -0.2734 -0.2734 0.7683 0.7683 0.7710 0.7710 1.7659 1.7659 1.9431 1.9431 2.1941 2.1941 2.5201 2.5201 3.0994 3.0994 7.5311 7.5311 10.3562 10.3562 10.6443 10.6443 11.2626 11.2626 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 0.1626 ( 2858 PWs) bands (ev): -20.9291 -20.9291 -9.0170 -9.0170 -5.6530 -5.6530 -4.8417 -4.8417 -4.7580 -4.7580 -2.8314 -2.8314 0.3392 0.3392 0.5592 0.5592 0.7782 0.7782 1.5467 1.5467 2.3562 2.3562 2.5737 2.5737 2.9319 2.9319 3.1193 3.1193 7.2402 7.2402 9.4566 9.4566 10.3957 10.3957 11.8828 11.8828 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 0.3252 ( 2872 PWs) bands (ev): -20.9286 -20.9286 -8.9109 -8.9109 -5.6594 -5.6594 -4.8552 -4.8552 -4.7562 -4.7562 -3.5560 -3.5560 0.0763 0.0763 0.3243 0.3243 1.4485 1.4485 1.9201 1.9201 2.4058 2.4058 2.8024 2.8024 3.5601 3.5601 3.8306 3.8306 6.4925 6.4925 8.2991 8.2991 11.0964 11.0964 11.2922 11.2922 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 ( 2884 PWs) bands (ev): -20.9254 -20.9254 -9.0021 -9.0021 -5.7443 -5.7443 -4.9589 -4.9589 -4.8309 -4.8309 -2.1058 -2.1058 -0.2234 -0.2234 0.7364 0.7364 0.7704 0.7704 1.8868 1.8868 2.0057 2.0057 2.4108 2.4108 2.6533 2.6533 3.0917 3.0917 8.4993 8.4993 9.5148 9.5148 9.9415 9.9415 10.3288 10.3288 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 0.1626 ( 2869 PWs) bands (ev): -20.9251 -20.9251 -8.9402 -8.9402 -5.7488 -5.7488 -4.9662 -4.9662 -4.8375 -4.8375 -2.8133 -2.8133 0.3827 0.3827 0.5992 0.5992 0.8123 0.8123 1.6020 1.6020 2.5116 2.5116 2.6428 2.6428 3.0208 3.0208 3.1812 3.1812 7.9224 7.9224 8.2832 8.2832 10.3831 10.3831 11.3054 11.3054 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 0.3252 ( 2866 PWs) bands (ev): -20.9245 -20.9245 -8.8324 -8.8324 -5.7562 -5.7562 -4.9797 -4.9797 -4.8474 -4.8474 -3.5270 -3.5270 0.1654 0.1654 0.4089 0.4089 1.5007 1.5007 1.9440 1.9440 2.6089 2.6089 2.7123 2.7123 3.6663 3.6663 3.9597 3.9597 6.8039 6.8039 7.2652 7.2652 11.0033 11.0033 11.8120 11.8120 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 ( 2888 PWs) bands (ev): -20.9209 -20.9209 -8.9746 -8.9746 -5.7812 -5.7812 -5.0003 -5.0003 -4.8937 -4.8937 -2.1026 -2.1026 -0.2015 -0.2015 0.7337 0.7337 0.7506 0.7506 1.8873 1.8873 2.2180 2.2180 2.3405 2.3405 2.6443 2.6443 3.3090 3.3090 8.2306 8.2306 9.6479 9.6479 9.8795 9.8795 10.0164 10.0164 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 0.1626 ( 2874 PWs) bands (ev): -20.9206 -20.9206 -8.9126 -8.9126 -5.7850 -5.7850 -5.0023 -5.0023 -4.9059 -4.9059 -2.8083 -2.8083 0.4015 0.4015 0.6038 0.6038 0.8301 0.8301 1.6185 1.6185 2.5773 2.5773 2.7395 2.7395 3.0051 3.0051 3.3251 3.3251 7.5107 7.5107 8.2918 8.2918 10.2406 10.2406 11.3468 11.3468 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 0.3252 ( 2868 PWs) bands (ev): -20.9201 -20.9201 -8.8044 -8.8044 -5.7912 -5.7912 -5.0057 -5.0057 -4.9253 -4.9253 -3.5251 -3.5251 0.2211 0.2211 0.4060 0.4060 1.5153 1.5153 1.9659 1.9659 2.6147 2.6147 2.9228 2.9228 3.7631 3.7631 3.9396 3.9396 6.4223 6.4223 7.0872 7.0872 11.2531 11.2531 11.6059 11.6059 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 ( 2872 PWs) bands (ev): -20.9166 -20.9166 -8.9188 -8.9188 -5.8572 -5.8572 -5.1154 -5.1154 -4.9136 -4.9136 -2.1008 -2.1008 -0.1616 -0.1616 0.7126 0.7126 0.7361 0.7361 1.8682 1.8682 2.4201 2.4201 2.4424 2.4424 2.6580 2.6580 3.4916 3.4916 8.7341 8.7341 9.2481 9.2481 9.6395 9.6395 9.7802 9.7802 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 0.1626 ( 2860 PWs) bands (ev): -20.9163 -20.9163 -8.8560 -8.8560 -5.8613 -5.8613 -5.1186 -5.1186 -4.9272 -4.9272 -2.7968 -2.7968 0.4241 0.4241 0.6184 0.6184 0.8547 0.8547 1.6412 1.6412 2.6565 2.6565 2.8438 2.8438 3.0631 3.0631 3.4891 3.4891 7.5084 7.5084 7.8941 7.8941 10.5483 10.5483 10.9647 10.9649 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 0.3252 ( 2868 PWs) bands (ev): -20.9158 -20.9158 -8.7465 -8.7465 -5.8681 -5.8681 -5.1240 -5.1240 -4.9490 -4.9490 -3.5097 -3.5097 0.2761 0.2761 0.4459 0.4459 1.5406 1.5406 1.9847 1.9847 2.6761 2.6761 3.1019 3.1019 3.8823 3.8823 3.9946 3.9946 6.2673 6.2673 6.6175 6.6175 11.6077 11.6077 11.9305 11.9305 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 5.1816 ev ! total energy = -169.06686873 Ry Harris-Foulkes estimate = -169.06686873 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.84863027 Ry hartree contribution = 35.73560814 Ry xc contribution = -60.28673241 Ry ewald contribution = -104.66711419 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbAuC2.save init_run : 1.22s CPU 1.55s WALL ( 1 calls) electrons : 20.16s CPU 22.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.84s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 16.02s CPU 18.07s WALL ( 10 calls) sum_band : 3.26s CPU 3.30s WALL ( 10 calls) v_of_rho : 0.05s 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 : 0.85s CPU 0.88s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 630 calls) cegterg : 15.38s CPU 15.76s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.65s WALL ( 300 calls) addusdens : 0.76s CPU 0.77s WALL ( 10 calls) Called by *egterg: h_psi : 9.67s CPU 10.05s WALL ( 1321 calls) s_psi : 0.53s CPU 0.52s WALL ( 1321 calls) g_psi : 0.02s CPU 0.02s WALL ( 991 calls) cdiaghg : 4.65s CPU 4.71s WALL ( 1291 calls) cegterg:over : 0.38s CPU 0.37s WALL ( 991 calls) cegterg:upda : 0.30s CPU 0.29s WALL ( 991 calls) cegterg:last : 0.12s CPU 0.11s WALL ( 300 calls) cdiaghg:chol : 0.22s CPU 0.26s WALL ( 1291 calls) cdiaghg:inve : 0.11s CPU 0.12s WALL ( 1291 calls) cdiaghg:para : 0.25s CPU 0.29s WALL ( 2582 calls) Called by h_psi: h_psi:vloc : 8.64s CPU 9.01s WALL ( 1321 calls) h_psi:vnl : 1.00s CPU 1.02s WALL ( 1321 calls) add_vuspsi : 0.51s CPU 0.51s WALL ( 1321 calls) General routines calbec : 0.63s CPU 0.64s WALL ( 1621 calls) fft : 0.12s CPU 0.12s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 9.42s CPU 9.83s WALL ( 145288 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 3.96s CPU 4.08s WALL ( 145697 calls) PWSCF : 24.34s CPU 30.49s WALL This run was terminated on: 16: 6:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=