Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:27:50 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 92 37 10 3441 847 132 Max 94 38 11 3444 864 135 Sum 3343 1333 379 123925 30839 4789 bravais-lattice index = 14 lattice parameter (alat) = 10.7015 a.u. unit-cell volume = 840.2122 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 10.701518 celldm(2)= 1.000000 celldm(3)= 0.791630 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.791630 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.263217 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 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 K 9.00 39.09830 K( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2526433), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5052866), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2526433), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5052866), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2526433), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5052866), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2526433), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5052866), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2526433), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5052866), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 123925 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 30839 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 216, 76) NL pseudopotentials 0.34 Mb ( 108, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3442) G-vector shells 0.01 Mb ( 1603) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 216, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.47 Mb ( 204, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 63.98062, renormalised to 64.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 61.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 4.8 total cpu time spent up to now is 9.6 secs total energy = -484.14002655 Ry Harris-Foulkes estimate = -484.45424656 Ry estimated scf accuracy < 0.45607734 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 3.2 total cpu time spent up to now is 12.6 secs total energy = -484.26733055 Ry Harris-Foulkes estimate = -484.42487407 Ry estimated scf accuracy < 0.28435685 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-04, avg # of iterations = 2.5 total cpu time spent up to now is 15.2 secs total energy = -484.32590726 Ry Harris-Foulkes estimate = -484.33219099 Ry estimated scf accuracy < 0.01147036 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 6.1 total cpu time spent up to now is 19.4 secs total energy = -484.33059693 Ry Harris-Foulkes estimate = -484.33151987 Ry estimated scf accuracy < 0.00221926 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 3.0 total cpu time spent up to now is 22.1 secs total energy = -484.33121037 Ry Harris-Foulkes estimate = -484.33137412 Ry estimated scf accuracy < 0.00037542 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-07, avg # of iterations = 2.2 total cpu time spent up to now is 24.6 secs total energy = -484.33129483 Ry Harris-Foulkes estimate = -484.33130148 Ry estimated scf accuracy < 0.00001224 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 4.0 total cpu time spent up to now is 28.5 secs total energy = -484.33130496 Ry Harris-Foulkes estimate = -484.33130500 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 2.4 total cpu time spent up to now is 31.1 secs total energy = -484.33130499 Ry Harris-Foulkes estimate = -484.33130504 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.7 total cpu time spent up to now is 33.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3821 PWs) bands (ev): -17.9924 -17.9924 -1.7447 -1.7447 -1.5029 -1.5029 -1.4576 -1.4576 2.8982 2.8982 5.1983 5.1983 5.7925 5.7925 5.8875 5.8875 5.9022 5.9022 5.9700 5.9700 6.0402 6.0402 6.2681 6.2681 6.5710 6.5710 6.5748 6.5748 6.7282 6.7282 7.0967 7.0967 7.4872 7.4872 8.0362 8.0362 8.1774 8.1774 8.3556 8.3556 8.5569 8.5569 8.6952 8.6952 8.7630 8.7630 9.0656 9.0656 9.1479 9.1479 9.1878 9.1878 9.7996 9.7996 10.0313 10.0313 10.6470 10.6470 10.7170 10.7170 11.1734 11.1734 12.6888 12.6888 13.1376 13.1376 13.6280 13.6280 13.6414 13.6414 14.2660 14.2660 15.7232 15.7232 18.4652 18.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2526 ( 3833 PWs) bands (ev): -17.9914 -17.9914 -1.7523 -1.7523 -1.5026 -1.5026 -1.4823 -1.4823 3.2583 3.2583 5.2062 5.2062 5.4135 5.4135 5.7521 5.7521 5.7734 5.7734 6.0042 6.0042 6.1191 6.1191 6.2665 6.2665 6.2920 6.2920 6.6109 6.6109 7.0345 7.0345 7.7205 7.7205 7.7444 7.7444 8.0552 8.0552 8.2448 8.2448 8.4472 8.4472 8.5469 8.5469 8.6108 8.6108 9.1722 9.1722 9.1905 9.1905 9.1913 9.1913 9.5485 9.5485 9.5877 9.5877 9.8328 9.8328 10.0361 10.0361 10.4415 10.4415 10.7472 10.7472 11.2552 11.2552 13.1045 13.1045 13.6053 13.6053 13.9220 13.9220 14.4105 14.4105 17.1744 17.1744 17.6750 17.6750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5053 ( 3840 PWs) bands (ev): -17.9897 -17.9897 -1.7674 -1.7674 -1.5181 -1.5181 -1.5019 -1.5019 4.0384 4.0384 4.6255 4.6255 5.3791 5.3791 5.4561 5.4561 6.0536 6.0536 6.3182 6.3182 6.3832 6.3832 6.5105 6.5105 6.5596 6.5596 6.7745 6.7745 6.9675 6.9675 7.3814 7.3814 7.8799 7.8799 7.9306 7.9306 8.2167 8.2167 8.2759 8.2759 8.6071 8.6071 8.6874 8.6874 8.7371 8.7371 8.8296 8.8296 9.0150 9.0150 9.4163 9.4163 9.6736 9.6736 9.7045 9.7045 10.2552 10.2552 10.3984 10.3984 10.4351 10.4351 11.5300 11.5300 12.9961 12.9961 13.4892 13.4892 14.1592 14.1592 14.4214 14.4214 15.7292 15.7292 16.1983 16.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 3867 PWs) bands (ev): -17.9923 -17.9923 -1.7509 -1.7509 -1.5124 -1.5124 -1.4606 -1.4606 3.1652 3.1652 5.3724 5.3724 5.8209 5.8209 5.9104 5.9104 5.9484 5.9484 6.0135 6.0135 6.1321 6.1321 6.1875 6.1875 6.5089 6.5089 6.5768 6.5768 6.6760 6.6760 7.0827 7.0827 7.4315 7.4315 8.0038 8.0038 8.2657 8.2657 8.3275 8.3275 8.5955 8.5955 8.7028 8.7028 8.7998 8.7998 8.9808 8.9808 9.0786 9.0786 9.1616 9.1616 9.6486 9.6486 9.7334 9.7334 10.0912 10.0912 10.4005 10.4005 10.6294 10.6294 12.5509 12.5509 12.9278 12.9278 13.4636 13.4636 14.9749 14.9749 15.3696 15.3696 16.2210 16.2210 18.1884 18.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2526 ( 3844 PWs) bands (ev): -17.9912 -17.9912 -1.7561 -1.7561 -1.5102 -1.5102 -1.4826 -1.4826 3.5104 3.5104 5.1680 5.1680 5.5718 5.5718 5.8552 5.8552 5.9205 5.9205 6.0228 6.0228 6.1284 6.1284 6.3018 6.3018 6.3890 6.3890 6.7045 6.7045 6.9679 6.9679 7.6108 7.6108 7.7943 7.7943 7.8151 7.8151 8.0324 8.0324 8.4382 8.4382 8.5573 8.5573 8.5642 8.5642 8.9550 8.9550 9.1186 9.1186 9.1763 9.1763 9.2900 9.2900 9.5157 9.5157 9.6261 9.6261 9.8177 9.8177 10.2833 10.2833 10.4096 10.4096 11.5374 11.5374 12.7432 12.7432 13.2821 13.2821 15.0257 15.0257 15.4651 15.4651 16.2189 16.2189 17.7536 17.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.5053 ( 3871 PWs) bands (ev): -17.9896 -17.9896 -1.7674 -1.7674 -1.5172 -1.5172 -1.5039 -1.5039 4.2864 4.2864 4.7262 4.7262 5.4720 5.4720 5.5662 5.5662 6.0819 6.0819 6.3497 6.3497 6.4015 6.4015 6.5127 6.5127 6.6339 6.6339 6.7511 6.7511 6.9368 6.9368 7.4203 7.4203 7.5517 7.5517 7.9664 7.9664 8.2067 8.2067 8.3531 8.3531 8.4566 8.4566 8.5646 8.5646 8.7169 8.7169 8.7736 8.7736 9.1026 9.1026 9.3423 9.3423 9.6082 9.6082 9.7773 9.7773 9.9829 9.9829 10.0764 10.0764 10.3781 10.3781 10.6840 10.6840 12.9774 12.9774 13.3373 13.3373 13.9966 13.9966 14.6760 14.6760 16.3158 16.3158 16.8353 16.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 3863 PWs) bands (ev): -17.9918 -17.9918 -1.7609 -1.7609 -1.5263 -1.5263 -1.4643 -1.4643 3.7922 3.7922 5.2867 5.2867 5.7152 5.7152 5.8690 5.8690 6.0482 6.0482 6.1702 6.1702 6.2267 6.2267 6.3249 6.3249 6.3743 6.3743 6.5901 6.5901 6.9370 6.9370 7.0529 7.0529 7.4848 7.4848 7.8880 7.8880 8.1942 8.1942 8.4178 8.4178 8.5360 8.5360 8.6362 8.6362 8.7458 8.7458 8.7732 8.7732 8.9351 8.9351 9.1549 9.1549 9.1808 9.1808 9.3680 9.3680 9.5451 9.5451 9.6819 9.6819 10.5571 10.5571 12.3049 12.3049 12.3937 12.3937 14.6853 14.6853 16.1601 16.1601 16.6947 16.6947 17.0402 17.0402 17.3390 17.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.1687 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2526 ( 3864 PWs) bands (ev): -17.9909 -17.9909 -1.7621 -1.7621 -1.5211 -1.5211 -1.4828 -1.4828 4.0694 4.0694 5.0165 5.0165 5.8371 5.8371 5.9483 5.9483 6.1150 6.1150 6.1795 6.1795 6.3123 6.3123 6.4257 6.4257 6.5703 6.5703 6.7218 6.7218 6.9481 6.9481 7.2141 7.2141 7.4427 7.4427 7.7948 7.7948 8.0104 8.0104 8.1623 8.1623 8.3713 8.3713 8.4854 8.4854 8.6833 8.6833 8.8153 8.8153 8.9530 8.9530 9.1171 9.1171 9.3236 9.3236 9.4054 9.4054 9.5988 9.5988 9.9520 9.9520 10.1630 10.1630 12.4766 12.4766 12.6632 12.6632 12.9716 12.9716 14.6899 14.6899 16.6200 16.6200 17.0499 17.0499 17.6872 17.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.5053 ( 3855 PWs) bands (ev): -17.9893 -17.9893 -1.7672 -1.7672 -1.5184 -1.5184 -1.5034 -1.5034 4.7485 4.7485 4.9555 4.9555 5.7001 5.7001 5.8240 5.8240 6.0010 6.0010 6.2829 6.2829 6.5093 6.5093 6.5523 6.5523 6.6275 6.6275 6.8057 6.8057 7.0057 7.0057 7.3908 7.3908 7.5422 7.5422 7.8168 7.8168 7.8627 7.8627 8.0725 8.0725 8.2893 8.2893 8.4465 8.4465 8.6212 8.6212 8.7535 8.7535 9.0368 9.0368 9.1078 9.1078 9.1879 9.1879 9.4405 9.4405 9.7310 9.7310 10.0603 10.0603 10.3537 10.3537 10.7223 10.7223 12.2063 12.2063 13.2404 13.2404 13.9185 13.9185 14.9930 14.9930 17.0047 17.0047 18.0870 18.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3867 PWs) bands (ev): -17.9919 -17.9919 -1.7584 -1.7584 -1.5234 -1.5234 -1.4643 -1.4643 3.6366 3.6366 5.4522 5.4522 5.6285 5.6285 5.9199 5.9199 5.9814 5.9814 6.0880 6.0880 6.2126 6.2126 6.3189 6.3189 6.4504 6.4504 6.5487 6.5487 6.7445 6.7445 7.1634 7.1634 7.4725 7.4725 7.9571 7.9571 8.2230 8.2230 8.3492 8.3492 8.5333 8.5333 8.6855 8.6855 8.7857 8.7857 8.8543 8.8543 9.0159 9.0159 9.1014 9.1014 9.2423 9.2423 9.4903 9.4903 9.6297 9.6297 10.0390 10.0390 10.5401 10.5401 11.1602 11.1602 14.0535 14.0535 14.4363 14.4363 14.8299 14.8299 16.6502 16.6502 17.3419 17.3419 17.5720 17.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2526 ( 3872 PWs) bands (ev): -17.9910 -17.9910 -1.7606 -1.7606 -1.5185 -1.5185 -1.4836 -1.4836 3.9419 3.9419 5.0654 5.0654 5.7566 5.7566 5.9303 5.9303 6.0666 6.0666 6.1349 6.1349 6.2593 6.2593 6.4247 6.4247 6.5109 6.5109 6.7992 6.7992 6.8698 6.8698 7.2896 7.2896 7.5520 7.5520 7.8524 7.8524 7.9243 7.9243 8.2642 8.2642 8.3676 8.3676 8.5460 8.5460 8.7085 8.7085 8.9022 8.9022 9.0442 9.0442 9.1995 9.1995 9.3337 9.3337 9.5629 9.5629 9.6884 9.6884 10.0321 10.0321 10.1937 10.1937 11.4102 11.4102 12.5067 12.5067 14.5378 14.5378 14.9764 14.9764 15.1523 15.1523 17.1436 17.1436 17.6350 17.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.5053 ( 3862 PWs) bands (ev): -17.9893 -17.9893 -1.7671 -1.7671 -1.5165 -1.5165 -1.5053 -1.5053 4.6892 4.6892 4.8979 4.8979 5.6246 5.6246 5.7284 5.7284 6.0046 6.0046 6.3164 6.3164 6.4637 6.4637 6.5242 6.5242 6.6598 6.6598 6.8032 6.8032 6.9473 6.9473 7.3134 7.3134 7.6929 7.6929 7.7963 7.7963 8.0067 8.0067 8.0945 8.0945 8.3098 8.3098 8.5737 8.5737 8.6452 8.6452 8.7444 8.7444 9.0680 9.0680 9.1722 9.1722 9.3856 9.3856 9.5966 9.5966 9.8069 9.8069 10.0022 10.0022 10.2220 10.2220 10.5774 10.5774 12.4569 12.4569 12.6748 12.6748 14.1810 14.1810 15.4366 15.4366 16.9259 16.9259 17.6271 17.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3855 PWs) bands (ev): -17.9917 -17.9917 -1.7624 -1.7624 -1.5295 -1.5295 -1.4668 -1.4668 4.1812 4.1812 4.8859 4.8859 5.8177 5.8177 5.9476 5.9476 6.0376 6.0376 6.1379 6.1379 6.2850 6.2850 6.3241 6.3241 6.3976 6.3976 6.4629 6.4629 6.8701 6.8701 7.4627 7.4627 7.6511 7.6511 7.7952 7.7952 8.1368 8.1368 8.2187 8.2187 8.5131 8.5131 8.6165 8.6165 8.6977 8.6977 8.7981 8.7981 8.8710 8.8710 9.0534 9.0534 9.2692 9.2692 9.3439 9.3439 9.5457 9.5457 9.6027 9.6027 10.5279 10.5279 10.6681 10.6681 14.1623 14.1623 15.3413 15.3413 15.8219 15.8219 16.3027 16.3027 16.8444 16.8444 17.2728 17.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2526 ( 3865 PWs) bands (ev): -17.9907 -17.9907 -1.7629 -1.7629 -1.5226 -1.5226 -1.4847 -1.4847 4.3929 4.3929 4.8620 4.8620 5.8646 5.8646 5.9637 5.9637 6.1218 6.1218 6.2370 6.2370 6.3531 6.3531 6.4705 6.4705 6.6012 6.6012 6.7335 6.7335 6.9277 6.9277 7.2031 7.2031 7.4226 7.4226 7.6485 7.6485 7.8874 7.8874 8.1932 8.1932 8.2572 8.2572 8.4259 8.4259 8.6945 8.6945 8.8435 8.8435 8.9845 8.9845 9.1463 9.1463 9.3167 9.3167 9.3410 9.3410 9.6355 9.6355 9.8724 9.8724 10.1465 10.1465 10.9894 10.9894 13.3048 13.3048 14.1960 14.1960 14.6749 14.6749 16.0278 16.0278 16.6002 16.6002 17.8248 17.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.5053 ( 3875 PWs) bands (ev): -17.9892 -17.9892 -1.7667 -1.7667 -1.5154 -1.5154 -1.5064 -1.5064 4.9898 4.9898 5.0767 5.0767 5.7601 5.7601 5.8607 5.8607 5.9900 5.9900 6.2704 6.2704 6.3947 6.3947 6.4804 6.4804 6.6394 6.6394 6.7782 6.7782 6.8337 6.8337 7.4123 7.4123 7.5829 7.5829 7.7496 7.7496 7.9050 7.9050 8.0955 8.0955 8.2641 8.2641 8.4458 8.4458 8.6557 8.6557 8.8943 8.8943 8.9701 8.9701 9.0565 9.0565 9.1725 9.1725 9.3748 9.3748 9.7555 9.7555 9.8253 9.8253 10.0749 10.0749 11.1740 11.1740 11.8304 11.8304 12.3654 12.3654 14.0832 14.0832 15.9418 15.9418 17.6213 17.6213 17.8707 17.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2832 ev ! total energy = -484.33130501 Ry Harris-Foulkes estimate = -484.33130502 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.05248470 Ry hartree contribution = 72.39814453 Ry xc contribution = -170.22857813 Ry ewald contribution = -365.44833519 Ry smearing contrib. (-TS) = -0.00005152 Ry convergence has been achieved in 9 iterations Writing output data file KAu5.save init_run : 1.23s CPU 1.32s WALL ( 1 calls) electrons : 29.99s CPU 30.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.82s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.36s CPU 24.71s WALL ( 10 calls) sum_band : 4.34s CPU 4.40s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 1.26s CPU 1.31s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 315 calls) cegterg : 23.34s CPU 23.66s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.01s WALL ( 150 calls) addusdens : 0.96s CPU 0.97s WALL ( 10 calls) Called by *egterg: h_psi : 12.60s CPU 12.80s WALL ( 705 calls) s_psi : 1.42s CPU 1.36s WALL ( 705 calls) g_psi : 0.01s CPU 0.03s WALL ( 540 calls) cdiaghg : 7.68s CPU 7.72s WALL ( 675 calls) cegterg:over : 0.97s CPU 0.95s WALL ( 540 calls) cegterg:upda : 0.69s CPU 0.69s WALL ( 540 calls) cegterg:last : 0.19s CPU 0.25s WALL ( 155 calls) cdiaghg:chol : 0.42s CPU 0.46s WALL ( 675 calls) cdiaghg:inve : 0.31s CPU 0.31s WALL ( 675 calls) cdiaghg:para : 0.57s CPU 0.56s WALL ( 1350 calls) Called by h_psi: h_psi:vloc : 9.71s CPU 9.86s WALL ( 705 calls) h_psi:vnl : 2.83s CPU 2.90s WALL ( 705 calls) add_vuspsi : 1.59s CPU 1.60s WALL ( 705 calls) General routines calbec : 1.63s CPU 1.70s WALL ( 855 calls) fft : 0.12s CPU 0.13s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 10.27s CPU 10.29s WALL ( 162736 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 4.46s CPU 4.43s WALL ( 163120 calls) PWSCF : 33.96s CPU 35.30s WALL This run was terminated on: 13:28:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=