Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:31 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 89 86 23 6349 6070 849 Max 90 87 24 6354 6093 854 Sum 3205 3103 847 228647 218931 30661 bravais-lattice index = 14 lattice parameter (alat) = 10.4506 a.u. unit-cell volume = 1550.3446 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 103.0000 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)= 10.450563 celldm(2)= 1.000000 celldm(3)= 1.568479 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 1.568479 ) 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 0.637561 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7842393 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7842393 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7842393 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7842393 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7842393 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7842393 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7842393 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7842393 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7842393 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7842393 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7842393 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7842393 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2125202), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2125202), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2125202), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2125202), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2125202), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 228647 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 218931 G-vectors FFT dimensions: ( 72, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.05 Mb ( 1540, 130) NL pseudopotentials 3.38 Mb ( 770, 288) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6353) G-vector shells 0.02 Mb ( 2842) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.22 Mb ( 1540, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.14 Mb ( 288, 2, 130) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 107.96496, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 86.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 4.1 total cpu time spent up to now is 31.5 secs total energy = -929.59698974 Ry Harris-Foulkes estimate = -930.18585035 Ry estimated scf accuracy < 0.82700828 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 3.8 total cpu time spent up to now is 46.0 secs total energy = -929.78409426 Ry Harris-Foulkes estimate = -930.23108908 Ry estimated scf accuracy < 0.87691328 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 2.3 total cpu time spent up to now is 57.6 secs total energy = -929.96196198 Ry Harris-Foulkes estimate = -929.96333113 Ry estimated scf accuracy < 0.00380791 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 11.4 total cpu time spent up to now is 78.9 secs total energy = -929.96974525 Ry Harris-Foulkes estimate = -929.97086566 Ry estimated scf accuracy < 0.00262836 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 2.7 total cpu time spent up to now is 89.7 secs total energy = -929.96990543 Ry Harris-Foulkes estimate = -929.97005492 Ry estimated scf accuracy < 0.00038280 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 3.3 total cpu time spent up to now is 103.3 secs total energy = -929.96999840 Ry Harris-Foulkes estimate = -929.97001435 Ry estimated scf accuracy < 0.00003099 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 4.0 total cpu time spent up to now is 116.8 secs total energy = -929.97000961 Ry Harris-Foulkes estimate = -929.97000997 Ry estimated scf accuracy < 0.00000082 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-10, avg # of iterations = 4.1 total cpu time spent up to now is 133.3 secs total energy = -929.97001025 Ry Harris-Foulkes estimate = -929.97001033 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.6 total cpu time spent up to now is 145.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27413 PWs) bands (ev): -43.4782 -43.4782 -43.4749 -43.4749 -43.4747 -43.4747 -43.4714 -43.4714 -37.4359 -37.4359 -37.4357 -37.4357 -15.5532 -15.5532 -15.5425 -15.5425 -15.5365 -15.5365 -15.5217 -15.5217 -15.3787 -15.3787 -15.3783 -15.3783 -15.3722 -15.3722 -15.3674 -15.3674 -15.3501 -15.3501 -15.3439 -15.3439 -15.3432 -15.3432 -15.3345 -15.3345 0.6088 0.6088 0.7722 0.7722 2.3638 2.3638 2.3835 2.3835 2.3842 2.3842 2.3929 2.3929 2.4771 2.4771 2.6813 2.6813 2.6983 2.6983 2.7222 2.7222 3.1838 3.1838 3.2410 3.2410 3.2485 3.2485 3.8156 3.8156 4.1727 4.1727 4.2832 4.2832 4.5246 4.5246 4.7734 4.7734 4.8786 4.8786 5.1650 5.1650 5.2021 5.2021 5.2230 5.2230 5.3667 5.3667 5.4664 5.4664 5.4866 5.4866 5.6179 5.6179 5.8669 5.8669 5.9050 5.9050 6.0759 6.0759 6.1540 6.1540 6.1759 6.1759 7.1783 7.1783 7.1825 7.1825 8.7048 8.7048 8.7596 8.7596 9.3658 9.3658 9.5430 9.5430 9.6254 9.6254 9.8706 9.8706 10.0784 10.0784 10.9018 10.9018 11.0807 11.0807 11.1951 11.1951 11.4130 11.4130 11.6161 11.6161 11.8448 11.8448 13.2576 13.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2125 ( 27317 PWs) bands (ev): -43.4778 -43.4778 -43.4765 -43.4765 -43.4731 -43.4731 -43.4719 -43.4719 -37.4358 -37.4358 -37.4357 -37.4357 -15.5516 -15.5516 -15.5471 -15.5471 -15.5308 -15.5308 -15.5243 -15.5243 -15.3770 -15.3770 -15.3761 -15.3761 -15.3740 -15.3740 -15.3706 -15.3706 -15.3483 -15.3483 -15.3452 -15.3452 -15.3407 -15.3407 -15.3364 -15.3364 0.6537 0.6537 0.7356 0.7356 2.3689 2.3689 2.3788 2.3788 2.3863 2.3863 2.3907 2.3907 2.5501 2.5501 2.6637 2.6637 2.6873 2.6873 2.7087 2.7087 3.2374 3.2374 3.2433 3.2433 3.2540 3.2540 3.5441 3.5441 4.1630 4.1630 4.2022 4.2022 4.6149 4.6149 4.7364 4.7364 4.9625 4.9625 5.1080 5.1080 5.2060 5.2060 5.2154 5.2154 5.3921 5.3921 5.4437 5.4437 5.4884 5.4884 5.5123 5.5123 5.8753 5.8753 5.8945 5.8945 6.1578 6.1578 6.1700 6.1700 6.9874 6.9874 7.1818 7.1818 7.1842 7.1842 8.5400 8.5400 8.7237 8.7237 8.8365 8.8365 9.3011 9.3011 9.4191 9.4191 9.8401 9.8401 9.9249 9.9249 10.8422 10.8422 10.9504 10.9504 11.0043 11.0043 11.1864 11.1864 12.5152 12.5152 12.5306 12.5306 13.3467 13.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8565 0.8565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 27381 PWs) bands (ev): -43.4779 -43.4779 -43.4750 -43.4750 -43.4746 -43.4746 -43.4717 -43.4717 -37.4359 -37.4359 -37.4357 -37.4357 -15.5518 -15.5518 -15.5415 -15.5415 -15.5377 -15.5377 -15.5239 -15.5239 -15.3791 -15.3791 -15.3770 -15.3770 -15.3730 -15.3730 -15.3638 -15.3638 -15.3536 -15.3536 -15.3468 -15.3468 -15.3397 -15.3397 -15.3346 -15.3346 0.9255 0.9255 1.0750 1.0750 2.4351 2.4351 2.4507 2.4507 2.6030 2.6030 2.6194 2.6194 2.6655 2.6655 2.8061 2.8061 2.8152 2.8152 2.8909 2.8909 3.2331 3.2331 3.2759 3.2759 3.2882 3.2882 3.8490 3.8490 4.2481 4.2481 4.3259 4.3259 4.4765 4.4765 4.6873 4.6873 4.8160 4.8160 4.9832 4.9832 4.9941 4.9941 5.1180 5.1180 5.2257 5.2257 5.2747 5.2747 5.3514 5.3514 5.3804 5.3804 5.6656 5.6656 5.7259 5.7259 5.8969 5.8969 5.9940 5.9940 6.4772 6.4772 6.5108 6.5108 6.8223 6.8223 6.9444 6.9444 7.2792 7.2792 9.1459 9.1459 9.3977 9.3977 9.5648 9.5648 10.0281 10.0281 10.2325 10.2325 10.6996 10.6996 10.9002 10.9002 11.6979 11.6979 12.7132 12.7132 13.0816 13.0816 13.1460 13.1460 13.5292 13.5292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2125 ( 27314 PWs) bands (ev): -43.4775 -43.4775 -43.4764 -43.4764 -43.4733 -43.4733 -43.4721 -43.4721 -37.4358 -37.4358 -37.4357 -37.4357 -15.5504 -15.5504 -15.5462 -15.5462 -15.5321 -15.5321 -15.5262 -15.5262 -15.3785 -15.3785 -15.3762 -15.3762 -15.3725 -15.3725 -15.3671 -15.3671 -15.3511 -15.3511 -15.3476 -15.3476 -15.3387 -15.3387 -15.3359 -15.3359 0.9673 0.9673 1.0421 1.0421 2.4392 2.4392 2.4470 2.4470 2.6072 2.6072 2.6155 2.6155 2.7370 2.7370 2.8059 2.8059 2.8109 2.8109 2.8622 2.8622 3.2577 3.2577 3.2718 3.2718 3.3215 3.3215 3.5867 3.5867 4.2324 4.2324 4.2683 4.2683 4.5746 4.5746 4.6835 4.6835 4.8852 4.8852 4.9729 4.9729 5.0092 5.0092 5.0780 5.0780 5.2306 5.2306 5.2625 5.2625 5.3452 5.3452 5.3624 5.3624 5.6843 5.6843 5.7128 5.7128 5.9485 5.9485 5.9831 5.9831 6.4782 6.4782 6.4972 6.4972 6.9926 6.9926 7.1557 7.1557 7.5384 7.5384 8.9028 8.9028 9.2051 9.2051 9.3659 9.3659 9.5073 9.5073 9.8117 9.8117 11.2502 11.2502 11.6681 11.6681 11.8488 11.8488 12.4162 12.4162 12.7942 12.7942 13.2103 13.2103 13.4943 13.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 27376 PWs) bands (ev): -43.4772 -43.4772 -43.4757 -43.4757 -43.4739 -43.4739 -43.4724 -43.4724 -37.4359 -37.4359 -37.4357 -37.4357 -15.5487 -15.5487 -15.5416 -15.5416 -15.5377 -15.5377 -15.5287 -15.5287 -15.3804 -15.3804 -15.3751 -15.3751 -15.3704 -15.3704 -15.3598 -15.3598 -15.3592 -15.3592 -15.3495 -15.3495 -15.3379 -15.3379 -15.3345 -15.3345 1.5978 1.5978 1.6665 1.6665 2.7046 2.7046 2.7205 2.7205 3.0015 3.0015 3.0133 3.0133 3.1769 3.1769 3.1961 3.1961 3.2001 3.2001 3.2709 3.2709 3.3277 3.3277 3.3773 3.3773 3.4011 3.4011 3.9159 3.9159 4.1888 4.1888 4.3205 4.3205 4.3686 4.3686 4.4659 4.4659 4.5495 4.5495 4.5853 4.5853 4.7094 4.7094 4.7695 4.7695 4.8702 4.8702 4.9330 4.9330 4.9977 4.9977 5.0578 5.0578 5.1615 5.1615 5.2334 5.2334 5.2687 5.2687 5.4319 5.4319 5.4963 5.4963 5.6183 5.6183 5.9819 5.9819 6.0023 6.0023 7.8438 7.8438 8.9535 8.9535 9.0929 9.0929 9.1727 9.1727 9.5438 9.5438 10.0593 10.0593 10.6875 10.6875 11.5865 11.5865 12.6528 12.6528 13.7271 13.7271 14.1088 14.1088 14.5732 14.5732 14.8650 14.8651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2125 ( 27395 PWs) bands (ev): -43.4770 -43.4770 -43.4762 -43.4762 -43.4734 -43.4734 -43.4727 -43.4727 -37.4358 -37.4358 -37.4358 -37.4358 -15.5476 -15.5476 -15.5446 -15.5446 -15.5342 -15.5342 -15.5303 -15.5303 -15.3797 -15.3797 -15.3771 -15.3771 -15.3680 -15.3680 -15.3626 -15.3626 -15.3560 -15.3560 -15.3511 -15.3511 -15.3370 -15.3370 -15.3353 -15.3353 1.6185 1.6185 1.6526 1.6526 2.7090 2.7090 2.7170 2.7170 3.0047 3.0047 3.0112 3.0112 3.1851 3.1851 3.1924 3.1924 3.2423 3.2423 3.2661 3.2661 3.3546 3.3546 3.3735 3.3735 3.4470 3.4470 3.7207 3.7207 4.2919 4.2919 4.3293 4.3293 4.3559 4.3559 4.4695 4.4695 4.5533 4.5533 4.5898 4.5898 4.7274 4.7274 4.7551 4.7551 4.8434 4.8434 4.9335 4.9335 4.9985 4.9985 5.0316 5.0316 5.1246 5.1246 5.2038 5.2038 5.2922 5.2922 5.3716 5.3716 5.4925 5.4925 5.5405 5.5405 5.9912 5.9912 5.9999 5.9999 8.3541 8.3541 8.8573 8.8573 9.2328 9.2328 9.3446 9.3446 9.5459 9.5459 9.9305 9.9305 10.6509 10.6509 11.6834 11.6834 11.7678 11.7678 13.3477 13.3477 14.1373 14.1373 14.3220 14.3220 14.8479 14.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5633 0.5633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 27389 PWs) bands (ev): -43.4774 -43.4774 -43.4755 -43.4755 -43.4741 -43.4741 -43.4722 -43.4722 -37.4359 -37.4359 -37.4357 -37.4357 -15.5495 -15.5495 -15.5411 -15.5411 -15.5382 -15.5382 -15.5276 -15.5276 -15.3806 -15.3806 -15.3747 -15.3747 -15.3713 -15.3713 -15.3607 -15.3607 -15.3581 -15.3581 -15.3488 -15.3488 -15.3385 -15.3385 -15.3343 -15.3343 1.4885 1.4885 1.6006 1.6006 2.5501 2.5501 2.5655 2.5655 2.8735 2.8735 2.8903 2.8903 2.9920 2.9920 3.0343 3.0343 3.1470 3.1470 3.2358 3.2358 3.2982 3.2982 3.3313 3.3314 3.3672 3.3672 3.8983 3.8983 4.3437 4.3437 4.3664 4.3664 4.4299 4.4299 4.4861 4.4861 4.5970 4.5970 4.6706 4.6706 4.7381 4.7381 4.7924 4.7924 4.9508 4.9508 5.0211 5.0211 5.1161 5.1161 5.1328 5.1328 5.3184 5.3184 5.3798 5.3798 5.4881 5.4881 5.5316 5.5316 5.7610 5.7610 5.8148 5.8148 6.4477 6.4477 6.5008 6.5008 7.5358 7.5358 7.7720 7.7720 8.0374 8.0374 9.8772 9.8772 9.9145 9.9145 11.2087 11.2087 11.2322 11.2322 11.5262 11.5262 12.4697 12.4697 12.9106 12.9106 13.3844 13.3844 14.1217 14.1217 14.2918 14.2918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2125 ( 27373 PWs) bands (ev): -43.4771 -43.4771 -43.4762 -43.4762 -43.4734 -43.4734 -43.4726 -43.4726 -37.4358 -37.4358 -37.4358 -37.4358 -15.5483 -15.5483 -15.5449 -15.5449 -15.5339 -15.5339 -15.5294 -15.5294 -15.3807 -15.3807 -15.3747 -15.3747 -15.3704 -15.3704 -15.3632 -15.3632 -15.3553 -15.3553 -15.3497 -15.3497 -15.3382 -15.3382 -15.3347 -15.3347 1.5210 1.5210 1.5770 1.5770 2.5541 2.5541 2.5623 2.5623 2.8773 2.8773 2.8937 2.8937 3.0084 3.0084 3.0303 3.0303 3.1892 3.1892 3.2279 3.2279 3.3075 3.3075 3.3265 3.3265 3.4116 3.4116 3.6742 3.6742 4.3256 4.3256 4.3481 4.3481 4.5096 4.5096 4.5694 4.5694 4.5980 4.5980 4.6606 4.6606 4.7621 4.7621 4.7797 4.7797 4.9330 4.9330 5.0027 5.0027 5.1341 5.1341 5.1643 5.1643 5.2518 5.2518 5.3111 5.3111 5.4913 5.4913 5.5149 5.5149 5.7771 5.7771 5.8032 5.8032 6.4628 6.4628 6.4933 6.4933 7.5323 7.5323 7.7488 7.7488 8.3975 8.3975 9.7916 9.7916 10.5042 10.5042 10.8301 10.8301 11.3387 11.3387 11.4756 11.4756 12.2187 12.2187 12.3081 12.3081 13.0278 13.0278 13.2206 13.2206 14.8477 14.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 27393 PWs) bands (ev): -43.4768 -43.4768 -43.4761 -43.4761 -43.4735 -43.4735 -43.4728 -43.4728 -37.4359 -37.4359 -37.4357 -37.4357 -15.5468 -15.5468 -15.5434 -15.5434 -15.5357 -15.5357 -15.5314 -15.5314 -15.3816 -15.3816 -15.3731 -15.3731 -15.3686 -15.3686 -15.3619 -15.3619 -15.3589 -15.3589 -15.3500 -15.3500 -15.3385 -15.3385 -15.3338 -15.3338 2.0642 2.0642 2.0792 2.0792 2.8747 2.8747 2.8903 2.8903 3.0304 3.0304 3.0622 3.0622 3.2087 3.2087 3.2280 3.2280 3.2326 3.2326 3.2470 3.2470 3.3433 3.3433 3.3773 3.3773 3.4771 3.4771 3.5432 3.5432 3.9684 3.9684 4.1398 4.1398 4.3600 4.3600 4.4155 4.4155 4.4963 4.4963 4.5418 4.5418 4.6569 4.6569 4.6941 4.6941 4.8817 4.8817 4.9095 4.9095 4.9228 4.9228 5.0382 5.0382 5.1035 5.1035 5.1584 5.1584 5.2208 5.2208 5.3564 5.3564 5.5168 5.5168 5.5727 5.5727 5.8712 5.8712 5.8887 5.8887 7.3061 7.3061 7.6633 7.6633 8.6290 8.6290 8.7086 8.7086 9.8032 9.8032 11.2447 11.2447 12.2240 12.2240 12.3338 12.3338 13.1092 13.1092 13.5207 13.5207 13.7680 13.7680 14.4107 14.4108 14.6026 14.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2125 ( 27376 PWs) bands (ev): -43.4767 -43.4767 -43.4763 -43.4763 -43.4733 -43.4733 -43.4730 -43.4730 -37.4358 -37.4358 -37.4358 -37.4358 -15.5462 -15.5462 -15.5444 -15.5444 -15.5344 -15.5344 -15.5322 -15.5322 -15.3818 -15.3818 -15.3737 -15.3737 -15.3682 -15.3682 -15.3603 -15.3603 -15.3588 -15.3588 -15.3515 -15.3515 -15.3385 -15.3385 -15.3338 -15.3338 2.0701 2.0701 2.0781 2.0781 2.8774 2.8774 2.8883 2.8883 3.0321 3.0321 3.0629 3.0629 3.2139 3.2139 3.2234 3.2234 3.2371 3.2371 3.2411 3.2411 3.3306 3.3306 3.3576 3.3576 3.5194 3.5194 3.5703 3.5703 4.0493 4.0493 4.1671 4.1671 4.3397 4.3397 4.3720 4.3720 4.5311 4.5311 4.5597 4.5597 4.6348 4.6348 4.6696 4.6696 4.8650 4.8650 4.8880 4.8880 4.9213 4.9213 4.9794 4.9794 5.0540 5.0540 5.0976 5.0976 5.2560 5.2560 5.3184 5.3184 5.5025 5.5025 5.5347 5.5347 5.8779 5.8779 5.8837 5.8837 7.2291 7.2291 7.4058 7.4058 9.2983 9.2983 9.4459 9.4459 10.4627 10.4627 11.0386 11.0386 11.3004 11.3004 11.3791 11.3791 12.4935 12.4935 12.7826 12.7826 13.8540 13.8540 14.0640 14.0640 14.6513 14.6513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8608 ev ! total energy = -929.97001027 Ry Harris-Foulkes estimate = -929.97001028 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -337.37148208 Ry hartree contribution = 241.46464190 Ry xc contribution = -257.14944245 Ry ewald contribution = -576.91342766 Ry smearing contrib. (-TS) = -0.00029999 Ry convergence has been achieved in 9 iterations Writing output data file Na2LiAu3.save init_run : 4.89s CPU 5.02s WALL ( 1 calls) electrons : 134.04s CPU 138.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 4.13s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 117.75s CPU 120.61s WALL ( 10 calls) sum_band : 14.67s CPU 15.34s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.45s CPU 2.04s WALL ( 10 calls) mix_rho : 0.12s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.50s WALL ( 210 calls) cegterg : 111.68s CPU 114.35s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.81s WALL ( 100 calls) addusdens : 1.03s CPU 1.64s WALL ( 10 calls) Called by *egterg: h_psi : 69.80s CPU 70.25s WALL ( 555 calls) s_psi : 6.78s CPU 6.72s WALL ( 555 calls) g_psi : 0.35s CPU 0.30s WALL ( 445 calls) cdiaghg : 14.14s CPU 14.32s WALL ( 535 calls) cegterg:over : 7.72s CPU 7.74s WALL ( 445 calls) cegterg:upda : 8.75s CPU 8.75s WALL ( 445 calls) cegterg:last : 3.32s CPU 3.32s WALL ( 110 calls) cdiaghg:chol : 0.88s CPU 0.90s WALL ( 535 calls) cdiaghg:inve : 0.66s CPU 0.68s WALL ( 535 calls) cdiaghg:para : 1.18s CPU 1.22s WALL ( 1070 calls) Called by h_psi: h_psi:vloc : 56.83s CPU 57.19s WALL ( 555 calls) h_psi:vnl : 12.18s CPU 12.23s WALL ( 555 calls) add_vuspsi : 6.12s CPU 6.14s WALL ( 555 calls) General routines calbec : 8.01s CPU 8.06s WALL ( 655 calls) fft : 0.27s CPU 0.26s WALL ( 304 calls) ffts : 0.04s CPU 0.05s WALL ( 80 calls) fftw : 62.51s CPU 62.76s WALL ( 181236 calls) interpolate : 0.11s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 17.46s CPU 17.71s WALL ( 181620 calls) PWSCF : 2m25.21s CPU 2m31.67s WALL This run was terminated on: 20: 9: 3 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=