Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:37 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 46 29 8 2000 992 152 Max 47 30 9 2003 1012 159 Sum 1685 1057 301 72061 36203 5527 bravais-lattice index = 14 lattice parameter (alat) = 7.0487 a.u. unit-cell volume = 488.2222 (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 = 67.0000 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)= 7.048678 celldm(2)= 1.000000 celldm(3)= 1.394102 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 1.394102 ) 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 0.717308 ) PseudoPot. # 1 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. # 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 Na 9.00 22.98980 Na( 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1434615), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2869231), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1434615), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2869231), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1434615), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2869231), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1434615), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2869231), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1434615), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2869231), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1434615), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2869231), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1434615), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2869231), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1434615), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2869231), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1434615), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2869231), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1434615), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2869231), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 72061 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 36203 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 254, 36) NL pseudopotentials 0.15 Mb ( 127, 76) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2003) G-vector shells 0.01 Mb ( 969) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 254, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.08 Mb ( 76, 2, 36) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 27.99352, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 5.2 secs total energy = -206.43992436 Ry Harris-Foulkes estimate = -207.56361906 Ry estimated scf accuracy < 1.39163653 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.2 total cpu time spent up to now is 7.5 secs total energy = -206.64278397 Ry Harris-Foulkes estimate = -207.84544410 Ry estimated scf accuracy < 2.56213633 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 2.6 total cpu time spent up to now is 9.5 secs total energy = -207.18598538 Ry Harris-Foulkes estimate = -207.19263493 Ry estimated scf accuracy < 0.01362640 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-05, avg # of iterations = 5.3 total cpu time spent up to now is 12.8 secs total energy = -207.19447163 Ry Harris-Foulkes estimate = -207.19758299 Ry estimated scf accuracy < 0.00655173 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 2.1 total cpu time spent up to now is 14.6 secs total energy = -207.19572624 Ry Harris-Foulkes estimate = -207.19581793 Ry estimated scf accuracy < 0.00041856 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 3.7 total cpu time spent up to now is 16.9 secs total energy = -207.19582449 Ry Harris-Foulkes estimate = -207.19583118 Ry estimated scf accuracy < 0.00002095 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 2.7 total cpu time spent up to now is 18.9 secs total energy = -207.19582454 Ry Harris-Foulkes estimate = -207.19582780 Ry estimated scf accuracy < 0.00000700 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.5 total cpu time spent up to now is 21.0 secs total energy = -207.19582603 Ry Harris-Foulkes estimate = -207.19582605 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 3.9 total cpu time spent up to now is 23.8 secs total energy = -207.19582609 Ry Harris-Foulkes estimate = -207.19582612 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4517 PWs) bands (ev): -46.4937 -46.4937 -18.5385 -18.5385 -18.3702 -18.3702 -18.3384 -18.3384 -9.5410 -9.5410 -2.4420 -2.4420 -0.8806 -0.8806 0.4838 0.4838 0.6071 0.6071 1.4105 1.4105 1.7841 1.7841 2.1650 2.1650 2.2031 2.2031 2.4908 2.4908 9.8978 9.8978 11.1093 11.1093 11.3824 11.3825 11.6132 11.6132 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 0.1435 ( 4474 PWs) bands (ev): -46.4937 -46.4937 -18.5384 -18.5384 -18.3701 -18.3701 -18.3383 -18.3383 -9.4799 -9.4799 -3.2205 -3.2205 -0.0157 -0.0157 0.4030 0.4030 0.4850 0.4850 1.2605 1.2605 1.4146 1.4146 2.4487 2.4487 2.7304 2.7304 2.9779 2.9779 9.6625 9.6625 10.1741 10.1741 10.5052 10.5052 11.1231 11.1231 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 0.2869 ( 4518 PWs) bands (ev): -46.4937 -46.4937 -18.5387 -18.5387 -18.3705 -18.3705 -18.3384 -18.3384 -9.3738 -9.3738 -3.9601 -3.9601 0.0169 0.0169 0.2864 0.2864 1.1067 1.1067 1.2519 1.2519 1.3078 1.3078 2.4583 2.4583 3.4853 3.4853 3.8070 3.8070 9.0151 9.0151 9.3485 9.3485 9.5835 9.5835 10.1961 10.1961 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 0.1429-0.0000 ( 4519 PWs) bands (ev): -46.4936 -46.4936 -18.5396 -18.5396 -18.3713 -18.3713 -18.3408 -18.3408 -9.5050 -9.5050 -2.4293 -2.4293 -0.8358 -0.8358 0.5112 0.5112 0.6112 0.6112 1.3878 1.3878 1.7592 1.7592 2.0816 2.0816 2.1979 2.1979 2.4930 2.4930 10.2626 10.2626 10.5316 10.5316 10.8655 10.8655 11.3740 11.3740 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 0.1429 0.1435 ( 4514 PWs) bands (ev): -46.4936 -46.4936 -18.5396 -18.5396 -18.3714 -18.3714 -18.3407 -18.3407 -9.4443 -9.4443 -3.1969 -3.1969 -0.0048 -0.0048 0.3651 0.3651 0.4976 0.4976 1.3040 1.3040 1.4668 1.4668 2.4130 2.4130 2.6647 2.6647 2.9327 2.9327 9.4357 9.4357 10.0896 10.0896 10.4460 10.4460 11.0540 11.0540 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 0.1429 0.2869 ( 4519 PWs) bands (ev): -46.4936 -46.4936 -18.5398 -18.5398 -18.3716 -18.3716 -18.3407 -18.3407 -9.3389 -9.3389 -3.9317 -3.9317 -0.0430 -0.0430 0.2374 0.2374 1.1594 1.1594 1.2274 1.2274 1.4955 1.4955 2.4434 2.4434 3.3912 3.3912 3.7532 3.7532 8.3713 8.3713 9.2972 9.2972 9.9317 9.9317 10.3657 10.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4516 PWs) bands (ev): -46.4933 -46.4933 -18.5422 -18.5422 -18.3749 -18.3749 -18.3446 -18.3446 -9.4221 -9.4221 -2.4003 -2.4003 -0.7236 -0.7236 0.5282 0.5282 0.5997 0.5997 1.0627 1.0627 1.7360 1.7360 2.1486 2.1486 2.2331 2.2331 2.6618 2.6618 8.9552 8.9552 10.0681 10.0681 11.0938 11.0938 11.4514 11.4514 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 0.2857 0.1435 ( 4521 PWs) bands (ev): -46.4933 -46.4933 -18.5423 -18.5423 -18.3750 -18.3750 -18.3446 -18.3446 -9.3624 -9.3624 -3.1440 -3.1440 -0.0365 -0.0365 0.2856 0.2856 0.5162 0.5162 1.2880 1.2880 1.6699 1.6699 2.3059 2.3059 2.7140 2.7140 2.9204 2.9204 8.0591 8.0591 10.5234 10.5234 10.6074 10.6074 10.9279 10.9279 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 0.2857 0.2869 ( 4511 PWs) bands (ev): -46.4933 -46.4933 -18.5423 -18.5423 -18.3750 -18.3750 -18.3445 -18.3445 -9.2586 -9.2586 -3.8684 -3.8684 -0.2857 -0.2857 0.2089 0.2089 1.2073 1.2073 1.3955 1.3955 1.8113 1.8113 2.4856 2.4856 3.1835 3.1835 3.7141 3.7141 6.9701 6.9701 9.4748 9.4748 10.4535 10.4535 10.8248 10.8248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4536 PWs) bands (ev): -46.4931 -46.4931 -18.5448 -18.5448 -18.3788 -18.3788 -18.3464 -18.3464 -9.3537 -9.3537 -2.3761 -2.3761 -0.6174 -0.6174 0.5011 0.5011 0.5979 0.5979 0.6954 0.6954 1.7394 1.7394 2.1824 2.1824 2.2470 2.2470 3.1812 3.1812 7.5929 7.5929 9.6688 9.6688 11.5143 11.5143 11.8846 11.8846 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 0.4286 0.1435 ( 4532 PWs) bands (ev): -46.4931 -46.4931 -18.5448 -18.5448 -18.3788 -18.3788 -18.3463 -18.3463 -9.2947 -9.2947 -3.1017 -3.1017 -0.1477 -0.1477 0.2704 0.2704 0.5297 0.5297 1.2463 1.2463 1.7286 1.7286 2.2378 2.2378 2.8959 2.8959 3.1788 3.1788 6.8559 6.8559 10.2220 10.2220 10.7207 10.7207 11.5691 11.5691 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 0.4286 0.2869 ( 4536 PWs) bands (ev): -46.4931 -46.4931 -18.5448 -18.5448 -18.3789 -18.3789 -18.3463 -18.3463 -9.1923 -9.1923 -3.8178 -3.8178 -0.5102 -0.5102 0.2143 0.2143 1.2118 1.2118 1.5286 1.5286 2.0098 2.0098 2.6791 2.6791 3.2397 3.2397 3.7076 3.7076 5.7208 5.7208 9.6284 9.6284 10.8695 10.8695 11.3236 11.3236 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 = 0.1429 0.1429-0.0000 ( 4505 PWs) bands (ev): -46.4935 -46.4935 -18.5405 -18.5405 -18.3719 -18.3719 -18.3431 -18.3431 -9.4724 -9.4724 -2.4173 -2.4173 -0.7913 -0.7913 0.5306 0.5306 0.6185 0.6185 1.3745 1.3745 1.7300 1.7300 2.0022 2.0022 2.2281 2.2281 2.4784 2.4784 10.3265 10.3265 10.5852 10.5852 10.7602 10.7602 11.0608 11.0608 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 = 0.1429 0.1429 0.1435 ( 4505 PWs) bands (ev): -46.4935 -46.4935 -18.5405 -18.5405 -18.3720 -18.3720 -18.3432 -18.3432 -9.4122 -9.4122 -3.1740 -3.1740 0.0043 0.0043 0.3479 0.3479 0.4980 0.4980 1.3071 1.3071 1.5531 1.5531 2.3946 2.3946 2.6324 2.6324 2.8589 2.8589 9.3430 9.3430 9.9323 9.9323 10.4074 10.4074 11.0221 11.0221 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 = 0.1429 0.1429 0.2869 ( 4511 PWs) bands (ev): -46.4935 -46.4935 -18.5407 -18.5407 -18.3722 -18.3722 -18.3431 -18.3431 -9.3075 -9.3075 -3.9041 -3.9041 -0.0751 -0.0751 0.1727 0.1727 1.1695 1.1695 1.2973 1.2973 1.6255 1.6255 2.4272 2.4272 3.3402 3.3402 3.6718 3.6718 8.3186 8.3186 8.7432 8.7432 10.2279 10.2279 10.5127 10.5127 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 = 0.1429 0.2857-0.0000 ( 4510 PWs) bands (ev): -46.4932 -46.4932 -18.5428 -18.5428 -18.3746 -18.3746 -18.3473 -18.3473 -9.3978 -9.3978 -2.3899 -2.3899 -0.6797 -0.6797 0.5359 0.5359 0.6138 0.6138 1.1031 1.1031 1.6872 1.6872 1.9491 1.9491 2.3615 2.3615 2.6839 2.6839 9.1095 9.1095 10.1255 10.1255 11.0251 11.0251 11.4238 11.4238 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 = 0.1429 0.2857 0.1435 ( 4519 PWs) bands (ev): -46.4932 -46.4932 -18.5429 -18.5429 -18.3747 -18.3747 -18.3473 -18.3473 -9.3385 -9.3385 -3.1228 -3.1228 -0.0209 -0.0209 0.2849 0.2849 0.5124 0.5124 1.2791 1.2791 1.7354 1.7354 2.3278 2.3278 2.6692 2.6692 2.8755 2.8755 8.2055 8.2055 9.9734 9.9734 10.5900 10.5900 11.2316 11.2316 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 = 0.1429 0.2857 0.2869 ( 4518 PWs) bands (ev): -46.4932 -46.4932 -18.5430 -18.5430 -18.3748 -18.3748 -18.3472 -18.3472 -9.2353 -9.2353 -3.8423 -3.8423 -0.2687 -0.2687 0.1220 0.1220 1.2039 1.2039 1.4728 1.4728 1.9275 1.9275 2.4679 2.4679 3.1904 3.1904 3.6074 3.6074 7.1150 7.1150 8.8320 8.8320 10.6158 10.6158 10.9931 10.9931 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 = 0.1429 0.4286-0.0000 ( 4538 PWs) bands (ev): -46.4930 -46.4930 -18.5451 -18.5451 -18.3780 -18.3780 -18.3492 -18.3492 -9.3364 -9.3364 -2.3671 -2.3671 -0.5740 -0.5740 0.5065 0.5065 0.6072 0.6072 0.7658 0.7658 1.7057 1.7057 1.9464 1.9464 2.3491 2.3491 3.2526 3.2526 7.8171 7.8171 9.7377 9.7377 11.1307 11.1307 12.1312 12.1312 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 = 0.1429 0.4286 0.1435 ( 4531 PWs) bands (ev): -46.4930 -46.4930 -18.5451 -18.5451 -18.3780 -18.3780 -18.3492 -18.3492 -9.2777 -9.2777 -3.0819 -3.0819 -0.1149 -0.1149 0.2624 0.2624 0.5329 0.5329 1.2402 1.2402 1.7682 1.7682 2.2604 2.2604 2.7576 2.7576 3.2561 3.2561 7.0503 7.0503 10.1669 10.1669 10.2876 10.2876 11.8428 11.8428 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 = 0.1429 0.4286 0.2869 ( 4522 PWs) bands (ev): -46.4929 -46.4929 -18.5451 -18.5451 -18.3780 -18.3780 -18.3491 -18.3491 -9.1758 -9.1758 -3.7930 -3.7930 -0.4741 -0.4741 0.1288 0.1288 1.2087 1.2087 1.5919 1.5919 2.0958 2.0958 2.6691 2.6691 3.2693 3.2693 3.6090 3.6090 5.9046 5.9046 9.0491 9.0491 10.9771 10.9771 11.3866 11.3866 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 = 0.2857 0.2857-0.0000 ( 4519 PWs) bands (ev): -46.4929 -46.4929 -18.5445 -18.5445 -18.3750 -18.3750 -18.3523 -18.3523 -9.3423 -9.3423 -2.3661 -2.3661 -0.5697 -0.5697 0.5389 0.5389 0.6073 0.6073 1.1405 1.1405 1.4179 1.4179 1.8133 1.8133 2.5028 2.5028 2.9727 2.9727 9.2352 9.2352 10.1730 10.1730 10.4719 10.4719 10.6231 10.6231 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 = 0.2857 0.2857 0.1435 ( 4517 PWs) bands (ev): -46.4929 -46.4929 -18.5445 -18.5445 -18.3750 -18.3750 -18.3523 -18.3523 -9.2837 -9.2837 -3.0754 -3.0754 -0.0083 -0.0083 0.2381 0.2381 0.5243 0.5243 1.2448 1.2448 1.8294 1.8294 2.3614 2.3614 2.5840 2.5840 3.0410 3.0410 8.3732 8.3732 8.9563 8.9563 10.5660 10.5660 11.7397 11.7398 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 = 0.2857 0.2857 0.2869 ( 4527 PWs) bands (ev): -46.4929 -46.4929 -18.5446 -18.5446 -18.3752 -18.3752 -18.3523 -18.3523 -9.1819 -9.1819 -3.7840 -3.7840 -0.2799 -0.2799 -0.0487 -0.0487 1.2173 1.2173 1.6080 1.6080 2.2567 2.2567 2.4763 2.4763 3.1978 3.1978 3.4648 3.4648 7.3137 7.3137 7.6980 7.6980 10.8363 10.8363 11.2821 11.2821 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 = 0.2857 0.4286-0.0000 ( 4523 PWs) bands (ev): -46.4927 -46.4927 -18.5460 -18.5460 -18.3765 -18.3765 -18.3548 -18.3548 -9.2967 -9.2967 -2.3464 -2.3464 -0.4649 -0.4649 0.5156 0.5156 0.5883 0.5883 0.9324 0.9324 1.4101 1.4101 1.7446 1.7446 2.5282 2.5282 3.5232 3.5232 8.4005 8.4005 9.9120 9.9120 10.4645 10.4645 10.7540 10.7540 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 = 0.2857 0.4286 0.1435 ( 4525 PWs) bands (ev): -46.4927 -46.4927 -18.5461 -18.5461 -18.3766 -18.3766 -18.3548 -18.3548 -9.2387 -9.2387 -3.0375 -3.0375 -0.0517 -0.0517 0.2019 0.2019 0.5539 0.5539 1.2040 1.2040 1.8276 1.8276 2.3070 2.3070 2.6249 2.6249 3.4953 3.4953 7.5245 7.5245 9.0780 9.0780 10.3811 10.3811 11.7856 11.7856 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 = 0.2857 0.4286 0.2869 ( 4528 PWs) bands (ev): -46.4927 -46.4927 -18.5461 -18.5461 -18.3767 -18.3767 -18.3547 -18.3547 -9.1380 -9.1380 -3.7373 -3.7373 -0.4021 -0.4021 -0.0766 -0.0766 1.2034 1.2034 1.7014 1.7014 2.3715 2.3715 2.6671 2.6671 3.3252 3.3252 3.5109 3.5109 6.3330 6.3330 7.8537 7.8537 11.0320 11.0320 11.4601 11.4601 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 = 0.4286 0.4286-0.0000 ( 4525 PWs) bands (ev): -46.4924 -46.4924 -18.5470 -18.5470 -18.3764 -18.3764 -18.3580 -18.3580 -9.2642 -9.2642 -2.3293 -2.3293 -0.3601 -0.3601 0.5104 0.5104 0.5482 0.5482 1.0611 1.0611 1.1306 1.1306 1.6462 1.6462 2.6591 2.6591 3.9629 3.9629 8.9346 8.9346 9.5688 9.5688 10.0319 10.0319 10.2100 10.2100 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 = 0.4286 0.4286 0.1435 ( 4503 PWs) bands (ev): -46.4924 -46.4924 -18.5470 -18.5470 -18.3764 -18.3764 -18.3579 -18.3579 -9.2067 -9.2067 -3.0020 -3.0020 -0.0360 -0.0360 0.1458 0.1458 0.5853 0.5853 1.1567 1.1567 1.8383 1.8383 2.2534 2.2534 2.6958 2.6958 3.8989 3.8989 7.8120 7.8120 8.2817 8.2817 10.3689 10.3689 11.2994 11.2995 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 = 0.4286 0.4286 0.2869 ( 4521 PWs) bands (ev): -46.4924 -46.4924 -18.5471 -18.5471 -18.3766 -18.3766 -18.3580 -18.3580 -9.1071 -9.1071 -3.6928 -3.6928 -0.3917 -0.3917 -0.1983 -0.1983 1.1696 1.1696 1.7830 1.7830 2.5866 2.5866 2.6867 2.6867 3.3155 3.3155 3.7722 3.7722 6.5478 6.5478 6.9545 6.9545 10.7837 10.7837 11.7473 11.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8235 ev ! total energy = -207.19582610 Ry Harris-Foulkes estimate = -207.19582610 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.81561877 Ry hartree contribution = 64.88529175 Ry xc contribution = -55.68621112 Ry ewald contribution = -116.57928797 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaAuC2.save init_run : 0.87s CPU 1.25s WALL ( 1 calls) electrons : 20.72s CPU 22.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.75s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 17.47s CPU 19.16s WALL ( 10 calls) sum_band : 2.78s CPU 2.83s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.42s CPU 0.43s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 630 calls) cegterg : 16.80s CPU 17.03s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.37s WALL ( 300 calls) addusdens : 0.34s CPU 0.35s WALL ( 10 calls) Called by *egterg: h_psi : 11.01s CPU 11.29s WALL ( 1257 calls) s_psi : 0.41s CPU 0.34s WALL ( 1257 calls) g_psi : 0.02s CPU 0.03s WALL ( 927 calls) cdiaghg : 4.44s CPU 4.41s WALL ( 1227 calls) cegterg:over : 0.49s CPU 0.47s WALL ( 927 calls) cegterg:upda : 0.44s CPU 0.43s WALL ( 927 calls) cegterg:last : 0.15s CPU 0.16s WALL ( 301 calls) cdiaghg:chol : 0.30s CPU 0.26s WALL ( 1227 calls) cdiaghg:inve : 0.08s CPU 0.11s WALL ( 1227 calls) cdiaghg:para : 0.33s CPU 0.27s WALL ( 2454 calls) Called by h_psi: h_psi:vloc : 10.14s CPU 10.36s WALL ( 1257 calls) h_psi:vnl : 0.85s CPU 0.91s WALL ( 1257 calls) add_vuspsi : 0.38s CPU 0.43s WALL ( 1257 calls) General routines calbec : 0.59s CPU 0.61s WALL ( 1557 calls) fft : 0.08s CPU 0.09s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 11.05s CPU 11.43s WALL ( 145852 calls) interpolate : 0.01s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.20s CPU 4.34s WALL ( 146261 calls) PWSCF : 24.14s CPU 31.12s WALL This run was terminated on: 16: 6: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=