Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:50 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 39 32 9 986 731 117 Max 40 33 10 990 747 121 Sum 1417 1165 349 35557 26565 4279 bravais-lattice index = 14 lattice parameter (alat) = 7.9824 a.u. unit-cell volume = 359.6570 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 7.982419 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Na 9.00 22.98980 Na( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 35557 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 26565 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 188, 24) NL pseudopotentials 0.04 Mb ( 94, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 277) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 188, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.02 Mb ( 28, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 15.99368, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 11.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 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 = 2.00E-04, avg # of iterations = 1.6 total cpu time spent up to now is 5.5 secs total energy = -127.37425427 Ry Harris-Foulkes estimate = -127.39115113 Ry estimated scf accuracy < 0.03113688 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.3 secs total energy = -127.38172016 Ry Harris-Foulkes estimate = -127.38415114 Ry estimated scf accuracy < 0.00486644 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 9.1 secs total energy = -127.38281857 Ry Harris-Foulkes estimate = -127.38273505 Ry estimated scf accuracy < 0.00016778 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.1 total cpu time spent up to now is 11.3 secs total energy = -127.38284351 Ry Harris-Foulkes estimate = -127.38284129 Ry estimated scf accuracy < 0.00000118 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-09, avg # of iterations = 2.6 total cpu time spent up to now is 13.3 secs total energy = -127.38284427 Ry Harris-Foulkes estimate = -127.38284401 Ry estimated scf accuracy < 0.00000014 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -48.3395 -48.3395 -20.3780 -20.3780 -20.1994 -20.1994 -20.1994 -20.1994 -11.4850 -11.4850 0.9550 0.9550 1.4760 1.4760 1.4760 1.4760 5.4594 5.4594 11.1505 11.1505 11.1505 11.1505 11.1505 11.1505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3341 PWs) bands (ev): -48.3393 -48.3393 -20.3788 -20.3788 -20.2011 -20.2011 -20.1994 -20.1994 -11.4351 -11.4351 0.6521 0.6521 1.1959 1.1959 1.4198 1.4198 6.1326 6.1326 10.5575 10.5575 11.3602 11.3602 11.3649 11.3649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3353 PWs) bands (ev): -48.3392 -48.3392 -20.3813 -20.3813 -20.2056 -20.2056 -20.1999 -20.1999 -11.3193 -11.3193 -0.1481 -0.1481 0.9980 0.9980 1.2993 1.2993 7.1568 7.1568 10.3101 10.3101 11.2135 11.2135 11.2211 11.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3326 PWs) bands (ev): -48.3391 -48.3391 -20.3832 -20.3832 -20.2089 -20.2089 -20.2002 -20.2002 -11.2224 -11.2224 -0.6990 -0.6990 0.8979 0.8979 1.2081 1.2081 7.4706 7.4706 10.8611 10.8611 10.8686 10.8686 11.0372 11.0372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3341 PWs) bands (ev): -48.3393 -48.3393 -20.3788 -20.3788 -20.2011 -20.2011 -20.1994 -20.1994 -11.4351 -11.4351 0.6521 0.6521 1.1959 1.1959 1.4198 1.4198 6.1326 6.1326 10.5575 10.5575 11.3602 11.3602 11.3649 11.3649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3347 PWs) bands (ev): -48.3393 -48.3393 -20.3792 -20.3792 -20.2012 -20.2012 -20.2000 -20.2000 -11.4197 -11.4197 0.6209 0.6209 1.1260 1.1260 1.3303 1.3303 6.3559 6.3559 10.1903 10.1903 11.6087 11.6087 11.6289 11.6289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3349 PWs) bands (ev): -48.3392 -48.3392 -20.3810 -20.3810 -20.2045 -20.2045 -20.2006 -20.2006 -11.3287 -11.3287 0.0616 0.0616 0.9155 0.9155 1.1927 1.1927 7.3189 7.3189 9.7462 9.7462 10.8165 10.8165 11.8126 11.8126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3327 PWs) bands (ev): -48.3391 -48.3391 -20.3830 -20.3830 -20.2078 -20.2078 -20.2011 -20.2011 -11.2272 -11.2272 -0.4909 -0.4909 0.7545 0.7545 1.0647 1.0647 7.9199 7.9199 10.0474 10.0474 10.5008 10.5008 11.4226 11.4226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3331 PWs) bands (ev): -48.3391 -48.3391 -20.3836 -20.3836 -20.2088 -20.2088 -20.2013 -20.2013 -11.1942 -11.1942 -0.6454 -0.6454 0.6668 0.6668 1.0541 1.0541 8.0319 8.0319 10.0010 10.0010 11.0586 11.0586 11.1809 11.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3347 PWs) bands (ev): -48.3391 -48.3391 -20.3825 -20.3825 -20.2070 -20.2070 -20.2009 -20.2009 -11.2569 -11.2569 -0.3334 -0.3334 0.7266 0.7266 1.1612 1.1612 7.8813 7.8813 10.2004 10.2004 10.4541 10.4541 11.3335 11.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3351 PWs) bands (ev): -48.3393 -48.3393 -20.3803 -20.3803 -20.2035 -20.2035 -20.2001 -20.2001 -11.3643 -11.3643 0.2382 0.2382 0.9624 0.9624 1.3083 1.3083 6.9668 6.9668 10.0830 10.0830 11.1675 11.1675 11.7998 11.7998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3353 PWs) bands (ev): -48.3392 -48.3392 -20.3813 -20.3813 -20.2056 -20.2056 -20.1999 -20.1999 -11.3193 -11.3193 -0.1481 -0.1481 0.9980 0.9980 1.2993 1.2993 7.1568 7.1568 10.3101 10.3101 11.2135 11.2135 11.2211 11.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3349 PWs) bands (ev): -48.3392 -48.3392 -20.3810 -20.3810 -20.2045 -20.2045 -20.2006 -20.2006 -11.3287 -11.3287 0.0616 0.0616 0.9155 0.9155 1.1927 1.1927 7.3189 7.3189 9.7462 9.7462 10.8165 10.8165 11.8126 11.8126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3339 PWs) bands (ev): -48.3392 -48.3392 -20.3819 -20.3819 -20.2050 -20.2050 -20.2018 -20.2018 -11.2783 -11.2783 -0.0780 -0.0780 0.7635 0.7635 1.0334 1.0334 7.6837 7.6837 9.0246 9.0246 10.5849 10.5849 12.7796 12.7798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3334 PWs) bands (ev): -48.3391 -48.3391 -20.3832 -20.3832 -20.2069 -20.2069 -20.2027 -20.2027 -11.2045 -11.2045 -0.3464 -0.3464 0.5649 0.5649 0.8760 0.8760 8.0182 8.0182 8.9810 8.9810 10.5554 10.5554 12.7359 12.7359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3313 PWs) bands (ev): -48.3390 -48.3390 -20.3839 -20.3839 -20.2077 -20.2077 -20.2033 -20.2033 -11.1632 -11.1632 -0.3777 -0.3777 0.2321 0.2321 0.8558 0.8558 8.3848 8.3848 9.5172 9.5172 10.7192 10.7192 12.1972 12.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3324 PWs) bands (ev): -48.3390 -48.3390 -20.3836 -20.3836 -20.2077 -20.2077 -20.2026 -20.2026 -11.1871 -11.1871 -0.3293 -0.3293 0.2386 0.2386 0.9854 0.9854 8.8174 8.8174 9.6420 9.6420 10.2637 10.2637 11.7707 11.7707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3347 PWs) bands (ev): -48.3391 -48.3391 -20.3825 -20.3825 -20.2070 -20.2070 -20.2009 -20.2009 -11.2569 -11.2569 -0.3334 -0.3334 0.7266 0.7266 1.1612 1.1612 7.8813 7.8813 10.2004 10.2004 10.4541 10.4541 11.3335 11.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3326 PWs) bands (ev): -48.3391 -48.3391 -20.3832 -20.3832 -20.2089 -20.2089 -20.2002 -20.2002 -11.2224 -11.2224 -0.6990 -0.6990 0.8979 0.8979 1.2081 1.2081 7.4706 7.4706 10.8611 10.8611 10.8686 10.8686 11.0372 11.0372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3327 PWs) bands (ev): -48.3391 -48.3391 -20.3830 -20.3830 -20.2078 -20.2078 -20.2011 -20.2011 -11.2272 -11.2272 -0.4909 -0.4909 0.7545 0.7545 1.0647 1.0647 7.9199 7.9199 10.0474 10.0474 10.5008 10.5008 11.4226 11.4226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3334 PWs) bands (ev): -48.3391 -48.3391 -20.3832 -20.3832 -20.2069 -20.2069 -20.2027 -20.2027 -11.2045 -11.2045 -0.3464 -0.3464 0.5649 0.5649 0.8760 0.8760 8.0182 8.0182 8.9810 8.9810 10.5554 10.5554 12.7359 12.7359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3326 PWs) bands (ev): -48.3390 -48.3390 -20.3837 -20.3837 -20.2073 -20.2073 -20.2033 -20.2033 -11.1710 -11.1710 -0.4719 -0.4719 0.5484 0.5484 0.8199 0.8199 7.5406 7.5406 8.3971 8.3971 11.6177 11.6177 14.1923 14.1924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3320 PWs) bands (ev): -48.3390 -48.3390 -20.3840 -20.3840 -20.2074 -20.2074 -20.2039 -20.2039 -11.1526 -11.1526 -0.4386 -0.4386 0.3799 0.3799 0.7492 0.7492 7.7611 7.7611 8.6936 8.6936 11.6418 11.6418 13.4850 13.4850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3313 PWs) bands (ev): -48.3390 -48.3390 -20.3839 -20.3839 -20.2077 -20.2077 -20.2033 -20.2033 -11.1632 -11.1632 -0.3777 -0.3777 0.2321 0.2321 0.8558 0.8558 8.3848 8.3848 9.5172 9.5172 10.7192 10.7192 12.1972 12.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3331 PWs) bands (ev): -48.3391 -48.3391 -20.3836 -20.3836 -20.2088 -20.2088 -20.2013 -20.2013 -11.1942 -11.1942 -0.6454 -0.6454 0.6668 0.6668 1.0541 1.0541 8.0319 8.0319 10.0010 10.0010 11.0586 11.0586 11.1809 11.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3349 PWs) bands (ev): -48.3392 -48.3392 -20.3810 -20.3810 -20.2045 -20.2045 -20.2006 -20.2006 -11.3287 -11.3287 0.0616 0.0616 0.9155 0.9155 1.1927 1.1927 7.3189 7.3189 9.7462 9.7462 10.8165 10.8165 11.8126 11.8126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3351 PWs) bands (ev): -48.3393 -48.3393 -20.3803 -20.3803 -20.2035 -20.2035 -20.2001 -20.2001 -11.3643 -11.3643 0.2382 0.2382 0.9624 0.9624 1.3083 1.3083 6.9668 6.9668 10.0830 10.0830 11.1675 11.1675 11.7998 11.7998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3328 PWs) bands (ev): -48.3391 -48.3391 -20.3825 -20.3825 -20.2063 -20.2063 -20.2017 -20.2017 -11.2470 -11.2470 -0.2281 -0.2281 0.6249 0.6249 1.0268 1.0268 8.2084 8.2084 9.4988 9.4988 10.0825 10.0825 12.1580 12.1580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3322 PWs) bands (ev): -48.3390 -48.3390 -20.3837 -20.3837 -20.2078 -20.2078 -20.2027 -20.2027 -11.1797 -11.1797 -0.4152 -0.4152 0.3804 0.3804 0.8783 0.8783 8.7854 8.7854 9.4121 9.4121 10.2948 10.2948 11.8550 11.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3327 PWs) bands (ev): -48.3391 -48.3391 -20.3830 -20.3830 -20.2078 -20.2078 -20.2011 -20.2011 -11.2272 -11.2272 -0.4909 -0.4909 0.7545 0.7545 1.0647 1.0647 7.9199 7.9199 10.0474 10.0474 10.5008 10.5008 11.4226 11.4226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3347 PWs) bands (ev): -48.3391 -48.3391 -20.3825 -20.3825 -20.2070 -20.2070 -20.2009 -20.2009 -11.2569 -11.2569 -0.3334 -0.3334 0.7266 0.7266 1.1612 1.1612 7.8813 7.8813 10.2004 10.2004 10.4541 10.4541 11.3335 11.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3328 PWs) bands (ev): -48.3391 -48.3391 -20.3825 -20.3825 -20.2063 -20.2063 -20.2017 -20.2017 -11.2470 -11.2470 -0.2281 -0.2281 0.6249 0.6249 1.0268 1.0268 8.2084 8.2084 9.4988 9.4988 10.0825 10.0825 12.1580 12.1581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3334 PWs) bands (ev): -48.3391 -48.3391 -20.3832 -20.3832 -20.2069 -20.2069 -20.2027 -20.2027 -11.2045 -11.2045 -0.3464 -0.3464 0.5649 0.5649 0.8760 0.8760 8.0182 8.0182 8.9810 8.9810 10.5554 10.5554 12.7359 12.7359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3336 PWs) bands (ev): -48.3390 -48.3390 -20.3839 -20.3839 -20.2072 -20.2072 -20.2040 -20.2040 -11.1611 -11.1611 -0.3637 -0.3637 0.3769 0.3769 0.6842 0.6842 8.2292 8.2292 9.0535 9.0535 10.7683 10.7683 12.5268 12.5268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3320 PWs) bands (ev): -48.3390 -48.3390 -20.3841 -20.3841 -20.2071 -20.2071 -20.2044 -20.2044 -11.1501 -11.1501 -0.2170 -0.2170 0.0941 0.0941 0.6704 0.6704 8.7317 8.7317 9.6359 9.6359 10.5111 10.5111 11.5332 11.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3322 PWs) bands (ev): -48.3390 -48.3390 -20.3837 -20.3837 -20.2078 -20.2078 -20.2027 -20.2027 -11.1797 -11.1797 -0.4152 -0.4152 0.3804 0.3804 0.8783 0.8783 8.7854 8.7854 9.4121 9.4121 10.2948 10.2948 11.8550 11.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3331 PWs) bands (ev): -48.3391 -48.3391 -20.3836 -20.3836 -20.2088 -20.2088 -20.2013 -20.2013 -11.1942 -11.1942 -0.6454 -0.6454 0.6668 0.6668 1.0541 1.0541 8.0319 8.0319 10.0010 10.0010 11.0586 11.0586 11.1809 11.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3322 PWs) bands (ev): -48.3390 -48.3390 -20.3837 -20.3837 -20.2078 -20.2078 -20.2027 -20.2027 -11.1797 -11.1797 -0.4152 -0.4152 0.3804 0.3804 0.8783 0.8783 8.7854 8.7854 9.4121 9.4121 10.2948 10.2948 11.8550 11.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3336 PWs) bands (ev): -48.3390 -48.3390 -20.3839 -20.3839 -20.2072 -20.2072 -20.2040 -20.2040 -11.1611 -11.1611 -0.3637 -0.3637 0.3769 0.3769 0.6842 0.6842 8.2292 8.2292 9.0535 9.0535 10.7683 10.7683 12.5268 12.5268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3320 PWs) bands (ev): -48.3390 -48.3390 -20.3840 -20.3840 -20.2074 -20.2074 -20.2039 -20.2039 -11.1526 -11.1526 -0.4386 -0.4386 0.3799 0.3799 0.7492 0.7492 7.7611 7.7611 8.6936 8.6936 11.6418 11.6418 13.4850 13.4850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3313 PWs) bands (ev): -48.3390 -48.3390 -20.3839 -20.3839 -20.2077 -20.2077 -20.2033 -20.2033 -11.1632 -11.1632 -0.3777 -0.3777 0.2321 0.2321 0.8558 0.8558 8.3848 8.3848 9.5172 9.5172 10.7192 10.7192 12.1972 12.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3322 PWs) bands (ev): -48.3390 -48.3390 -20.3837 -20.3837 -20.2078 -20.2078 -20.2027 -20.2027 -11.1797 -11.1797 -0.4152 -0.4152 0.3804 0.3804 0.8783 0.8783 8.7854 8.7854 9.4121 9.4121 10.2948 10.2948 11.8550 11.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3324 PWs) bands (ev): -48.3390 -48.3390 -20.3836 -20.3836 -20.2077 -20.2077 -20.2026 -20.2026 -11.1871 -11.1871 -0.3293 -0.3293 0.2386 0.2386 0.9854 0.9854 8.8174 8.8174 9.6420 9.6420 10.2637 10.2637 11.7707 11.7708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3320 PWs) bands (ev): -48.3390 -48.3390 -20.3841 -20.3841 -20.2071 -20.2071 -20.2044 -20.2044 -11.1501 -11.1501 -0.2170 -0.2170 0.0941 0.0941 0.6704 0.6704 8.7317 8.7317 9.6359 9.6359 10.5111 10.5111 11.5332 11.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4847 ev ! total energy = -127.38284433 Ry Harris-Foulkes estimate = -127.38284433 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.77606419 Ry hartree contribution = 47.93551233 Ry xc contribution = -23.58096066 Ry ewald contribution = -64.96133181 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file NaBr.save init_run : 0.60s CPU 0.66s WALL ( 1 calls) electrons : 12.47s CPU 14.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.56s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.71s CPU 11.95s WALL ( 7 calls) sum_band : 1.69s CPU 1.72s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.02s CPU 0.02s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 660 calls) cegterg : 10.55s CPU 10.73s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.04s WALL ( 308 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 8.16s CPU 8.41s WALL ( 1169 calls) s_psi : 0.06s CPU 0.06s WALL ( 1169 calls) g_psi : 0.01s CPU 0.01s WALL ( 817 calls) cdiaghg : 2.23s CPU 2.21s WALL ( 1081 calls) cegterg:over : 0.20s CPU 0.18s WALL ( 817 calls) cegterg:upda : 0.14s CPU 0.15s WALL ( 817 calls) cegterg:last : 0.05s CPU 0.07s WALL ( 308 calls) cdiaghg:chol : 0.13s CPU 0.12s WALL ( 1081 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1081 calls) cdiaghg:para : 0.18s CPU 0.16s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 8.00s CPU 8.22s WALL ( 1169 calls) h_psi:vnl : 0.16s CPU 0.18s WALL ( 1169 calls) add_vuspsi : 0.06s CPU 0.07s WALL ( 1169 calls) General routines calbec : 0.12s CPU 0.14s WALL ( 1477 calls) fft : 0.06s CPU 0.05s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 9.05s CPU 9.27s WALL ( 93588 calls) interpolate : 0.03s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 2.85s CPU 2.87s WALL ( 93855 calls) PWSCF : 14.59s CPU 19.85s WALL This run was terminated on: 16: 3:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=