Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59: 9 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 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 43 36 10 1285 964 152 Max 44 37 11 1288 976 155 Sum 1565 1305 373 46297 34889 5497 bravais-lattice index = 14 lattice parameter (alat) = 7.7743 a.u. unit-cell volume = 469.8826 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 7.774333 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 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. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 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_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 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_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 Dense grid: 46297 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 34889 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 258, 72) NL pseudopotentials 0.46 Mb ( 129, 232) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1288) G-vector shells 0.00 Mb ( 294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 258, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.51 Mb ( 232, 2, 72) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.98738, renormalised to 60.00000 Starting wfc are 68 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.6 total cpu time spent up to now is 12.3 secs total energy = -400.49728802 Ry Harris-Foulkes estimate = -400.56909138 Ry estimated scf accuracy < 0.14439587 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.4 secs total energy = -400.51324914 Ry Harris-Foulkes estimate = -400.51419507 Ry estimated scf accuracy < 0.00368273 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-06, avg # of iterations = 5.2 total cpu time spent up to now is 22.2 secs total energy = -400.51397554 Ry Harris-Foulkes estimate = -400.51408378 Ry estimated scf accuracy < 0.00028195 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -400.51403987 Ry Harris-Foulkes estimate = -400.51404190 Ry estimated scf accuracy < 0.00002072 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 30.4 secs total energy = -400.51404278 Ry Harris-Foulkes estimate = -400.51404272 Ry estimated scf accuracy < 0.00000008 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.4 total cpu time spent up to now is 36.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -33.8617 -33.8617 -33.8476 -33.8476 -6.2934 -6.2934 -6.1290 -6.1290 -6.1290 -6.1290 -6.1133 -6.1133 -5.9411 -5.9411 -5.9411 -5.9411 -5.4604 -5.4604 -1.1179 -1.1179 -1.1179 -1.1179 3.5641 3.5641 3.5695 3.5695 3.5695 3.5695 6.5518 6.5518 6.5518 6.5518 7.8186 7.8186 8.8776 8.8776 8.8776 8.8776 8.9144 8.9144 12.4913 12.4913 12.5449 12.5449 12.5449 12.5449 14.9301 14.9301 14.9861 14.9861 14.9861 14.9861 16.7959 16.7959 16.7959 16.7959 16.8756 16.8756 23.6032 23.6032 23.6090 23.6090 23.6090 23.6092 24.0242 24.0242 24.0426 24.0426 24.0426 24.0426 24.1514 24.1514 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 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 0.1667 ( 4356 PWs) bands (ev): -33.8605 -33.8605 -33.8482 -33.8482 -6.3132 -6.3132 -6.2614 -6.2614 -6.1582 -6.1582 -6.1129 -6.1129 -6.0399 -6.0399 -5.9502 -5.9502 -5.0204 -5.0204 -1.4316 -1.4316 -0.9167 -0.9167 2.9735 2.9735 3.6194 3.6194 3.6225 3.6225 6.1877 6.1877 6.5604 6.5604 8.4929 8.4929 8.5212 8.5212 8.5422 8.5422 10.2037 10.2037 12.5937 12.5937 12.6061 12.6061 12.7176 12.7176 14.5069 14.5069 15.6623 15.6623 15.6768 15.6768 16.3021 16.3021 16.3412 16.3412 16.4006 16.4006 21.7721 21.7721 22.6418 22.6418 23.9971 23.9971 24.0127 24.0127 24.3972 24.3972 24.4063 24.4063 25.0822 25.0822 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 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 0.3333 ( 4340 PWs) bands (ev): -33.8574 -33.8574 -33.8504 -33.8504 -6.4571 -6.4571 -6.4104 -6.4104 -6.1590 -6.1590 -6.0805 -6.0805 -6.0699 -6.0699 -5.9774 -5.9774 -4.2183 -4.2183 -2.2418 -2.2418 -0.3263 -0.3263 1.7914 1.7914 3.7397 3.7397 3.7413 3.7413 6.0495 6.0495 6.5124 6.5124 7.8964 7.8964 7.9011 7.9011 10.1837 10.1837 12.5842 12.5842 12.8727 12.8727 12.8866 12.8866 13.2650 13.2650 13.3910 13.3910 15.2368 15.2368 15.4391 15.4391 15.4788 15.4788 17.1039 17.1039 17.1093 17.1093 18.5533 18.5533 21.9301 21.9301 23.8954 23.8954 23.9131 23.9131 24.2171 24.2171 26.0707 26.0708 26.0819 26.0820 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 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 0.0000-0.5000 ( 4356 PWs) bands (ev): -33.8537 -33.8537 -33.8536 -33.8536 -6.4964 -6.4964 -6.4964 -6.4964 -6.1204 -6.1204 -6.1204 -6.1204 -6.0209 -6.0209 -6.0209 -6.0209 -3.2503 -3.2503 -3.2503 -3.2503 0.6097 0.6097 0.6097 0.6097 3.8085 3.8085 3.8085 3.8085 6.2983 6.2983 6.2983 6.2983 7.6117 7.6117 7.6117 7.6117 11.9275 11.9275 11.9276 11.9276 13.1061 13.1061 13.1062 13.1062 14.1385 14.1385 14.1387 14.1387 14.9855 14.9855 14.9856 14.9856 15.4059 15.4059 15.4060 15.4060 17.8795 17.8795 17.8796 17.8796 22.4323 22.4323 22.4324 22.4324 23.8051 23.8051 23.8051 23.8051 26.4786 26.4786 26.4786 26.4786 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 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 0.1667 0.1667 ( 4354 PWs) bands (ev): -33.8595 -33.8595 -33.8488 -33.8488 -6.3723 -6.3723 -6.3433 -6.3433 -6.1690 -6.1690 -6.1024 -6.1024 -6.0528 -6.0528 -5.9532 -5.9532 -4.7119 -4.7119 -1.4182 -1.4182 -1.0185 -1.0185 2.8503 2.8503 2.9001 2.9001 3.6676 3.6676 6.2276 6.2276 6.8073 6.8073 8.3531 8.3531 8.8401 8.8401 9.7601 9.7601 9.8222 9.8222 11.8232 11.8232 12.4745 12.4745 13.7207 13.7207 15.0835 15.0835 15.1379 15.1379 15.5493 15.5493 15.9273 15.9273 16.1294 16.1294 17.0609 17.0609 21.5931 21.5931 21.9180 21.9180 23.1206 23.1206 23.9552 23.9552 23.9797 23.9797 24.4798 24.4798 25.9627 25.9627 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 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 0.1667 0.3333 ( 4339 PWs) bands (ev): -33.8567 -33.8567 -33.8506 -33.8506 -6.5128 -6.5128 -6.4480 -6.4480 -6.1550 -6.1550 -6.0789 -6.0789 -6.0624 -6.0624 -5.9744 -5.9744 -3.9906 -3.9906 -2.0788 -2.0788 -0.5627 -0.5627 1.5589 1.5589 2.8489 2.8489 3.7708 3.7708 6.0541 6.0541 7.4806 7.4806 7.9563 7.9563 8.9903 8.9903 10.2437 10.2437 11.6558 11.6558 11.7350 11.7350 12.7042 12.7042 13.4508 13.4508 14.3946 14.3946 15.0406 15.0406 15.2953 15.2953 16.7553 16.7553 16.8513 16.8513 17.2848 17.2848 18.4826 18.4826 21.6353 21.6353 22.6757 22.6757 23.8936 23.8936 24.4350 24.4350 25.3982 25.3982 25.6205 25.6205 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 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 0.1667-0.5000 ( 4334 PWs) bands (ev): -33.8535 -33.8535 -33.8534 -33.8534 -6.5386 -6.5386 -6.5329 -6.5329 -6.1174 -6.1174 -6.1133 -6.1133 -6.0167 -6.0167 -6.0115 -6.0115 -3.0640 -3.0640 -3.0494 -3.0494 0.2545 0.2545 0.4465 0.4465 2.8824 2.8824 3.8283 3.8283 6.0087 6.0087 7.7454 7.7454 7.8666 7.8666 8.5567 8.5567 11.3065 11.3065 11.7684 11.7684 12.0557 12.0557 12.7470 12.7470 13.5713 13.5713 14.9639 14.9639 15.2719 15.2719 15.4448 15.4448 15.4962 15.4962 16.4199 16.4199 17.4841 17.4841 17.9893 17.9893 21.5163 21.5163 22.7219 22.7219 23.2419 23.2419 23.8146 23.8146 26.3900 26.3903 26.7533 26.7543 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 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 0.3333 0.3333 ( 4350 PWs) bands (ev): -33.8550 -33.8550 -33.8515 -33.8515 -6.5991 -6.5991 -6.5424 -6.5424 -6.1333 -6.1333 -6.0841 -6.0841 -6.0339 -6.0339 -5.9764 -5.9764 -3.3782 -3.3782 -1.8230 -1.8230 -1.0423 -1.0423 0.6624 0.6624 2.2896 2.2896 3.8352 3.8352 5.9346 5.9346 8.0565 8.0565 9.2977 9.2977 10.3015 10.3015 10.5011 10.5011 11.0461 11.0461 11.3546 11.3546 12.1568 12.1568 12.6151 12.6151 14.6701 14.6701 15.4838 15.4838 16.2916 16.2916 16.4811 16.4811 17.5525 17.5525 17.9081 17.9081 17.9699 17.9699 18.6196 18.6196 23.8582 23.8582 23.9072 23.9072 24.3324 24.3324 25.4547 25.4547 25.6926 25.6928 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 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 0.3333-0.5000 ( 4356 PWs) bands (ev): -33.8531 -33.8531 -33.8530 -33.8530 -6.6207 -6.6207 -6.6076 -6.6076 -6.1069 -6.1069 -6.1007 -6.1007 -6.0022 -6.0022 -5.9932 -5.9932 -2.5636 -2.5636 -2.4766 -2.4766 -0.5623 -0.5623 -0.3270 -0.3270 2.2622 2.2622 3.8696 3.8696 5.9458 5.9458 8.0905 8.0905 9.8733 9.8733 10.4420 10.4420 10.6191 10.6191 11.1082 11.1082 11.3749 11.3749 11.7694 11.7694 14.2338 14.2338 14.4114 14.4114 15.2051 15.2051 15.3443 15.3443 16.7673 16.7673 17.1483 17.1483 17.6376 17.6376 18.1713 18.1713 18.3583 18.3583 23.5785 23.5785 23.8268 23.8268 24.8422 24.8422 25.1466 25.1466 26.9278 26.9302 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 0.9996 0.9996 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 4388 PWs) bands (ev): -33.8529 -33.8529 -33.8528 -33.8528 -6.6604 -6.6604 -6.6449 -6.6449 -6.1008 -6.1008 -6.0949 -6.0949 -5.9933 -5.9933 -5.9833 -5.9833 -2.0940 -2.0940 -1.8145 -1.8145 -1.1801 -1.1801 -1.1789 -1.1789 2.1981 2.1981 3.8912 3.8912 6.0084 6.0084 8.3380 8.3380 10.1193 10.1193 10.1697 10.1697 10.7597 10.7597 10.7815 10.7815 12.9973 12.9973 13.0146 13.0146 13.0655 13.0655 13.9458 13.9458 14.8122 14.8122 15.6764 15.6764 16.2848 16.2848 16.3393 16.3393 17.8942 17.8942 17.9740 17.9740 18.6517 18.6517 23.8276 23.8276 24.2587 24.2587 24.2644 24.2644 26.1329 26.1329 26.3123 26.3123 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 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 = 0.1667 0.1667 0.1667 ( 4338 PWs) bands (ev): -33.8585 -33.8585 -33.8493 -33.8493 -6.4397 -6.4397 -6.3491 -6.3491 -6.2204 -6.2204 -6.0740 -6.0740 -6.0642 -6.0642 -5.9627 -5.9627 -4.4439 -4.4439 -1.2385 -1.2385 -1.2317 -1.2317 2.6258 2.6258 2.8544 2.8544 2.8552 2.8552 6.9118 6.9118 6.9233 6.9233 8.7893 8.7893 9.4943 9.4943 9.7303 9.7303 9.7366 9.7366 10.9033 10.9033 13.4974 13.4974 13.5128 13.5128 14.0800 14.0800 15.7126 15.7126 15.8689 15.8689 15.8934 15.8934 16.6941 16.6941 16.7324 16.7324 21.4877 21.4877 21.8486 21.8486 21.8649 21.8649 22.9146 22.9146 24.7172 24.7172 24.7178 24.7178 26.4251 26.4252 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 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 = 0.1667 0.1667 0.3333 ( 4351 PWs) bands (ev): -33.8561 -33.8561 -33.8508 -33.8508 -6.5368 -6.5368 -6.4465 -6.4465 -6.2059 -6.2059 -6.0922 -6.0922 -6.0396 -6.0396 -5.9834 -5.9834 -3.7719 -3.7719 -1.9205 -1.9205 -0.6867 -0.6867 1.4328 1.4328 2.5209 2.5209 2.8168 2.8168 7.2120 7.2120 7.6873 7.6873 8.6821 8.6821 9.2615 9.2615 10.1831 10.1831 10.5721 10.5721 11.6819 11.6819 13.1230 13.1230 13.6883 13.6883 13.7905 13.7905 15.0264 15.0264 16.4209 16.4209 16.6392 16.6392 16.6617 16.6617 17.3518 17.3518 18.4203 18.4203 21.5873 21.5873 21.6744 21.6744 23.0943 23.0943 24.6562 24.6562 25.0158 25.0158 26.1265 26.1265 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 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 = 0.1667 0.1667-0.5000 ( 4346 PWs) bands (ev): -33.8533 -33.8533 -33.8532 -33.8532 -6.5428 -6.5428 -6.5414 -6.5414 -6.1435 -6.1435 -6.1421 -6.1421 -6.0108 -6.0108 -6.0074 -6.0074 -2.8693 -2.8693 -2.8686 -2.8686 0.2172 0.2172 0.2174 0.2174 2.6651 2.6651 2.6672 2.6672 7.6097 7.6097 7.6136 7.6136 8.7581 8.7581 8.7682 8.7682 10.6660 10.6660 10.6702 10.6702 12.8659 12.8659 12.8911 12.8911 14.0504 14.0504 14.1058 14.1058 15.1971 15.1971 15.2597 15.2597 16.5170 16.5170 16.5596 16.5596 17.5777 17.5777 17.6180 17.6180 21.5322 21.5322 21.5389 21.5389 23.4855 23.4855 23.4866 23.4866 26.1187 26.1187 26.1236 26.1236 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 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 = 0.1667 0.3333 0.3333 ( 4352 PWs) bands (ev): -33.8545 -33.8545 -33.8515 -33.8515 -6.5804 -6.5804 -6.5007 -6.5007 -6.2144 -6.2144 -6.1123 -6.1123 -6.0215 -6.0215 -6.0036 -6.0036 -3.1808 -3.1808 -1.6672 -1.6672 -1.0053 -1.0053 0.7359 0.7359 1.7899 1.7899 2.5185 2.5185 7.5936 7.5936 8.8473 8.8473 9.3411 9.3411 9.7075 9.7075 9.8610 9.8610 11.3515 11.3515 11.4077 11.4077 12.4651 12.4651 13.3528 13.3528 14.7476 14.7476 15.0557 15.0557 16.1135 16.1135 16.9779 16.9779 17.0800 17.0800 17.7119 17.7119 17.9810 17.9810 18.5205 18.5205 21.5894 21.5894 23.6665 23.6665 24.9053 24.9053 25.7403 25.7403 26.0446 26.0446 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 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 = 0.1667 0.3333-0.5000 ( 4356 PWs) bands (ev): -33.8528 -33.8528 -33.8528 -33.8528 -6.5797 -6.5797 -6.5701 -6.5701 -6.1571 -6.1571 -6.1530 -6.1530 -6.0186 -6.0186 -6.0119 -6.0119 -2.3856 -2.3856 -2.3139 -2.3139 -0.4573 -0.4573 -0.2708 -0.2708 1.7353 1.7353 2.4849 2.4849 7.7438 7.7438 8.7953 8.7953 9.2670 9.2670 9.6285 9.6285 10.7041 10.7041 10.9926 10.9926 12.4431 12.4431 12.6832 12.6832 14.2098 14.2098 14.4920 14.4920 14.9893 14.9893 15.2125 15.2125 16.5170 16.5170 17.2035 17.2035 17.2798 17.2798 17.7759 17.7759 18.2463 18.2463 21.5497 21.5497 24.1740 24.1740 24.6749 24.6749 25.6856 25.6856 26.3979 26.3979 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 0.9121 0.9121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 4380 PWs) bands (ev): -33.8526 -33.8526 -33.8526 -33.8526 -6.6059 -6.6059 -6.5930 -6.5930 -6.1453 -6.1453 -6.1418 -6.1418 -6.0303 -6.0303 -6.0204 -6.0204 -1.9369 -1.9369 -1.6848 -1.6848 -1.0280 -1.0280 -1.0271 -1.0271 1.6000 1.6000 2.4705 2.4705 7.8467 7.8467 9.0000 9.0000 9.0165 9.0165 9.2870 9.2870 11.9789 11.9789 11.9955 11.9955 13.1401 13.1401 13.1844 13.1844 13.2509 13.2509 13.9857 13.9857 14.7560 14.7560 15.4377 15.4377 16.2073 16.2073 16.2651 16.2651 17.3522 17.3522 17.4233 17.4233 18.0592 18.0592 21.5446 21.5446 24.7997 24.7997 24.8073 24.8073 25.5147 25.5147 26.7024 26.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 4374 PWs) bands (ev): -33.8535 -33.8535 -33.8517 -33.8517 -6.5463 -6.5463 -6.4319 -6.4319 -6.3161 -6.3161 -6.1571 -6.1571 -6.0595 -6.0595 -6.0343 -6.0343 -2.6391 -2.6391 -1.1914 -1.1914 -1.1782 -1.1782 0.8773 0.8773 0.8795 0.8795 1.1496 1.1496 8.6217 8.6217 8.7357 8.7357 9.9321 9.9321 9.9493 9.9493 10.9206 10.9206 11.5756 11.5756 11.5980 11.5980 12.8358 12.8358 14.3386 14.3386 14.3447 14.3447 15.7018 15.7018 15.7780 15.7780 15.8059 15.8059 17.2856 17.2856 17.2986 17.2986 17.8170 17.8170 18.2252 18.2252 18.2474 18.2474 23.8658 23.8658 25.5237 25.5237 26.3787 26.3787 26.3803 26.3803 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 0.9800 0.9800 0.9051 0.9051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 4370 PWs) bands (ev): -33.8524 -33.8524 -33.8523 -33.8523 -6.4992 -6.4992 -6.4971 -6.4971 -6.2314 -6.2314 -6.2310 -6.2310 -6.0689 -6.0689 -6.0668 -6.0668 -1.8723 -1.8723 -1.8715 -1.8715 -0.3415 -0.3415 -0.3414 -0.3414 0.9553 0.9553 0.9568 0.9568 8.3299 8.3299 8.3390 8.3390 10.5267 10.5267 10.5327 10.5327 11.4152 11.4152 11.4192 11.4192 13.5849 13.5849 13.6029 13.6029 14.1661 14.1661 14.2162 14.2162 14.9624 14.9624 15.0211 15.0211 16.3454 16.3454 16.3547 16.3547 16.8551 16.8551 16.8715 16.8715 18.0364 18.0364 18.0439 18.0439 24.8487 24.8487 24.8490 24.8490 26.6129 26.6129 26.6164 26.6164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 4344 PWs) bands (ev): -33.8522 -33.8522 -33.8521 -33.8521 -6.4740 -6.4740 -6.4674 -6.4674 -6.2350 -6.2350 -6.2334 -6.2334 -6.1178 -6.1178 -6.1117 -6.1117 -1.4416 -1.4416 -1.2767 -1.2767 -0.7164 -0.7164 -0.7158 -0.7158 0.4670 0.4670 0.7607 0.7607 7.9593 7.9593 7.9650 7.9650 10.7905 10.7905 11.4080 11.4080 13.2069 13.2069 13.2385 13.2385 13.4970 13.4970 13.8143 13.8143 13.8684 13.8684 14.0822 14.0822 14.6181 14.6181 14.8690 14.8690 15.8581 15.8581 15.9162 15.9162 16.2922 16.2922 16.3487 16.3487 16.4319 16.4319 17.9018 17.9018 25.4619 25.4619 25.5590 25.5591 25.5595 25.5595 25.9451 25.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 4272 PWs) bands (ev): -33.8519 -33.8519 -33.8518 -33.8518 -6.3849 -6.3849 -6.3849 -6.3849 -6.2283 -6.2283 -6.2283 -6.2283 -6.2283 -6.2283 -6.2283 -6.2283 -0.5646 -0.5646 -0.5645 -0.5645 -0.5502 -0.5502 -0.5502 -0.5502 -0.5501 -0.5501 -0.5501 -0.5501 7.5586 7.5586 7.5587 7.5587 13.6969 13.6969 13.6969 13.6969 13.6971 13.6971 13.6971 13.6971 13.7428 13.7428 13.7430 13.7430 14.5933 14.5933 14.5933 14.5933 14.6490 14.6490 14.6490 14.6490 14.6490 14.6490 14.6490 14.6490 15.5287 15.5287 15.5287 15.5287 15.5289 15.5289 15.5289 15.5289 25.9155 25.9162 25.9180 25.9196 25.9248 25.9249 25.9249 25.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1667 ( 4339 PWs) bands (ev): -33.8567 -33.8567 -33.8506 -33.8506 -6.5128 -6.5128 -6.4480 -6.4480 -6.1550 -6.1550 -6.0789 -6.0789 -6.0624 -6.0624 -5.9744 -5.9744 -3.9906 -3.9906 -2.0788 -2.0788 -0.5627 -0.5627 1.5589 1.5589 2.8489 2.8489 3.7708 3.7708 6.0541 6.0541 7.4806 7.4806 7.9564 7.9564 8.9903 8.9903 10.2437 10.2437 11.6558 11.6558 11.7350 11.7350 12.7042 12.7042 13.4508 13.4508 14.3947 14.3947 15.0405 15.0405 15.2953 15.2953 16.7553 16.7553 16.8513 16.8513 17.2848 17.2848 18.4826 18.4826 21.6353 21.6353 22.6757 22.6757 23.8936 23.8936 24.4350 24.4350 25.3982 25.3982 25.6205 25.6205 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 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 = 0.0000-0.5000 0.1667 ( 4334 PWs) bands (ev): -33.8535 -33.8535 -33.8534 -33.8534 -6.5385 -6.5385 -6.5329 -6.5329 -6.1174 -6.1174 -6.1133 -6.1133 -6.0167 -6.0167 -6.0115 -6.0115 -3.0640 -3.0640 -3.0495 -3.0495 0.2545 0.2545 0.4464 0.4464 2.8824 2.8824 3.8283 3.8283 6.0086 6.0086 7.7454 7.7454 7.8666 7.8666 8.5566 8.5566 11.3065 11.3065 11.7683 11.7683 12.0555 12.0555 12.7472 12.7472 13.5714 13.5714 14.9639 14.9639 15.2718 15.2718 15.4448 15.4448 15.4960 15.4960 16.4200 16.4200 17.4840 17.4840 17.9894 17.9894 21.5163 21.5163 22.7219 22.7219 23.2420 23.2420 23.8146 23.8146 26.3901 26.3902 26.7542 26.7543 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 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 = 0.0000-0.5000 0.3333 ( 4356 PWs) bands (ev): -33.8531 -33.8531 -33.8530 -33.8530 -6.6207 -6.6207 -6.6076 -6.6076 -6.1069 -6.1069 -6.1007 -6.1007 -6.0022 -6.0022 -5.9932 -5.9932 -2.5636 -2.5636 -2.4766 -2.4766 -0.5623 -0.5623 -0.3271 -0.3271 2.2622 2.2622 3.8696 3.8696 5.9458 5.9458 8.0905 8.0905 9.8732 9.8732 10.4421 10.4421 10.6192 10.6192 11.1080 11.1080 11.3751 11.3751 11.7693 11.7693 14.2338 14.2338 14.4113 14.4113 15.2052 15.2052 15.3443 15.3443 16.7673 16.7673 17.1480 17.1480 17.6379 17.6379 18.1713 18.1713 18.3583 18.3583 23.5785 23.5785 23.8268 23.8268 24.8422 24.8422 25.1467 25.1467 26.9285 26.9291 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 0.9996 0.9996 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.5000 0.3333 ( 4356 PWs) bands (ev): -33.8528 -33.8528 -33.8528 -33.8528 -6.5797 -6.5797 -6.5701 -6.5701 -6.1571 -6.1571 -6.1530 -6.1530 -6.0185 -6.0185 -6.0119 -6.0119 -2.3856 -2.3856 -2.3139 -2.3139 -0.4573 -0.4573 -0.2709 -0.2709 1.7353 1.7353 2.4849 2.4849 7.7438 7.7438 8.7953 8.7953 9.2669 9.2669 9.6285 9.6285 10.7041 10.7041 10.9925 10.9925 12.4432 12.4432 12.6831 12.6831 14.2098 14.2098 14.4920 14.4920 14.9893 14.9893 15.2126 15.2126 16.5168 16.5168 17.2037 17.2037 17.2797 17.2797 17.7759 17.7759 18.2463 18.2463 21.5497 21.5497 24.1740 24.1740 24.6749 24.6749 25.6857 25.6857 26.3979 26.3979 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 0.9121 0.9121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.2781 ev ! total energy = -400.51404286 Ry Harris-Foulkes estimate = -400.51404286 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.87851196 Ry hartree contribution = 72.30836201 Ry xc contribution = -98.08283450 Ry ewald contribution = -335.86095919 Ry smearing contrib. (-TS) = -0.00009922 Ry convergence has been achieved in 6 iterations Writing output data file NaCl3.save init_run : 1.30s CPU 1.43s WALL ( 1 calls) electrons : 32.34s CPU 33.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.17s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 27.47s CPU 28.31s WALL ( 7 calls) sum_band : 4.42s CPU 4.48s 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 : 0.48s CPU 0.49s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 360 calls) cegterg : 26.10s CPU 26.48s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.16s WALL ( 168 calls) addusdens : 0.12s CPU 0.12s WALL ( 7 calls) Called by *egterg: h_psi : 17.04s CPU 17.31s WALL ( 720 calls) s_psi : 1.63s CPU 1.63s WALL ( 720 calls) g_psi : 0.04s CPU 0.03s WALL ( 528 calls) cdiaghg : 6.27s CPU 6.25s WALL ( 672 calls) cegterg:over : 0.74s CPU 0.83s WALL ( 528 calls) cegterg:upda : 0.62s CPU 0.63s WALL ( 528 calls) cegterg:last : 0.19s CPU 0.23s WALL ( 168 calls) cdiaghg:chol : 0.37s CPU 0.36s WALL ( 672 calls) cdiaghg:inve : 0.28s CPU 0.25s WALL ( 672 calls) cdiaghg:para : 0.42s CPU 0.43s WALL ( 1344 calls) Called by h_psi: h_psi:vloc : 13.83s CPU 14.12s WALL ( 720 calls) h_psi:vnl : 3.18s CPU 3.15s WALL ( 720 calls) add_vuspsi : 1.74s CPU 1.75s WALL ( 720 calls) General routines calbec : 1.90s CPU 1.88s WALL ( 888 calls) fft : 0.06s CPU 0.05s WALL ( 211 calls) ffts : 0.00s CPU 0.01s WALL ( 56 calls) fftw : 15.46s CPU 15.79s WALL ( 159060 calls) interpolate : 0.01s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 5.20s CPU 5.16s WALL ( 159327 calls) PWSCF : 36.32s CPU 40.26s WALL This run was terminated on: 16:59:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=