Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:36:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 66 54 15 2143 1605 242 Max 67 55 16 2148 1624 246 Sum 2395 1969 559 77233 58071 8801 bravais-lattice index = 14 lattice parameter (alat) = 10.3425 a.u. unit-cell volume = 782.2749 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 10.342483 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 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= 32 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 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 77233 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 58071 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 412, 40) NL pseudopotentials 0.30 Mb ( 206, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2148) G-vector shells 0.00 Mb ( 530) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 412, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 31.96800, renormalised to 32.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 53.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 5.0 total cpu time spent up to now is 12.5 secs total energy = -273.42330343 Ry Harris-Foulkes estimate = -273.49240366 Ry estimated scf accuracy < 0.10989398 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 4.5 total cpu time spent up to now is 16.8 secs total energy = -273.45105447 Ry Harris-Foulkes estimate = -273.47518263 Ry estimated scf accuracy < 0.04508624 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.1 total cpu time spent up to now is 20.5 secs total energy = -273.46055474 Ry Harris-Foulkes estimate = -273.46059062 Ry estimated scf accuracy < 0.00067687 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 6.2 total cpu time spent up to now is 25.8 secs total energy = -273.46071443 Ry Harris-Foulkes estimate = -273.46073121 Ry estimated scf accuracy < 0.00003452 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.8 total cpu time spent up to now is 29.6 secs total energy = -273.46071989 Ry Harris-Foulkes estimate = -273.46072092 Ry estimated scf accuracy < 0.00000242 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 3.2 total cpu time spent up to now is 33.7 secs total energy = -273.46072083 Ry Harris-Foulkes estimate = -273.46072095 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 2.3 total cpu time spent up to now is 37.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7343 PWs) bands (ev): -48.2114 -48.2114 -48.2102 -48.2102 -26.9501 -26.9501 -20.2671 -20.2671 -20.2567 -20.2567 -20.0890 -20.0890 -20.0890 -20.0890 -20.0783 -20.0783 -20.0783 -20.0783 -10.6506 -10.6506 -10.3866 -10.3866 -10.3866 -10.3866 -3.8723 -3.8723 3.7090 3.7090 4.2598 4.2598 4.2598 4.2598 4.8381 4.8381 6.8655 6.8655 6.8655 6.8655 6.8657 6.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 7264 PWs) bands (ev): -48.2113 -48.2113 -48.2103 -48.2103 -26.9500 -26.9500 -20.2663 -20.2663 -20.2573 -20.2573 -20.0883 -20.0883 -20.0881 -20.0881 -20.0790 -20.0790 -20.0788 -20.0788 -10.6526 -10.6526 -10.3908 -10.3908 -10.3869 -10.3869 -3.7904 -3.7904 3.0209 3.0209 3.7880 3.7880 4.0920 4.0920 5.6757 5.6757 7.1203 7.1203 7.1434 7.1434 7.1642 7.1642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 7273 PWs) bands (ev): -48.2111 -48.2111 -48.2105 -48.2105 -26.9499 -26.9499 -20.2645 -20.2645 -20.2593 -20.2593 -20.0865 -20.0865 -20.0863 -20.0863 -20.0811 -20.0811 -20.0809 -20.0809 -10.6569 -10.6569 -10.3989 -10.3989 -10.3876 -10.3876 -3.6142 -3.6142 2.0917 2.0917 3.5211 3.5211 3.8236 3.8236 5.9242 5.9242 7.6488 7.6488 7.6547 7.6548 8.4191 8.4191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 7270 PWs) bands (ev): -48.2108 -48.2108 -48.2108 -48.2108 -26.9498 -26.9498 -20.2621 -20.2621 -20.2617 -20.2617 -20.0841 -20.0841 -20.0837 -20.0837 -20.0837 -20.0837 -20.0834 -20.0834 -10.6591 -10.6591 -10.4028 -10.4028 -10.3879 -10.3879 -3.5185 -3.5185 1.7299 1.7299 3.4150 3.4150 3.7109 3.7109 5.9664 5.9664 7.9222 7.9222 7.9270 7.9270 8.6864 8.6864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 7264 PWs) bands (ev): -48.2113 -48.2113 -48.2103 -48.2103 -26.9500 -26.9500 -20.2663 -20.2663 -20.2573 -20.2573 -20.0883 -20.0883 -20.0881 -20.0881 -20.0790 -20.0790 -20.0788 -20.0788 -10.6526 -10.6526 -10.3908 -10.3908 -10.3869 -10.3869 -3.7904 -3.7904 3.0209 3.0209 3.7880 3.7880 4.0920 4.0920 5.6757 5.6757 7.1203 7.1203 7.1434 7.1434 7.1642 7.1642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 7259 PWs) bands (ev): -48.2113 -48.2113 -48.2103 -48.2103 -26.9500 -26.9500 -20.2662 -20.2662 -20.2574 -20.2574 -20.0894 -20.0894 -20.0868 -20.0868 -20.0802 -20.0802 -20.0778 -20.0778 -10.6533 -10.6533 -10.3910 -10.3910 -10.3881 -10.3881 -3.7676 -3.7676 2.9580 2.9580 3.6918 3.6918 3.9784 3.9784 5.9595 5.9595 6.4147 6.4147 7.5462 7.5462 7.5931 7.5931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 7263 PWs) bands (ev): -48.2111 -48.2111 -48.2104 -48.2104 -26.9498 -26.9498 -20.2650 -20.2650 -20.2588 -20.2588 -20.0891 -20.0891 -20.0846 -20.0846 -20.0826 -20.0826 -20.0782 -20.0782 -10.6566 -10.6566 -10.3970 -10.3970 -10.3892 -10.3892 -3.6323 -3.6323 2.3366 2.3366 3.4075 3.4075 3.7057 3.7057 6.2141 6.2141 6.8153 6.8153 7.8664 7.8664 8.0859 8.0859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 7243 PWs) bands (ev): -48.2109 -48.2109 -48.2107 -48.2107 -26.9498 -26.9498 -20.2629 -20.2629 -20.2610 -20.2610 -20.0873 -20.0873 -20.0852 -20.0852 -20.0819 -20.0819 -20.0802 -20.0802 -10.6593 -10.6593 -10.4016 -10.4016 -10.3901 -10.3901 -3.5127 -3.5127 1.9245 1.9245 3.1373 3.1373 3.5480 3.5480 6.3852 6.3852 7.4154 7.4154 8.1445 8.1445 8.2488 8.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 7233 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9498 -26.9498 -20.2635 -20.2635 -20.2603 -20.2603 -20.0875 -20.0875 -20.0843 -20.0843 -20.0830 -20.0830 -20.0797 -20.0797 -10.6587 -10.6587 -10.4006 -10.4006 -10.3899 -10.3899 -3.5389 -3.5389 2.0144 2.0144 3.1145 3.1145 3.6109 3.6109 6.5863 6.5863 7.3807 7.3807 7.8993 7.8993 8.2678 8.2678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 7259 PWs) bands (ev): -48.2112 -48.2112 -48.2104 -48.2104 -26.9499 -26.9499 -20.2653 -20.2653 -20.2583 -20.2583 -20.0885 -20.0885 -20.0860 -20.0860 -20.0813 -20.0813 -20.0787 -20.0787 -10.6553 -10.6553 -10.3952 -10.3952 -10.3883 -10.3883 -3.6809 -3.6809 2.5082 2.5082 3.4341 3.4341 3.8412 3.8412 6.3546 6.3546 7.0915 7.0915 7.3255 7.3255 7.7334 7.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 7273 PWs) bands (ev): -48.2111 -48.2111 -48.2105 -48.2105 -26.9499 -26.9499 -20.2645 -20.2645 -20.2593 -20.2593 -20.0865 -20.0865 -20.0863 -20.0863 -20.0811 -20.0811 -20.0809 -20.0809 -10.6569 -10.6569 -10.3989 -10.3989 -10.3876 -10.3876 -3.6142 -3.6142 2.0917 2.0917 3.5211 3.5211 3.8236 3.8236 5.9242 5.9242 7.6488 7.6488 7.6547 7.6548 8.4191 8.4191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 7263 PWs) bands (ev): -48.2111 -48.2111 -48.2104 -48.2104 -26.9498 -26.9498 -20.2650 -20.2650 -20.2588 -20.2588 -20.0891 -20.0891 -20.0846 -20.0846 -20.0826 -20.0826 -20.0782 -20.0782 -10.6566 -10.6566 -10.3970 -10.3970 -10.3892 -10.3892 -3.6323 -3.6323 2.3366 2.3366 3.4075 3.4075 3.7057 3.7057 6.2141 6.2141 6.8153 6.8153 7.8664 7.8664 8.0859 8.0859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 7235 PWs) bands (ev): -48.2111 -48.2111 -48.2105 -48.2105 -26.9498 -26.9498 -20.2648 -20.2648 -20.2592 -20.2592 -20.0905 -20.0905 -20.0844 -20.0844 -20.0825 -20.0825 -20.0769 -20.0769 -10.6582 -10.6582 -10.3987 -10.3987 -10.3911 -10.3911 -3.5752 -3.5752 2.2537 2.2537 3.3383 3.3383 3.6115 3.6115 5.8007 5.8007 6.2174 6.2174 8.6127 8.6127 9.0681 9.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 7227 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9497 -26.9497 -20.2638 -20.2638 -20.2604 -20.2604 -20.0900 -20.0900 -20.0861 -20.0861 -20.0807 -20.0807 -20.0775 -20.0775 -10.6600 -10.6600 -10.4008 -10.4008 -10.3929 -10.3929 -3.4990 -3.4990 2.1708 2.1708 2.9711 2.9711 3.4275 3.4275 5.9298 5.9298 6.5711 6.5711 8.5756 8.5756 8.9742 8.9743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 7212 PWs) bands (ev): -48.2107 -48.2107 -48.2107 -48.2107 -26.9497 -26.9497 -20.2623 -20.2623 -20.2617 -20.2617 -20.0879 -20.0879 -20.0870 -20.0870 -20.0798 -20.0798 -20.0796 -20.0796 -10.6601 -10.6601 -10.4007 -10.4007 -10.3934 -10.3934 -3.4808 -3.4808 2.2694 2.2694 2.5508 2.5508 3.4524 3.4524 6.3759 6.3759 7.7916 7.7916 8.3625 8.3625 8.4262 8.4262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 7233 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9498 -26.9498 -20.2635 -20.2635 -20.2603 -20.2603 -20.0875 -20.0875 -20.0843 -20.0843 -20.0830 -20.0830 -20.0797 -20.0797 -10.6587 -10.6587 -10.4006 -10.4006 -10.3899 -10.3899 -3.5389 -3.5389 2.0144 2.0144 3.1145 3.1145 3.6109 3.6109 6.5863 6.5863 7.3807 7.3807 7.8993 7.8993 8.2678 8.2678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 7270 PWs) bands (ev): -48.2108 -48.2108 -48.2108 -48.2108 -26.9498 -26.9498 -20.2621 -20.2621 -20.2617 -20.2617 -20.0841 -20.0841 -20.0837 -20.0837 -20.0837 -20.0837 -20.0834 -20.0834 -10.6591 -10.6591 -10.4028 -10.4028 -10.3879 -10.3879 -3.5185 -3.5185 1.7299 1.7299 3.4150 3.4150 3.7109 3.7109 5.9664 5.9664 7.9222 7.9222 7.9270 7.9270 8.6864 8.6864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 7243 PWs) bands (ev): -48.2109 -48.2109 -48.2107 -48.2107 -26.9498 -26.9498 -20.2629 -20.2629 -20.2610 -20.2610 -20.0873 -20.0873 -20.0852 -20.0852 -20.0819 -20.0819 -20.0802 -20.0802 -10.6593 -10.6593 -10.4016 -10.4016 -10.3901 -10.3901 -3.5127 -3.5127 1.9245 1.9245 3.1373 3.1373 3.5480 3.5480 6.3852 6.3852 7.4154 7.4154 8.1445 8.1445 8.2488 8.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 7227 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9497 -26.9497 -20.2638 -20.2638 -20.2604 -20.2604 -20.0900 -20.0900 -20.0861 -20.0861 -20.0807 -20.0807 -20.0775 -20.0775 -10.6600 -10.6600 -10.4008 -10.4008 -10.3929 -10.3929 -3.4990 -3.4990 2.1708 2.1708 2.9711 2.9711 3.4275 3.4275 5.9298 5.9298 6.5711 6.5711 8.5756 8.5756 8.9742 8.9742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 7216 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9497 -26.9497 -20.2643 -20.2643 -20.2600 -20.2600 -20.0911 -20.0911 -20.0863 -20.0863 -20.0803 -20.0803 -20.0764 -20.0764 -10.6604 -10.6604 -10.4019 -10.4019 -10.3926 -10.3926 -3.4911 -3.4911 2.1043 2.1043 3.2119 3.2119 3.4766 3.4766 5.5630 5.5630 5.8355 5.8355 9.3122 9.3122 9.6200 9.6200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 7263 PWs) bands (ev): -48.2111 -48.2111 -48.2104 -48.2104 -26.9498 -26.9498 -20.2650 -20.2650 -20.2588 -20.2588 -20.0891 -20.0891 -20.0846 -20.0846 -20.0826 -20.0826 -20.0782 -20.0782 -10.6566 -10.6566 -10.3970 -10.3970 -10.3892 -10.3892 -3.6323 -3.6323 2.3366 2.3366 3.4075 3.4075 3.7057 3.7057 6.2141 6.2141 6.8153 6.8153 7.8664 7.8664 8.0859 8.0859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 7259 PWs) bands (ev): -48.2112 -48.2112 -48.2104 -48.2104 -26.9499 -26.9499 -20.2653 -20.2653 -20.2583 -20.2583 -20.0885 -20.0885 -20.0860 -20.0860 -20.0813 -20.0813 -20.0787 -20.0787 -10.6553 -10.6553 -10.3952 -10.3952 -10.3883 -10.3883 -3.6809 -3.6809 2.5082 2.5082 3.4341 3.4341 3.8412 3.8412 6.3546 6.3546 7.0915 7.0915 7.3255 7.3255 7.7334 7.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 7242 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9498 -26.9498 -20.2639 -20.2639 -20.2601 -20.2601 -20.0891 -20.0891 -20.0850 -20.0850 -20.0821 -20.0821 -20.0783 -20.0783 -10.6590 -10.6590 -10.3997 -10.3997 -10.3918 -10.3918 -3.5323 -3.5323 2.1841 2.1841 3.0126 3.0126 3.4423 3.4423 6.6918 6.6918 6.9583 6.9583 7.5119 7.5119 8.8664 8.8664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 7250 PWs) bands (ev): -48.2108 -48.2108 -48.2108 -48.2108 -26.9497 -26.9497 -20.2623 -20.2623 -20.2618 -20.2618 -20.0880 -20.0880 -20.0871 -20.0871 -20.0798 -20.0798 -20.0797 -20.0797 -10.6601 -10.6601 -10.4007 -10.4007 -10.3934 -10.3934 -3.4808 -3.4808 2.1853 2.1853 2.7491 2.7491 3.2934 3.2934 6.9497 6.9497 7.0970 7.0970 7.9582 7.9582 8.3511 8.3511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 7243 PWs) bands (ev): -48.2109 -48.2109 -48.2107 -48.2107 -26.9498 -26.9498 -20.2629 -20.2629 -20.2610 -20.2610 -20.0873 -20.0873 -20.0852 -20.0852 -20.0819 -20.0819 -20.0802 -20.0802 -10.6593 -10.6593 -10.4016 -10.4016 -10.3901 -10.3901 -3.5127 -3.5127 1.9245 1.9245 3.1373 3.1373 3.5480 3.5480 6.3852 6.3852 7.4154 7.4154 8.1445 8.1445 8.2488 8.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 7233 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9498 -26.9498 -20.2635 -20.2635 -20.2603 -20.2603 -20.0875 -20.0875 -20.0843 -20.0843 -20.0830 -20.0830 -20.0797 -20.0797 -10.6587 -10.6587 -10.4006 -10.4006 -10.3899 -10.3899 -3.5389 -3.5389 2.0144 2.0144 3.1145 3.1145 3.6109 3.6109 6.5863 6.5863 7.3807 7.3807 7.8993 7.8993 8.2678 8.2678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 7242 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9498 -26.9498 -20.2639 -20.2639 -20.2601 -20.2601 -20.0891 -20.0891 -20.0850 -20.0850 -20.0821 -20.0821 -20.0783 -20.0783 -10.6590 -10.6590 -10.3997 -10.3997 -10.3918 -10.3918 -3.5323 -3.5323 2.1841 2.1841 3.0126 3.0126 3.4423 3.4423 6.6918 6.6918 6.9583 6.9583 7.5119 7.5119 8.8664 8.8664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 7227 PWs) bands (ev): -48.2109 -48.2109 -48.2106 -48.2106 -26.9497 -26.9497 -20.2638 -20.2638 -20.2604 -20.2604 -20.0900 -20.0900 -20.0861 -20.0861 -20.0807 -20.0807 -20.0775 -20.0775 -10.6600 -10.6600 -10.4008 -10.4008 -10.3929 -10.3929 -3.4990 -3.4990 2.1708 2.1708 2.9711 2.9711 3.4275 3.4275 5.9298 5.9298 6.5710 6.5711 8.5756 8.5756 8.9742 8.9743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 7236 PWs) bands (ev): -48.2109 -48.2109 -48.2107 -48.2107 -26.9497 -26.9497 -20.2632 -20.2632 -20.2611 -20.2611 -20.0895 -20.0895 -20.0870 -20.0870 -20.0799 -20.0799 -20.0780 -20.0780 -10.6605 -10.6605 -10.4004 -10.4004 -10.3946 -10.3946 -3.4737 -3.4737 2.2829 2.2829 2.8447 2.8447 3.1006 3.1006 6.4969 6.4969 6.6512 6.6512 8.3867 8.3867 8.5399 8.5399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 7250 PWs) bands (ev): -48.2108 -48.2108 -48.2108 -48.2108 -26.9497 -26.9497 -20.2623 -20.2623 -20.2618 -20.2618 -20.0880 -20.0880 -20.0871 -20.0871 -20.0798 -20.0798 -20.0797 -20.0797 -10.6601 -10.6601 -10.4007 -10.4007 -10.3934 -10.3934 -3.4808 -3.4808 2.1853 2.1853 2.7491 2.7491 3.2934 3.2934 6.9497 6.9497 7.0970 7.0970 7.9582 7.9582 8.3511 8.3511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 7212 PWs) bands (ev): -48.2107 -48.2107 -48.2107 -48.2107 -26.9497 -26.9497 -20.2623 -20.2623 -20.2617 -20.2617 -20.0879 -20.0879 -20.0870 -20.0870 -20.0798 -20.0798 -20.0796 -20.0796 -10.6601 -10.6601 -10.4007 -10.4007 -10.3934 -10.3934 -3.4808 -3.4808 2.2694 2.2694 2.5508 2.5508 3.4524 3.4524 6.3759 6.3759 7.7916 7.7916 8.3626 8.3626 8.4262 8.4262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 7250 PWs) bands (ev): -48.2108 -48.2108 -48.2108 -48.2108 -26.9497 -26.9497 -20.2623 -20.2623 -20.2618 -20.2618 -20.0880 -20.0880 -20.0871 -20.0871 -20.0798 -20.0798 -20.0797 -20.0797 -10.6601 -10.6601 -10.4007 -10.4007 -10.3934 -10.3934 -3.4808 -3.4808 2.1853 2.1853 2.7491 2.7491 3.2934 3.2934 6.9497 6.9497 7.0970 7.0970 7.9582 7.9582 8.3511 8.3511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5596 ev ! total energy = -273.46072088 Ry Harris-Foulkes estimate = -273.46072088 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.38287257 Ry hartree contribution = 104.49983311 Ry xc contribution = -53.16137059 Ry ewald contribution = -130.41631083 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file KNa2Sb.save init_run : 1.44s CPU 1.52s WALL ( 1 calls) electrons : 33.05s CPU 33.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.77s CPU 28.11s WALL ( 8 calls) sum_band : 4.75s CPU 4.82s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.50s CPU 0.52s WALL ( 8 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 544 calls) cegterg : 26.58s CPU 26.78s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.57s WALL ( 256 calls) addusdens : 0.46s CPU 0.46s WALL ( 8 calls) Called by *egterg: h_psi : 19.30s CPU 19.40s WALL ( 1360 calls) s_psi : 0.71s CPU 0.75s WALL ( 1360 calls) g_psi : 0.02s CPU 0.04s WALL ( 1072 calls) cdiaghg : 5.17s CPU 5.23s WALL ( 1296 calls) cegterg:over : 0.62s CPU 0.67s WALL ( 1072 calls) cegterg:upda : 0.77s CPU 0.78s WALL ( 1072 calls) cegterg:last : 0.20s CPU 0.20s WALL ( 256 calls) cdiaghg:chol : 0.34s CPU 0.31s WALL ( 1296 calls) cdiaghg:inve : 0.18s CPU 0.15s WALL ( 1296 calls) cdiaghg:para : 0.32s CPU 0.31s WALL ( 2592 calls) Called by h_psi: h_psi:vloc : 17.78s CPU 17.94s WALL ( 1360 calls) h_psi:vnl : 1.46s CPU 1.40s WALL ( 1360 calls) add_vuspsi : 0.70s CPU 0.67s WALL ( 1360 calls) General routines calbec : 0.94s CPU 0.93s WALL ( 1616 calls) fft : 0.08s CPU 0.08s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 19.95s CPU 20.17s WALL ( 130880 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 6.35s CPU 6.61s WALL ( 131186 calls) PWSCF : 38.09s CPU 40.22s WALL This run was terminated on: 19:37:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=