Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 6: 1 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 26 7 2171 1628 235 Max 32 27 8 2184 1649 244 Sum 2275 1891 517 156697 117927 17137 bravais-lattice index = 14 lattice parameter (alat) = 10.1195 a.u. unit-cell volume = 1591.4273 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 10.119483 celldm(2)= 1.000000 celldm(3)= 1.773296 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.773296 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.563922 ) PseudoPot. # 1 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 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 Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8866480 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8866480 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8866480 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8866480 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8866480 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8866480 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8866480 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8866480 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8866480 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8866480 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8866480 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8866480 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1879739), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1879739), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1879739), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1879739), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1879739), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1879739), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1879739), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 156697 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 117927 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 430, 76) NL pseudopotentials 0.50 Mb ( 215, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2173) G-vector shells 0.01 Mb ( 1020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 430, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.35 Mb ( 152, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.96108, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -623.93829498 Ry Harris-Foulkes estimate = -624.09130807 Ry estimated scf accuracy < 0.25488550 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 3.7 total cpu time spent up to now is 22.9 secs total energy = -623.99937307 Ry Harris-Foulkes estimate = -624.05299474 Ry estimated scf accuracy < 0.10082733 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 4.0 total cpu time spent up to now is 29.2 secs total energy = -624.02080814 Ry Harris-Foulkes estimate = -624.02088752 Ry estimated scf accuracy < 0.00170089 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.66E-06, avg # of iterations = 8.0 total cpu time spent up to now is 38.2 secs total energy = -624.02100579 Ry Harris-Foulkes estimate = -624.02101687 Ry estimated scf accuracy < 0.00002266 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 3.6 total cpu time spent up to now is 45.7 secs total energy = -624.02101847 Ry Harris-Foulkes estimate = -624.02101771 Ry estimated scf accuracy < 0.00000069 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.7 total cpu time spent up to now is 51.4 secs total energy = -624.02101866 Ry Harris-Foulkes estimate = -624.02101865 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14741 PWs) bands (ev): -49.4588 -49.4588 -49.4562 -49.4562 -49.4559 -49.4559 -49.4532 -49.4532 -49.2178 -49.2178 -49.2178 -49.2178 -21.5170 -21.5170 -21.5084 -21.5084 -21.5031 -21.5031 -21.4925 -21.4925 -21.3424 -21.3424 -21.3417 -21.3417 -21.3362 -21.3362 -21.3309 -21.3309 -21.3230 -21.3230 -21.3168 -21.3168 -21.3119 -21.3119 -21.3017 -21.3017 -21.2769 -21.2769 -21.2763 -21.2763 -21.1092 -21.1092 -21.1084 -21.1084 -21.0763 -21.0763 -21.0761 -21.0761 -5.2806 -5.2806 -5.0474 -5.0474 0.3704 0.3704 2.1975 2.1975 2.3164 2.3164 2.6588 2.6588 2.6958 2.6958 2.8319 2.8319 3.0873 3.0873 4.5384 4.5384 6.3666 6.3666 6.4400 6.4400 6.4436 6.4436 6.8369 6.8374 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 0.9999 0.9999 0.0001 0.0001 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 0.1880 ( 14771 PWs) bands (ev): -49.4584 -49.4584 -49.4574 -49.4574 -49.4547 -49.4547 -49.4536 -49.4536 -49.2178 -49.2178 -49.2178 -49.2178 -21.5157 -21.5157 -21.5121 -21.5121 -21.4990 -21.4990 -21.4944 -21.4944 -21.3412 -21.3412 -21.3396 -21.3396 -21.3382 -21.3382 -21.3345 -21.3345 -21.3211 -21.3211 -21.3181 -21.3181 -21.3085 -21.3085 -21.3037 -21.3037 -21.2768 -21.2768 -21.2765 -21.2765 -21.1091 -21.1091 -21.1086 -21.1086 -21.0763 -21.0763 -21.0762 -21.0762 -5.2260 -5.2260 -5.1097 -5.1097 0.6791 0.6791 1.4930 1.4930 2.3557 2.3557 2.4488 2.4488 2.7008 2.7008 2.7874 2.7874 3.9962 3.9962 4.5210 4.5210 6.2075 6.2075 6.4416 6.4417 6.4424 6.4424 6.4470 6.4471 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 14729 PWs) bands (ev): -49.4586 -49.4586 -49.4563 -49.4563 -49.4558 -49.4558 -49.4534 -49.4534 -49.2178 -49.2178 -49.2178 -49.2178 -21.5165 -21.5165 -21.5076 -21.5076 -21.5041 -21.5041 -21.4935 -21.4935 -21.3424 -21.3424 -21.3418 -21.3418 -21.3367 -21.3367 -21.3304 -21.3304 -21.3243 -21.3243 -21.3188 -21.3188 -21.3099 -21.3099 -21.3018 -21.3018 -21.2760 -21.2760 -21.2758 -21.2758 -21.1091 -21.1091 -21.1085 -21.1085 -21.0764 -21.0764 -21.0763 -21.0763 -5.2115 -5.2115 -5.0024 -5.0024 0.5228 0.5228 1.6262 1.6262 1.8203 1.8203 2.3072 2.3072 2.3984 2.3984 2.6808 2.6808 3.9852 3.9852 5.1617 5.1617 5.9253 5.9253 6.1131 6.1131 6.5244 6.5244 6.8890 6.8891 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1880 ( 14726 PWs) bands (ev): -49.4583 -49.4583 -49.4573 -49.4573 -49.4547 -49.4547 -49.4538 -49.4538 -49.2178 -49.2178 -49.2178 -49.2178 -21.5151 -21.5151 -21.5115 -21.5115 -21.4997 -21.4997 -21.4953 -21.4953 -21.3419 -21.3419 -21.3397 -21.3397 -21.3382 -21.3382 -21.3337 -21.3337 -21.3221 -21.3221 -21.3193 -21.3193 -21.3076 -21.3076 -21.3036 -21.3036 -21.2760 -21.2760 -21.2758 -21.2758 -21.1089 -21.1089 -21.1086 -21.1086 -21.0764 -21.0764 -21.0763 -21.0763 -5.1621 -5.1621 -5.0577 -5.0577 0.7663 0.7663 1.3294 1.3294 1.8813 1.8813 2.1363 2.1363 2.4286 2.4286 2.5685 2.5685 4.4787 4.4787 5.1002 5.1002 5.7270 5.7270 5.9251 5.9251 6.6004 6.6004 6.8100 6.8100 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14721 PWs) bands (ev): -49.4582 -49.4582 -49.4567 -49.4567 -49.4554 -49.4554 -49.4538 -49.4538 -49.2178 -49.2178 -49.2178 -49.2178 -21.5147 -21.5147 -21.5071 -21.5071 -21.5052 -21.5052 -21.4962 -21.4962 -21.3432 -21.3432 -21.3416 -21.3416 -21.3366 -21.3366 -21.3298 -21.3298 -21.3271 -21.3271 -21.3209 -21.3209 -21.3073 -21.3073 -21.3022 -21.3022 -21.2749 -21.2749 -21.2744 -21.2744 -21.1090 -21.1090 -21.1085 -21.1085 -21.0767 -21.0767 -21.0766 -21.0766 -5.0548 -5.0548 -4.9157 -4.9157 0.7695 0.7695 0.9111 0.9111 1.1288 1.1288 2.0525 2.0525 2.2035 2.2035 2.5035 2.5035 4.5596 4.5596 4.8659 4.8659 4.9236 4.9236 6.2261 6.2261 6.4623 6.4623 6.6836 6.6836 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1880 ( 14739 PWs) bands (ev): -49.4579 -49.4579 -49.4573 -49.4573 -49.4548 -49.4548 -49.4541 -49.4541 -49.2178 -49.2178 -49.2178 -49.2178 -21.5137 -21.5137 -21.5106 -21.5106 -21.5013 -21.5013 -21.4976 -21.4976 -21.3430 -21.3430 -21.3409 -21.3409 -21.3371 -21.3371 -21.3327 -21.3327 -21.3244 -21.3244 -21.3214 -21.3214 -21.3060 -21.3060 -21.3034 -21.3034 -21.2748 -21.2748 -21.2745 -21.2745 -21.1089 -21.1089 -21.1086 -21.1086 -21.0767 -21.0767 -21.0767 -21.0767 -5.0209 -5.0209 -4.9514 -4.9514 0.6807 0.6807 0.8035 0.8035 1.5051 1.5051 2.0227 2.0227 2.1923 2.1923 2.3895 2.3895 4.2588 4.2588 4.6845 4.6845 5.6353 5.6353 5.7923 5.7923 6.7961 6.7961 6.8426 6.8426 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 14744 PWs) bands (ev): -49.4579 -49.4579 -49.4570 -49.4570 -49.4550 -49.4550 -49.4542 -49.4542 -49.2178 -49.2178 -49.2178 -49.2178 -21.5132 -21.5132 -21.5088 -21.5088 -21.5037 -21.5037 -21.4983 -21.4983 -21.3438 -21.3438 -21.3418 -21.3418 -21.3358 -21.3358 -21.3295 -21.3295 -21.3292 -21.3292 -21.3216 -21.3216 -21.3060 -21.3060 -21.3028 -21.3028 -21.2742 -21.2742 -21.2740 -21.2740 -21.1090 -21.1090 -21.1085 -21.1085 -21.0769 -21.0769 -21.0768 -21.0768 -4.9561 -4.9561 -4.8838 -4.8838 0.4528 0.4528 0.7533 0.7533 1.3873 1.3873 1.9013 1.9013 1.9889 1.9889 2.3852 2.3852 4.4906 4.4906 4.5292 4.5292 4.8652 4.8652 6.2899 6.6071 6.6072 6.6691 6.6691 6.9749 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1880 ( 14732 PWs) bands (ev): -49.4577 -49.4577 -49.4573 -49.4573 -49.4548 -49.4548 -49.4543 -49.4543 -49.2178 -49.2178 -49.2178 -49.2178 -21.5124 -21.5124 -21.5105 -21.5105 -21.5018 -21.5018 -21.4993 -21.4993 -21.3434 -21.3434 -21.3415 -21.3415 -21.3365 -21.3365 -21.3323 -21.3323 -21.3257 -21.3257 -21.3222 -21.3222 -21.3051 -21.3051 -21.3035 -21.3035 -21.2741 -21.2741 -21.2740 -21.2740 -21.1088 -21.1088 -21.1086 -21.1086 -21.0769 -21.0769 -21.0768 -21.0768 -4.9378 -4.9378 -4.9016 -4.9016 0.4303 0.4303 0.5711 0.5711 1.6768 1.6768 1.9804 1.9804 2.1059 2.1059 2.3188 2.3188 3.9884 3.9884 4.3976 4.3976 5.5269 5.5269 5.6043 5.6043 6.5700 6.5700 6.7149 6.7149 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 14729 PWs) bands (ev): -49.4583 -49.4583 -49.4566 -49.4566 -49.4555 -49.4555 -49.4537 -49.4537 -49.2178 -49.2178 -49.2178 -49.2178 -21.5153 -21.5153 -21.5068 -21.5068 -21.5054 -21.5054 -21.4954 -21.4954 -21.3441 -21.3441 -21.3405 -21.3405 -21.3366 -21.3366 -21.3298 -21.3298 -21.3265 -21.3265 -21.3207 -21.3207 -21.3080 -21.3080 -21.3020 -21.3020 -21.2752 -21.2752 -21.2747 -21.2747 -21.1091 -21.1091 -21.1085 -21.1085 -21.0766 -21.0766 -21.0766 -21.0766 -5.0977 -5.0977 -4.9362 -4.9362 0.7984 0.7984 1.0712 1.0712 1.2705 1.2705 2.0230 2.0230 2.1449 2.1449 2.4518 2.4518 4.6792 4.6792 5.1099 5.1099 5.7584 5.7584 5.8750 5.8750 6.1496 6.1496 6.6497 6.6497 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1880 ( 14740 PWs) bands (ev): -49.4580 -49.4580 -49.4573 -49.4573 -49.4548 -49.4548 -49.4540 -49.4540 -49.2178 -49.2178 -49.2178 -49.2178 -21.5141 -21.5141 -21.5108 -21.5108 -21.5009 -21.5009 -21.4970 -21.4970 -21.3434 -21.3434 -21.3400 -21.3400 -21.3373 -21.3373 -21.3327 -21.3327 -21.3244 -21.3244 -21.3205 -21.3205 -21.3067 -21.3067 -21.3033 -21.3033 -21.2752 -21.2752 -21.2747 -21.2747 -21.1089 -21.1089 -21.1086 -21.1086 -21.0766 -21.0766 -21.0766 -21.0766 -5.0587 -5.0587 -4.9780 -4.9780 0.8116 0.8116 0.9647 0.9647 1.5664 1.5664 1.9309 1.9309 2.1157 2.1157 2.3129 2.3129 4.6961 4.6961 5.0545 5.0545 5.8263 5.8263 5.8958 5.8958 6.4786 6.4786 6.6452 6.6453 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 14738 PWs) bands (ev): -49.4579 -49.4579 -49.4570 -49.4570 -49.4550 -49.4550 -49.4542 -49.4542 -49.2178 -49.2178 -49.2178 -49.2178 -21.5133 -21.5133 -21.5088 -21.5088 -21.5036 -21.5036 -21.4983 -21.4983 -21.3463 -21.3463 -21.3387 -21.3387 -21.3355 -21.3355 -21.3297 -21.3297 -21.3289 -21.3289 -21.3224 -21.3224 -21.3064 -21.3064 -21.3024 -21.3024 -21.2746 -21.2746 -21.2735 -21.2735 -21.1091 -21.1091 -21.1084 -21.1084 -21.0769 -21.0769 -21.0768 -21.0768 -4.9603 -4.9603 -4.8813 -4.8813 0.6300 0.6300 0.8763 0.8763 1.3278 1.3278 1.6211 1.6211 1.8700 1.8700 2.1397 2.1397 4.4035 4.4035 5.2293 5.2293 5.5263 5.5263 6.0977 6.0977 6.5235 6.5235 6.7179 6.7180 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1880 ( 14734 PWs) bands (ev): -49.4577 -49.4577 -49.4573 -49.4573 -49.4548 -49.4548 -49.4543 -49.4543 -49.2178 -49.2178 -49.2178 -49.2178 -21.5125 -21.5125 -21.5104 -21.5104 -21.5017 -21.5017 -21.4993 -21.4993 -21.3454 -21.3454 -21.3393 -21.3393 -21.3369 -21.3369 -21.3310 -21.3310 -21.3269 -21.3269 -21.3219 -21.3219 -21.3060 -21.3060 -21.3030 -21.3030 -21.2745 -21.2745 -21.2735 -21.2735 -21.1090 -21.1090 -21.1085 -21.1085 -21.0769 -21.0769 -21.0768 -21.0768 -4.9404 -4.9404 -4.9009 -4.9009 0.5971 0.5971 0.7030 0.7030 1.4876 1.4876 1.7269 1.7269 1.8931 1.8931 2.2265 2.2265 4.4033 4.4033 4.8662 4.8662 5.5981 5.5981 5.9288 5.9288 6.2409 6.2409 6.6562 6.6562 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14775 PWs) bands (ev): -49.4574 -49.4574 -49.4574 -49.4574 -49.4546 -49.4546 -49.4546 -49.4546 -49.2178 -49.2178 -49.2178 -49.2178 -21.5114 -21.5114 -21.5110 -21.5110 -21.5012 -21.5012 -21.5009 -21.5009 -21.3481 -21.3481 -21.3364 -21.3364 -21.3342 -21.3342 -21.3318 -21.3318 -21.3284 -21.3284 -21.3239 -21.3239 -21.3063 -21.3063 -21.3022 -21.3022 -21.2747 -21.2747 -21.2729 -21.2729 -21.1091 -21.1091 -21.1084 -21.1084 -21.0771 -21.0771 -21.0769 -21.0769 -4.8882 -4.8882 -4.8880 -4.8880 0.8041 0.8041 0.9037 0.9037 1.1302 1.1302 1.4501 1.4501 1.7747 1.7747 1.8007 1.8007 4.0927 4.0927 6.1071 6.1071 6.2594 6.2594 6.3589 6.3589 6.4543 6.4543 6.5359 6.5359 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1880 ( 14715 PWs) bands (ev): -49.4574 -49.4574 -49.4574 -49.4574 -49.4546 -49.4546 -49.4546 -49.4546 -49.2178 -49.2178 -49.2178 -49.2178 -21.5113 -21.5113 -21.5109 -21.5109 -21.5012 -21.5012 -21.5008 -21.5008 -21.3468 -21.3468 -21.3384 -21.3384 -21.3364 -21.3364 -21.3295 -21.3295 -21.3282 -21.3282 -21.3227 -21.3227 -21.3063 -21.3063 -21.3026 -21.3026 -21.2745 -21.2745 -21.2729 -21.2729 -21.1090 -21.1090 -21.1084 -21.1084 -21.0770 -21.0770 -21.0769 -21.0769 -4.8875 -4.8875 -4.8873 -4.8873 0.7705 0.7705 0.8685 0.8685 0.9880 0.9880 1.2933 1.2933 2.0542 2.0542 2.1113 2.1113 4.5755 4.5755 5.2103 5.2103 5.2227 5.2227 5.5842 5.5842 7.0235 7.0235 7.2058 7.2058 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9601 ev ! total energy = -624.02101867 Ry Harris-Foulkes estimate = -624.02101867 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -530.54367283 Ry hartree contribution = 277.07908122 Ry xc contribution = -113.34487103 Ry ewald contribution = -257.21155600 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 7 iterations Writing output data file Na3Sb.save init_run : 1.96s CPU 2.08s WALL ( 1 calls) electrons : 54.57s CPU 55.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 47.35s CPU 47.76s WALL ( 8 calls) sum_band : 6.72s CPU 6.77s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.06s CPU 0.06s WALL ( 8 calls) newd : 0.38s CPU 0.40s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 238 calls) cegterg : 46.55s CPU 46.94s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.33s WALL ( 112 calls) addusdens : 0.28s CPU 0.28s WALL ( 8 calls) Called by *egterg: h_psi : 31.18s CPU 31.51s WALL ( 578 calls) s_psi : 0.70s CPU 0.76s WALL ( 578 calls) g_psi : 0.02s CPU 0.03s WALL ( 452 calls) cdiaghg : 12.18s CPU 12.23s WALL ( 550 calls) cegterg:over : 1.37s CPU 1.40s WALL ( 452 calls) cegterg:upda : 1.07s CPU 1.01s WALL ( 452 calls) cegterg:last : 0.38s CPU 0.38s WALL ( 112 calls) cdiaghg:chol : 0.44s CPU 0.44s WALL ( 550 calls) cdiaghg:inve : 0.31s CPU 0.31s WALL ( 550 calls) cdiaghg:para : 0.80s CPU 0.82s WALL ( 1100 calls) Called by h_psi: h_psi:vloc : 29.38s CPU 29.71s WALL ( 578 calls) h_psi:vnl : 1.75s CPU 1.75s WALL ( 578 calls) add_vuspsi : 0.74s CPU 0.79s WALL ( 578 calls) General routines calbec : 1.39s CPU 1.30s WALL ( 690 calls) fft : 0.20s CPU 0.19s WALL ( 242 calls) ffts : 0.03s CPU 0.04s WALL ( 64 calls) fftw : 33.93s CPU 34.31s WALL ( 105616 calls) interpolate : 0.10s CPU 0.11s WALL ( 64 calls) Parallel routines fft_scatter : 23.61s CPU 23.78s WALL ( 105922 calls) PWSCF : 1m 2.30s CPU 1m 5.59s WALL This run was terminated on: 7: 7: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=