Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:30:32 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 27 7 3832 1707 247 Max 47 28 8 3839 1742 258 Sum 3331 1945 547 276131 124163 18043 bravais-lattice index = 14 lattice parameter (alat) = 10.2952 a.u. unit-cell volume = 1674.7640 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 457.0000 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)= 10.295227 celldm(2)= 1.000000 celldm(3)= 1.772210 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 1.772210 ) 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 0.564267 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Bi 15.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 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 inv. 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 ) 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= 17 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 0.1880891), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1880891), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1880891), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1880891), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1880891), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1880891), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1880891), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1880891), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1880891), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1880891), wk = 0.1111111 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 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 = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 276131 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 124163 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 440, 100) NL pseudopotentials 0.51 Mb ( 220, 152) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3834) G-vector shells 0.01 Mb ( 1940) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 440, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.46 Mb ( 152, 2, 100) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 83.96053, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.4 secs per-process dynamical memory: 47.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.5 total cpu time spent up to now is 28.0 secs total energy = -893.73669261 Ry Harris-Foulkes estimate = -893.80054947 Ry estimated scf accuracy < 0.12851691 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.4 total cpu time spent up to now is 38.7 secs total energy = -893.75715915 Ry Harris-Foulkes estimate = -893.77613165 Ry estimated scf accuracy < 0.03179195 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 2.1 total cpu time spent up to now is 49.3 secs total energy = -893.76580491 Ry Harris-Foulkes estimate = -893.76666586 Ry estimated scf accuracy < 0.00226450 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 3.6 total cpu time spent up to now is 60.6 secs total energy = -893.76622849 Ry Harris-Foulkes estimate = -893.76622068 Ry estimated scf accuracy < 0.00004463 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-08, avg # of iterations = 3.5 total cpu time spent up to now is 72.1 secs total energy = -893.76623577 Ry Harris-Foulkes estimate = -893.76623586 Ry estimated scf accuracy < 0.00000133 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 84.7 secs total energy = -893.76623614 Ry Harris-Foulkes estimate = -893.76623620 Ry estimated scf accuracy < 0.00000026 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 95.6 secs total energy = -893.76623615 Ry Harris-Foulkes estimate = -893.76623639 Ry estimated scf accuracy < 0.00000078 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 2.6 total cpu time spent up to now is 105.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15545 PWs) bands (ev): -48.4543 -48.4543 -48.4522 -48.4522 -48.4519 -48.4519 -48.4499 -48.4499 -48.2651 -48.2651 -48.2651 -48.2651 -20.5117 -20.5117 -20.5031 -20.5031 -20.4994 -20.4994 -20.4898 -20.4898 -20.3377 -20.3377 -20.3354 -20.3354 -20.3301 -20.3301 -20.3272 -20.3272 -20.3222 -20.3222 -20.3214 -20.3214 -20.3189 -20.3189 -20.3130 -20.3130 -20.3100 -20.3100 -20.3017 -20.3017 -20.1528 -20.1528 -20.1521 -20.1521 -20.1300 -20.1300 -20.1300 -20.1300 -18.8994 -18.8994 -18.8983 -18.8983 -18.8945 -18.8945 -18.8945 -18.8945 -15.9235 -15.9235 -15.9230 -15.9230 -15.9188 -15.9188 -15.9187 -15.9187 -15.9142 -15.9142 -15.9141 -15.9141 -5.5853 -5.5853 -5.4483 -5.4483 1.3168 1.3168 2.5296 2.5296 3.0943 3.0943 3.6217 3.6217 4.1304 4.1304 4.1648 4.1648 4.3404 4.3404 5.1908 5.1908 7.3649 7.3649 7.4610 7.4610 7.4939 7.4939 7.8421 7.8421 8.0434 8.0434 8.1351 8.1351 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1684 0.1684 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 0.1881 ( 15552 PWs) bands (ev): -48.4540 -48.4540 -48.4532 -48.4532 -48.4510 -48.4510 -48.4502 -48.4502 -48.2651 -48.2651 -48.2651 -48.2651 -20.5103 -20.5103 -20.5066 -20.5066 -20.4956 -20.4956 -20.4915 -20.4915 -20.3352 -20.3352 -20.3344 -20.3344 -20.3319 -20.3319 -20.3298 -20.3298 -20.3219 -20.3219 -20.3214 -20.3214 -20.3170 -20.3170 -20.3142 -20.3142 -20.3080 -20.3080 -20.3039 -20.3039 -20.1526 -20.1526 -20.1522 -20.1522 -20.1301 -20.1301 -20.1300 -20.1300 -18.8990 -18.8990 -18.8985 -18.8985 -18.8946 -18.8946 -18.8945 -18.8945 -15.9233 -15.9233 -15.9231 -15.9231 -15.9188 -15.9188 -15.9188 -15.9188 -15.9142 -15.9142 -15.9141 -15.9141 -5.5522 -5.5522 -5.4837 -5.4837 1.5564 1.5564 2.1467 2.1467 3.1444 3.1444 3.3068 3.3068 4.1811 4.1811 4.2862 4.2862 4.7957 4.7957 5.1786 5.1786 7.2350 7.2350 7.4606 7.4606 7.4930 7.4930 7.5004 7.5004 7.7004 7.7004 7.7468 7.7468 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9159 0.9159 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 15535 PWs) bands (ev): -48.4541 -48.4541 -48.4523 -48.4523 -48.4518 -48.4518 -48.4500 -48.4500 -48.2651 -48.2651 -48.2651 -48.2651 -20.5110 -20.5110 -20.5025 -20.5025 -20.5003 -20.5003 -20.4907 -20.4907 -20.3384 -20.3384 -20.3360 -20.3360 -20.3316 -20.3316 -20.3284 -20.3284 -20.3223 -20.3223 -20.3195 -20.3195 -20.3182 -20.3182 -20.3127 -20.3127 -20.3085 -20.3085 -20.3018 -20.3018 -20.1529 -20.1529 -20.1521 -20.1521 -20.1297 -20.1297 -20.1296 -20.1296 -18.8991 -18.8991 -18.8983 -18.8983 -18.8951 -18.8951 -18.8950 -18.8950 -15.9233 -15.9233 -15.9228 -15.9228 -15.9190 -15.9190 -15.9189 -15.9189 -15.9142 -15.9142 -15.9142 -15.9142 -5.5415 -5.5415 -5.4200 -5.4200 1.4233 1.4233 2.1953 2.1953 2.7359 2.7359 3.2748 3.2748 3.6639 3.6639 4.1378 4.1378 4.8894 4.8894 5.9292 5.9292 6.9066 6.9066 7.1343 7.1343 7.5106 7.5106 7.9012 7.9012 7.9803 7.9803 8.0003 8.0004 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925 0.1881 ( 15533 PWs) bands (ev): -48.4539 -48.4539 -48.4531 -48.4531 -48.4510 -48.4510 -48.4503 -48.4503 -48.2651 -48.2651 -48.2651 -48.2651 -20.5097 -20.5097 -20.5062 -20.5062 -20.4962 -20.4962 -20.4922 -20.4922 -20.3367 -20.3367 -20.3347 -20.3347 -20.3331 -20.3331 -20.3301 -20.3301 -20.3218 -20.3218 -20.3203 -20.3203 -20.3163 -20.3163 -20.3136 -20.3136 -20.3072 -20.3072 -20.3038 -20.3038 -20.1526 -20.1526 -20.1523 -20.1523 -20.1297 -20.1297 -20.1296 -20.1296 -18.8989 -18.8989 -18.8985 -18.8985 -18.8951 -18.8951 -18.8951 -18.8951 -15.9232 -15.9232 -15.9229 -15.9229 -15.9190 -15.9190 -15.9189 -15.9189 -15.9142 -15.9142 -15.9142 -15.9142 -5.5120 -5.5120 -5.4512 -5.4512 1.5967 1.5967 1.9828 1.9828 2.8356 2.8356 3.0898 3.0898 3.7431 3.7431 3.9520 3.9520 5.3320 5.3320 5.8560 5.8560 6.7392 6.7392 6.8974 6.8974 7.6164 7.6164 7.8457 7.8457 8.0245 8.0245 8.1852 8.1852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15527 PWs) bands (ev): -48.4538 -48.4538 -48.4526 -48.4526 -48.4515 -48.4515 -48.4503 -48.4503 -48.2651 -48.2651 -48.2651 -48.2651 -20.5095 -20.5095 -20.5027 -20.5027 -20.5004 -20.5004 -20.4928 -20.4928 -20.3400 -20.3400 -20.3376 -20.3376 -20.3340 -20.3340 -20.3283 -20.3283 -20.3228 -20.3228 -20.3195 -20.3195 -20.3151 -20.3151 -20.3111 -20.3111 -20.3065 -20.3065 -20.3023 -20.3023 -20.1528 -20.1528 -20.1523 -20.1523 -20.1289 -20.1289 -20.1288 -20.1288 -18.8986 -18.8986 -18.8982 -18.8982 -18.8964 -18.8964 -18.8961 -18.8961 -15.9229 -15.9229 -15.9225 -15.9225 -15.9195 -15.9195 -15.9194 -15.9194 -15.9144 -15.9144 -15.9144 -15.9144 -5.4457 -5.4457 -5.3663 -5.3663 1.5267 1.5267 1.6419 1.6419 2.3695 2.3695 3.0062 3.0062 3.3466 3.3466 3.9124 3.9124 5.4066 5.4066 5.7779 5.7779 5.9260 5.9260 7.2539 7.2539 7.4995 7.4995 7.6394 7.6394 8.3558 8.3558 8.7495 8.7495 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.1881 ( 15505 PWs) bands (ev): -48.4536 -48.4536 -48.4531 -48.4531 -48.4511 -48.4511 -48.4505 -48.4505 -48.2651 -48.2651 -48.2651 -48.2651 -20.5083 -20.5083 -20.5054 -20.5054 -20.4974 -20.4974 -20.4941 -20.4941 -20.3390 -20.3390 -20.3371 -20.3371 -20.3340 -20.3340 -20.3303 -20.3303 -20.3216 -20.3216 -20.3189 -20.3189 -20.3148 -20.3148 -20.3121 -20.3121 -20.3058 -20.3058 -20.3037 -20.3037 -20.1526 -20.1526 -20.1524 -20.1524 -20.1288 -20.1288 -20.1288 -20.1288 -18.8984 -18.8984 -18.8982 -18.8982 -18.8963 -18.8963 -18.8962 -18.8962 -15.9227 -15.9227 -15.9226 -15.9226 -15.9194 -15.9194 -15.9194 -15.9194 -15.9144 -15.9144 -15.9143 -15.9143 -5.4261 -5.4261 -5.3864 -5.3864 1.5016 1.5016 1.5838 1.5838 2.5899 2.5899 2.9254 2.9254 3.4495 3.4495 3.7769 3.7769 5.1651 5.1651 5.6052 5.6052 6.6100 6.6100 6.7815 6.7815 7.6846 7.6846 7.8604 7.8604 8.1167 8.1167 8.7011 8.7011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15482 PWs) bands (ev): -48.4535 -48.4535 -48.4529 -48.4529 -48.4513 -48.4513 -48.4506 -48.4506 -48.2651 -48.2651 -48.2651 -48.2651 -20.5081 -20.5081 -20.5043 -20.5043 -20.4989 -20.4989 -20.4943 -20.4943 -20.3410 -20.3410 -20.3382 -20.3382 -20.3349 -20.3349 -20.3271 -20.3271 -20.3243 -20.3243 -20.3195 -20.3195 -20.3123 -20.3123 -20.3113 -20.3113 -20.3054 -20.3054 -20.3027 -20.3027 -20.1527 -20.1527 -20.1523 -20.1523 -20.1284 -20.1284 -20.1284 -20.1284 -18.8983 -18.8983 -18.8978 -18.8978 -18.8969 -18.8969 -18.8968 -18.8968 -15.9226 -15.9226 -15.9223 -15.9223 -15.9197 -15.9197 -15.9196 -15.9196 -15.9145 -15.9145 -15.9144 -15.9144 -5.3884 -5.3884 -5.3460 -5.3460 1.3464 1.3464 1.5040 1.5040 2.5285 2.5285 2.8349 2.8349 3.2444 3.2444 3.7036 3.7036 5.4680 5.4680 5.5888 5.5888 5.6177 5.6177 7.3317 7.3317 7.6091 7.6091 7.6808 7.6808 7.9659 7.9659 8.9363 8.9363 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.1881 ( 15490 PWs) bands (ev): -48.4534 -48.4534 -48.4531 -48.4531 -48.4510 -48.4510 -48.4507 -48.4507 -48.2651 -48.2651 -48.2651 -48.2651 -20.5072 -20.5072 -20.5053 -20.5053 -20.4976 -20.4976 -20.4954 -20.4954 -20.3401 -20.3401 -20.3381 -20.3381 -20.3344 -20.3344 -20.3303 -20.3303 -20.3214 -20.3214 -20.3187 -20.3187 -20.3132 -20.3132 -20.3120 -20.3120 -20.3051 -20.3051 -20.3038 -20.3038 -20.1526 -20.1526 -20.1524 -20.1524 -20.1284 -20.1284 -20.1284 -20.1284 -18.8981 -18.8981 -18.8979 -18.8979 -18.8970 -18.8970 -18.8969 -18.8969 -15.9225 -15.9225 -15.9224 -15.9224 -15.9197 -15.9197 -15.9196 -15.9196 -15.9145 -15.9145 -15.9144 -15.9144 -5.3777 -5.3777 -5.3565 -5.3565 1.3282 1.3282 1.4158 1.4158 2.6685 2.6685 2.8648 2.8648 3.4129 3.4129 3.7124 3.7124 4.9061 4.9061 5.3289 5.3289 6.5111 6.5111 6.6209 6.6209 7.4384 7.4384 7.7550 7.7550 8.3224 8.3224 8.8515 8.8515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 15523 PWs) bands (ev): -48.4539 -48.4539 -48.4525 -48.4525 -48.4516 -48.4516 -48.4502 -48.4502 -48.2651 -48.2651 -48.2651 -48.2651 -20.5100 -20.5100 -20.5021 -20.5021 -20.5008 -20.5008 -20.4922 -20.4922 -20.3403 -20.3403 -20.3374 -20.3374 -20.3318 -20.3318 -20.3275 -20.3275 -20.3247 -20.3247 -20.3197 -20.3197 -20.3156 -20.3156 -20.3112 -20.3112 -20.3070 -20.3070 -20.3021 -20.3021 -20.1528 -20.1528 -20.1522 -20.1522 -20.1292 -20.1292 -20.1289 -20.1289 -18.8987 -18.8987 -18.8983 -18.8983 -18.8961 -18.8961 -18.8957 -18.8957 -15.9229 -15.9229 -15.9226 -15.9226 -15.9194 -15.9194 -15.9192 -15.9192 -15.9144 -15.9144 -15.9143 -15.9143 -5.4713 -5.4713 -5.3789 -5.3789 1.5494 1.5494 1.7937 1.7937 2.4331 2.4331 3.0447 3.0447 3.2357 3.2357 3.8812 3.8812 5.5122 5.5122 6.1183 6.1183 6.6435 6.6435 6.8464 6.8464 7.1607 7.1607 7.5833 7.5833 8.0817 8.0817 8.2489 8.2489 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887 0.1881 ( 15534 PWs) bands (ev): -48.4537 -48.4537 -48.4531 -48.4531 -48.4511 -48.4511 -48.4505 -48.4505 -48.2651 -48.2651 -48.2651 -48.2651 -20.5087 -20.5087 -20.5056 -20.5056 -20.4971 -20.4971 -20.4936 -20.4936 -20.3391 -20.3391 -20.3370 -20.3370 -20.3323 -20.3323 -20.3299 -20.3299 -20.3233 -20.3233 -20.3178 -20.3178 -20.3163 -20.3163 -20.3123 -20.3123 -20.3062 -20.3062 -20.3035 -20.3035 -20.1527 -20.1527 -20.1524 -20.1524 -20.1292 -20.1292 -20.1290 -20.1290 -18.8986 -18.8986 -18.8983 -18.8983 -18.8961 -18.8961 -18.8957 -18.8957 -15.9229 -15.9229 -15.9227 -15.9227 -15.9194 -15.9194 -15.9192 -15.9192 -15.9144 -15.9144 -15.9143 -15.9143 -5.4486 -5.4486 -5.4024 -5.4024 1.5805 1.5805 1.7087 1.7087 2.6232 2.6232 2.9190 2.9190 3.3440 3.3440 3.7003 3.7003 5.5780 5.5780 6.0312 6.0312 6.6605 6.6605 6.8435 6.8435 7.4540 7.4540 7.6448 7.6448 7.9650 7.9650 8.2630 8.2630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 15505 PWs) bands (ev): -48.4536 -48.4536 -48.4529 -48.4529 -48.4513 -48.4513 -48.4506 -48.4506 -48.2651 -48.2651 -48.2651 -48.2651 -20.5081 -20.5081 -20.5042 -20.5042 -20.4989 -20.4989 -20.4944 -20.4944 -20.3435 -20.3435 -20.3362 -20.3362 -20.3327 -20.3327 -20.3275 -20.3275 -20.3245 -20.3245 -20.3209 -20.3209 -20.3146 -20.3146 -20.3089 -20.3089 -20.3059 -20.3059 -20.3023 -20.3023 -20.1528 -20.1528 -20.1522 -20.1522 -20.1286 -20.1286 -20.1282 -20.1282 -18.8983 -18.8983 -18.8981 -18.8981 -18.8973 -18.8973 -18.8963 -18.8963 -15.9226 -15.9226 -15.9223 -15.9223 -15.9199 -15.9199 -15.9194 -15.9194 -15.9146 -15.9146 -15.9143 -15.9143 -5.3900 -5.3900 -5.3450 -5.3450 1.4653 1.4653 1.5585 1.5585 2.5034 2.5034 2.7692 2.7692 2.9349 2.9349 3.5005 3.5005 5.4471 5.4471 6.0928 6.0928 6.3703 6.3703 7.1187 7.1187 7.5505 7.5505 7.7336 7.7336 8.2391 8.2391 8.4731 8.4731 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.4811 0.1881 ( 15515 PWs) bands (ev): -48.4534 -48.4534 -48.4531 -48.4531 -48.4510 -48.4510 -48.4507 -48.4507 -48.2651 -48.2651 -48.2651 -48.2651 -20.5072 -20.5072 -20.5053 -20.5053 -20.4976 -20.4976 -20.4954 -20.4954 -20.3420 -20.3420 -20.3376 -20.3376 -20.3329 -20.3329 -20.3284 -20.3284 -20.3229 -20.3229 -20.3195 -20.3195 -20.3142 -20.3142 -20.3112 -20.3112 -20.3061 -20.3061 -20.3026 -20.3026 -20.1527 -20.1527 -20.1523 -20.1523 -20.1286 -20.1286 -20.1282 -20.1282 -18.8982 -18.8982 -18.8981 -18.8981 -18.8973 -18.8973 -18.8965 -18.8965 -15.9225 -15.9225 -15.9223 -15.9223 -15.9199 -15.9199 -15.9195 -15.9195 -15.9146 -15.9146 -15.9143 -15.9143 -5.3787 -5.3787 -5.3562 -5.3562 1.4333 1.4333 1.5010 1.5010 2.5219 2.5219 2.7598 2.7598 3.1598 3.1598 3.5356 3.5356 5.3637 5.3637 5.8151 5.8151 6.5064 6.5064 6.9206 6.9206 7.2182 7.2182 7.6106 7.6106 8.4591 8.4591 8.7592 8.7593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15480 PWs) bands (ev): -48.4532 -48.4532 -48.4532 -48.4532 -48.4509 -48.4509 -48.4509 -48.4509 -48.2651 -48.2651 -48.2651 -48.2651 -20.5064 -20.5064 -20.5061 -20.5061 -20.4968 -20.4968 -20.4966 -20.4966 -20.3456 -20.3456 -20.3338 -20.3338 -20.3324 -20.3324 -20.3281 -20.3281 -20.3230 -20.3230 -20.3230 -20.3230 -20.3157 -20.3157 -20.3071 -20.3071 -20.3059 -20.3059 -20.3021 -20.3021 -20.1528 -20.1528 -20.1521 -20.1521 -20.1285 -20.1285 -20.1279 -20.1279 -18.8981 -18.8981 -18.8980 -18.8980 -18.8979 -18.8979 -18.8964 -18.8964 -15.9224 -15.9224 -15.9222 -15.9222 -15.9201 -15.9201 -15.9194 -15.9194 -15.9148 -15.9148 -15.9143 -15.9143 -5.3483 -5.3483 -5.3481 -5.3481 1.5392 1.5392 1.5490 1.5490 2.3899 2.3899 2.5592 2.5592 3.0071 3.0071 3.1103 3.1103 5.1373 5.1373 6.9058 6.9058 6.9973 6.9973 7.4114 7.4114 7.4988 7.4988 7.5520 7.5520 8.1578 8.1578 8.3773 8.3773 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774 0.1881 ( 15480 PWs) bands (ev): -48.4532 -48.4532 -48.4532 -48.4532 -48.4509 -48.4509 -48.4509 -48.4509 -48.2651 -48.2651 -48.2651 -48.2651 -20.5062 -20.5062 -20.5058 -20.5058 -20.4970 -20.4970 -20.4968 -20.4968 -20.3437 -20.3437 -20.3379 -20.3379 -20.3318 -20.3318 -20.3252 -20.3252 -20.3234 -20.3234 -20.3223 -20.3223 -20.3144 -20.3144 -20.3100 -20.3100 -20.3067 -20.3067 -20.3016 -20.3016 -20.1528 -20.1528 -20.1522 -20.1522 -20.1285 -20.1285 -20.1279 -20.1279 -18.8981 -18.8981 -18.8980 -18.8980 -18.8977 -18.8977 -18.8965 -18.8965 -15.9223 -15.9223 -15.9222 -15.9222 -15.9201 -15.9201 -15.9194 -15.9194 -15.9147 -15.9147 -15.9143 -15.9143 -5.3480 -5.3480 -5.3478 -5.3478 1.4749 1.4749 1.5585 1.5585 2.2440 2.2440 2.5249 2.5249 3.2129 3.2129 3.3746 3.3746 5.6112 5.6112 6.0757 6.0757 6.1184 6.1184 6.6332 6.6332 7.8512 7.8512 8.4353 8.4353 8.6519 8.6519 8.8041 8.8041 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925-0.1881 ( 15533 PWs) bands (ev): -48.4539 -48.4539 -48.4531 -48.4531 -48.4510 -48.4510 -48.4503 -48.4503 -48.2651 -48.2651 -48.2651 -48.2651 -20.5097 -20.5097 -20.5062 -20.5062 -20.4962 -20.4962 -20.4922 -20.4922 -20.3367 -20.3367 -20.3347 -20.3347 -20.3331 -20.3331 -20.3301 -20.3301 -20.3218 -20.3218 -20.3203 -20.3203 -20.3163 -20.3163 -20.3136 -20.3136 -20.3072 -20.3072 -20.3038 -20.3038 -20.1526 -20.1526 -20.1523 -20.1523 -20.1297 -20.1297 -20.1296 -20.1296 -18.8989 -18.8989 -18.8985 -18.8985 -18.8951 -18.8951 -18.8951 -18.8951 -15.9232 -15.9232 -15.9229 -15.9229 -15.9190 -15.9190 -15.9189 -15.9189 -15.9142 -15.9142 -15.9142 -15.9142 -5.5120 -5.5120 -5.4512 -5.4512 1.5967 1.5967 1.9828 1.9828 2.8356 2.8356 3.0898 3.0898 3.7431 3.7431 3.9520 3.9520 5.3320 5.3320 5.8560 5.8560 6.7392 6.7392 6.8974 6.8974 7.6164 7.6164 7.8457 7.8457 8.0245 8.0245 8.1852 8.1853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849-0.1881 ( 15505 PWs) bands (ev): -48.4536 -48.4536 -48.4531 -48.4531 -48.4511 -48.4511 -48.4505 -48.4505 -48.2651 -48.2651 -48.2651 -48.2651 -20.5083 -20.5083 -20.5054 -20.5054 -20.4974 -20.4974 -20.4941 -20.4941 -20.3390 -20.3390 -20.3371 -20.3371 -20.3340 -20.3340 -20.3303 -20.3303 -20.3216 -20.3216 -20.3189 -20.3189 -20.3148 -20.3148 -20.3121 -20.3121 -20.3058 -20.3058 -20.3037 -20.3037 -20.1526 -20.1526 -20.1524 -20.1524 -20.1288 -20.1288 -20.1288 -20.1288 -18.8984 -18.8984 -18.8982 -18.8982 -18.8963 -18.8963 -18.8962 -18.8962 -15.9227 -15.9227 -15.9226 -15.9226 -15.9194 -15.9194 -15.9194 -15.9194 -15.9144 -15.9144 -15.9143 -15.9143 -5.4261 -5.4261 -5.3864 -5.3864 1.5016 1.5016 1.5838 1.5838 2.5899 2.5899 2.9254 2.9254 3.4495 3.4495 3.7769 3.7769 5.1651 5.1651 5.6052 5.6052 6.6100 6.6100 6.7815 6.7815 7.6847 7.6847 7.8604 7.8604 8.1167 8.1167 8.7011 8.7011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.1667 0.4811-0.1881 ( 15515 PWs) bands (ev): -48.4534 -48.4534 -48.4531 -48.4531 -48.4510 -48.4510 -48.4507 -48.4507 -48.2651 -48.2651 -48.2651 -48.2651 -20.5072 -20.5072 -20.5053 -20.5053 -20.4976 -20.4976 -20.4954 -20.4954 -20.3420 -20.3420 -20.3376 -20.3376 -20.3329 -20.3329 -20.3284 -20.3284 -20.3229 -20.3229 -20.3195 -20.3195 -20.3142 -20.3142 -20.3112 -20.3112 -20.3061 -20.3061 -20.3026 -20.3026 -20.1527 -20.1527 -20.1523 -20.1523 -20.1286 -20.1286 -20.1282 -20.1282 -18.8982 -18.8982 -18.8981 -18.8981 -18.8973 -18.8973 -18.8965 -18.8965 -15.9225 -15.9225 -15.9223 -15.9223 -15.9199 -15.9199 -15.9195 -15.9195 -15.9146 -15.9146 -15.9143 -15.9143 -5.3787 -5.3787 -5.3562 -5.3562 1.4333 1.4333 1.5010 1.5010 2.5219 2.5219 2.7598 2.7598 3.1598 3.1598 3.5356 3.5356 5.3637 5.3637 5.8151 5.8151 6.5064 6.5064 6.9206 6.9206 7.2182 7.2182 7.6106 7.6106 8.4591 8.4591 8.7592 8.7592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 4.3187 ev ! total energy = -893.76623626 Ry Harris-Foulkes estimate = -893.76623626 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -660.53364809 Ry hartree contribution = 351.60932340 Ry xc contribution = -153.34399969 Ry ewald contribution = -431.49789277 Ry smearing contrib. (-TS) = -0.00001911 Ry convergence has been achieved in 8 iterations Writing output data file Na3Bi.save init_run : 3.54s CPU 3.69s WALL ( 1 calls) electrons : 97.62s CPU 99.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.19s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 83.63s CPU 84.34s WALL ( 9 calls) sum_band : 13.12s CPU 13.48s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.13s WALL ( 9 calls) newd : 0.56s CPU 0.93s WALL ( 9 calls) mix_rho : 0.12s CPU 0.12s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 323 calls) cegterg : 82.48s CPU 83.08s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.48s WALL ( 153 calls) addusdens : 0.42s CPU 0.70s WALL ( 9 calls) Called by *egterg: h_psi : 56.54s CPU 57.06s WALL ( 647 calls) s_psi : 1.36s CPU 1.39s WALL ( 647 calls) g_psi : 0.06s CPU 0.06s WALL ( 477 calls) cdiaghg : 19.59s CPU 19.64s WALL ( 613 calls) cegterg:over : 2.83s CPU 2.86s WALL ( 477 calls) cegterg:upda : 1.80s CPU 1.85s WALL ( 477 calls) cegterg:last : 0.79s CPU 0.79s WALL ( 153 calls) cdiaghg:chol : 0.63s CPU 0.66s WALL ( 613 calls) cdiaghg:inve : 0.40s CPU 0.47s WALL ( 613 calls) cdiaghg:para : 1.38s CPU 1.24s WALL ( 1226 calls) Called by h_psi: h_psi:vloc : 53.41s CPU 53.86s WALL ( 647 calls) h_psi:vnl : 3.00s CPU 3.07s WALL ( 647 calls) add_vuspsi : 1.34s CPU 1.37s WALL ( 647 calls) General routines calbec : 2.32s CPU 2.36s WALL ( 800 calls) fft : 0.48s CPU 0.45s WALL ( 273 calls) ffts : 0.05s CPU 0.06s WALL ( 72 calls) fftw : 62.56s CPU 62.92s WALL ( 183376 calls) interpolate : 0.18s CPU 0.16s WALL ( 72 calls) Parallel routines fft_scatter : 43.49s CPU 44.04s WALL ( 183721 calls) PWSCF : 1m50.97s CPU 1m55.30s WALL This run was terminated on: 2:32:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=