Program PWSCF v.5.1.1 starts on 19Jul2015 at 14:47:14 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 40 11 5787 2585 374 Max 70 41 13 5796 2611 379 Sum 3343 1957 547 277991 124763 18081 bravais-lattice index = 14 lattice parameter (alat) = 10.3160 a.u. unit-cell volume = 1685.0171 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.316014 celldm(2)= 1.000000 celldm(3)= 1.772303 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 1.772303 ) 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 0.564238 ) PseudoPot. # 1 for Bi read from file: /home/autes/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: /home/autes/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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.1880792), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1880792), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1880792), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1880792), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1880792), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1880792), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1880792), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1880792), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1880792), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1880792), 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: 277991 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 124763 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 658, 100) NL pseudopotentials 0.76 Mb ( 329, 152) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5789) G-vector shells 0.02 Mb ( 2775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.02 Mb ( 658, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.46 Mb ( 152, 2, 100) Arrays for rho mixing 1.90 Mb ( 15552, 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 42.2 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 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 = 1.57E-04, avg # of iterations = 2.4 total cpu time spent up to now is 83.2 secs total energy = -893.76459620 Ry Harris-Foulkes estimate = -893.80086046 Ry estimated scf accuracy < 0.12885142 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.4 total cpu time spent up to now is 101.2 secs total energy = -893.76478457 Ry Harris-Foulkes estimate = -893.77235491 Ry estimated scf accuracy < 0.03016085 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 3.2 total cpu time spent up to now is 120.5 secs total energy = -893.76614408 Ry Harris-Foulkes estimate = -893.76670737 Ry estimated scf accuracy < 0.00447836 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-06, avg # of iterations = 3.4 total cpu time spent up to now is 140.8 secs total energy = -893.76648454 Ry Harris-Foulkes estimate = -893.76647838 Ry estimated scf accuracy < 0.00024195 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 3.2 total cpu time spent up to now is 161.4 secs total energy = -893.76650806 Ry Harris-Foulkes estimate = -893.76650900 Ry estimated scf accuracy < 0.00000674 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 181.8 secs total energy = -893.76651000 Ry Harris-Foulkes estimate = -893.76650933 Ry estimated scf accuracy < 0.00000098 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.2 total cpu time spent up to now is 199.5 secs total energy = -893.76651022 Ry Harris-Foulkes estimate = -893.76651009 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.6 total cpu time spent up to now is 217.8 secs total energy = -893.76651027 Ry Harris-Foulkes estimate = -893.76651024 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 2.8 total cpu time spent up to now is 236.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -48.5038 -48.5038 -48.5017 -48.5017 -48.5015 -48.5015 -48.4995 -48.4995 -48.3138 -48.3138 -48.3137 -48.3137 -20.5606 -20.5606 -20.5522 -20.5522 -20.5486 -20.5486 -20.5393 -20.5393 -20.3865 -20.3865 -20.3844 -20.3844 -20.3792 -20.3792 -20.3762 -20.3762 -20.3707 -20.3707 -20.3696 -20.3696 -20.3683 -20.3683 -20.3625 -20.3625 -20.3592 -20.3592 -20.3512 -20.3512 -20.2012 -20.2012 -20.2003 -20.2003 -20.1783 -20.1783 -20.1780 -20.1780 -18.9423 -18.9423 -18.9412 -18.9412 -18.9376 -18.9376 -18.9376 -18.9376 -15.9662 -15.9662 -15.9657 -15.9657 -15.9616 -15.9616 -15.9615 -15.9615 -15.9570 -15.9570 -15.9569 -15.9569 -5.6186 -5.6186 -5.4842 -5.4842 1.2865 1.2865 2.4896 2.4896 3.0542 3.0542 3.5690 3.5690 4.0882 4.0882 4.1223 4.1223 4.2972 4.2972 5.1321 5.1321 7.3098 7.3098 7.4094 7.4094 7.4419 7.4419 7.7824 7.7824 7.9872 7.9873 8.0770 8.0770 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 0.1699 0.1699 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 ( 15654 PWs) bands (ev): -48.5034 -48.5034 -48.5027 -48.5027 -48.5005 -48.5005 -48.4998 -48.4998 -48.3138 -48.3138 -48.3137 -48.3137 -20.5592 -20.5592 -20.5557 -20.5557 -20.5449 -20.5449 -20.5408 -20.5408 -20.3839 -20.3839 -20.3835 -20.3835 -20.3810 -20.3810 -20.3788 -20.3788 -20.3703 -20.3703 -20.3697 -20.3697 -20.3664 -20.3664 -20.3637 -20.3637 -20.3573 -20.3573 -20.3532 -20.3532 -20.2010 -20.2010 -20.2005 -20.2005 -20.1782 -20.1782 -20.1780 -20.1780 -18.9420 -18.9420 -18.9414 -18.9414 -18.9376 -18.9376 -18.9376 -18.9376 -15.9660 -15.9660 -15.9657 -15.9657 -15.9616 -15.9616 -15.9616 -15.9616 -15.9570 -15.9570 -15.9569 -15.9569 -5.5860 -5.5860 -5.5189 -5.5189 1.5239 1.5239 2.1091 2.1091 3.1038 3.1038 3.2636 3.2636 4.1387 4.1387 4.2432 4.2432 4.7415 4.7415 5.1200 5.1200 7.1793 7.1793 7.4088 7.4088 7.4348 7.4348 7.4482 7.4482 7.6471 7.6471 7.6928 7.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9151 0.9151 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 ( 15635 PWs) bands (ev): -48.5036 -48.5036 -48.5018 -48.5018 -48.5013 -48.5013 -48.4996 -48.4996 -48.3137 -48.3137 -48.3137 -48.3137 -20.5600 -20.5600 -20.5516 -20.5516 -20.5494 -20.5494 -20.5400 -20.5400 -20.3871 -20.3871 -20.3849 -20.3849 -20.3805 -20.3805 -20.3773 -20.3773 -20.3712 -20.3712 -20.3681 -20.3681 -20.3672 -20.3672 -20.3620 -20.3620 -20.3578 -20.3578 -20.3513 -20.3513 -20.2011 -20.2011 -20.2004 -20.2004 -20.1778 -20.1778 -20.1776 -20.1776 -18.9420 -18.9420 -18.9412 -18.9412 -18.9382 -18.9382 -18.9380 -18.9380 -15.9659 -15.9659 -15.9655 -15.9655 -15.9618 -15.9618 -15.9617 -15.9617 -15.9571 -15.9571 -15.9570 -15.9570 -5.5755 -5.5755 -5.4563 -5.4563 1.3920 1.3920 2.1567 2.1567 2.6981 2.6981 3.2313 3.2313 3.6230 3.6230 4.0954 4.0954 4.8377 4.8377 5.8706 5.8706 6.8546 6.8546 7.0811 7.0811 7.4537 7.4537 7.8466 7.8468 7.9205 7.9218 7.9472 8.0090 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 ( 15620 PWs) bands (ev): -48.5033 -48.5033 -48.5026 -48.5026 -48.5006 -48.5006 -48.4998 -48.4998 -48.3137 -48.3137 -48.3137 -48.3137 -20.5586 -20.5586 -20.5553 -20.5553 -20.5455 -20.5455 -20.5415 -20.5415 -20.3854 -20.3854 -20.3836 -20.3836 -20.3820 -20.3820 -20.3790 -20.3790 -20.3706 -20.3706 -20.3689 -20.3689 -20.3654 -20.3654 -20.3628 -20.3628 -20.3565 -20.3565 -20.3531 -20.3531 -20.2009 -20.2009 -20.2006 -20.2006 -20.1777 -20.1777 -20.1777 -20.1777 -18.9418 -18.9418 -18.9414 -18.9414 -18.9381 -18.9381 -18.9381 -18.9381 -15.9658 -15.9658 -15.9656 -15.9656 -15.9617 -15.9617 -15.9617 -15.9617 -15.9570 -15.9570 -15.9570 -15.9570 -5.5465 -5.5465 -5.4869 -5.4869 1.5636 1.5636 1.9460 1.9460 2.7971 2.7971 3.0489 3.0489 3.7020 3.7020 3.9103 3.9103 5.2771 5.2771 5.7973 5.7973 6.6864 6.6864 6.8429 6.8429 7.5583 7.5583 7.7915 7.7915 7.9679 7.9679 8.1259 8.1259 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 ( 15601 PWs) bands (ev): -48.5033 -48.5033 -48.5021 -48.5021 -48.5010 -48.5010 -48.4999 -48.4999 -48.3137 -48.3137 -48.3137 -48.3137 -20.5584 -20.5584 -20.5517 -20.5517 -20.5496 -20.5496 -20.5420 -20.5420 -20.3885 -20.3885 -20.3864 -20.3864 -20.3827 -20.3827 -20.3773 -20.3773 -20.3720 -20.3720 -20.3685 -20.3685 -20.3638 -20.3638 -20.3601 -20.3601 -20.3559 -20.3559 -20.3517 -20.3517 -20.2011 -20.2011 -20.2005 -20.2005 -20.1770 -20.1770 -20.1769 -20.1769 -18.9415 -18.9415 -18.9411 -18.9411 -18.9393 -18.9393 -18.9391 -18.9391 -15.9655 -15.9655 -15.9652 -15.9652 -15.9622 -15.9622 -15.9621 -15.9621 -15.9572 -15.9572 -15.9571 -15.9571 -5.4814 -5.4814 -5.4035 -5.4035 1.4938 1.4938 1.6076 1.6076 2.3353 2.3353 2.9664 2.9664 3.3073 3.3073 3.8711 3.8711 5.3528 5.3528 5.7248 5.7248 5.8798 5.8798 7.1974 7.1974 7.4487 7.4487 7.5796 7.5796 8.2895 8.2895 8.6835 8.6835 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 ( 15611 PWs) bands (ev): -48.5031 -48.5031 -48.5026 -48.5026 -48.5006 -48.5006 -48.5001 -48.5001 -48.3137 -48.3137 -48.3137 -48.3137 -20.5573 -20.5573 -20.5545 -20.5545 -20.5466 -20.5466 -20.5433 -20.5433 -20.3876 -20.3876 -20.3858 -20.3858 -20.3828 -20.3828 -20.3792 -20.3792 -20.3707 -20.3707 -20.3681 -20.3681 -20.3636 -20.3636 -20.3611 -20.3611 -20.3552 -20.3552 -20.3531 -20.3531 -20.2009 -20.2009 -20.2007 -20.2007 -20.1770 -20.1770 -20.1769 -20.1769 -18.9414 -18.9414 -18.9411 -18.9411 -18.9393 -18.9393 -18.9392 -18.9392 -15.9654 -15.9654 -15.9652 -15.9652 -15.9622 -15.9622 -15.9622 -15.9622 -15.9572 -15.9572 -15.9571 -15.9571 -5.4621 -5.4621 -5.4232 -5.4232 1.4689 1.4689 1.5502 1.5502 2.5538 2.5538 2.8863 2.8863 3.4101 3.4101 3.7361 3.7361 5.1162 5.1162 5.5551 5.5551 6.5539 6.5539 6.7262 6.7262 7.6260 7.6260 7.8059 7.8060 8.0537 8.0537 8.6401 8.6401 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 ( 15554 PWs) bands (ev): -48.5030 -48.5030 -48.5024 -48.5024 -48.5008 -48.5008 -48.5001 -48.5001 -48.3137 -48.3137 -48.3137 -48.3137 -20.5570 -20.5570 -20.5533 -20.5533 -20.5481 -20.5481 -20.5436 -20.5436 -20.3894 -20.3894 -20.3869 -20.3869 -20.3836 -20.3836 -20.3761 -20.3761 -20.3734 -20.3734 -20.3686 -20.3686 -20.3612 -20.3612 -20.3601 -20.3601 -20.3548 -20.3548 -20.3521 -20.3521 -20.2010 -20.2010 -20.2006 -20.2006 -20.1766 -20.1766 -20.1764 -20.1764 -18.9413 -18.9413 -18.9407 -18.9407 -18.9399 -18.9399 -18.9398 -18.9398 -15.9653 -15.9653 -15.9650 -15.9650 -15.9624 -15.9624 -15.9623 -15.9623 -15.9572 -15.9572 -15.9572 -15.9572 -5.4251 -5.4251 -5.3835 -5.3835 1.3151 1.3151 1.4710 1.4710 2.4930 2.4930 2.7970 2.7970 3.2061 3.2061 3.6633 3.6633 5.4199 5.4199 5.5435 5.5435 5.5601 5.5601 7.2815 7.2815 7.5495 7.5495 7.6198 7.6198 7.9085 7.9085 8.8733 8.8734 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 ( 15596 PWs) bands (ev): -48.5029 -48.5029 -48.5026 -48.5026 -48.5006 -48.5006 -48.5003 -48.5003 -48.3137 -48.3137 -48.3137 -48.3137 -20.5563 -20.5563 -20.5544 -20.5544 -20.5468 -20.5468 -20.5447 -20.5447 -20.3886 -20.3886 -20.3867 -20.3867 -20.3832 -20.3832 -20.3793 -20.3793 -20.3707 -20.3707 -20.3680 -20.3680 -20.3620 -20.3620 -20.3609 -20.3609 -20.3545 -20.3545 -20.3532 -20.3532 -20.2010 -20.2010 -20.2007 -20.2007 -20.1765 -20.1765 -20.1765 -20.1765 -18.9411 -18.9411 -18.9408 -18.9408 -18.9400 -18.9400 -18.9399 -18.9399 -15.9652 -15.9652 -15.9651 -15.9651 -15.9625 -15.9625 -15.9623 -15.9623 -15.9573 -15.9573 -15.9572 -15.9572 -5.4146 -5.4146 -5.3938 -5.3938 1.2970 1.2970 1.3838 1.3838 2.6317 2.6317 2.8263 2.8263 3.3738 3.3738 3.6721 3.6721 4.8594 4.8594 5.2809 5.2809 6.4562 6.4562 6.5662 6.5662 7.3812 7.3812 7.7018 7.7018 8.2581 8.2581 8.7914 8.7914 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 ( 15647 PWs) bands (ev): -48.5034 -48.5034 -48.5021 -48.5021 -48.5011 -48.5011 -48.4998 -48.4998 -48.3137 -48.3137 -48.3137 -48.3137 -20.5589 -20.5589 -20.5513 -20.5513 -20.5500 -20.5500 -20.5415 -20.5415 -20.3890 -20.3890 -20.3861 -20.3861 -20.3807 -20.3807 -20.3765 -20.3765 -20.3736 -20.3736 -20.3688 -20.3688 -20.3644 -20.3644 -20.3603 -20.3603 -20.3564 -20.3564 -20.3515 -20.3515 -20.2011 -20.2011 -20.2005 -20.2005 -20.1773 -20.1773 -20.1771 -20.1771 -18.9416 -18.9416 -18.9412 -18.9412 -18.9391 -18.9391 -18.9387 -18.9387 -15.9656 -15.9656 -15.9653 -15.9653 -15.9621 -15.9621 -15.9620 -15.9620 -15.9572 -15.9572 -15.9571 -15.9571 -5.5066 -5.5066 -5.4159 -5.4159 1.5166 1.5166 1.7581 1.7581 2.3982 2.3982 3.0043 3.0043 3.1970 3.1970 3.8399 3.8399 5.4569 5.4569 6.0711 6.0711 6.5867 6.5867 6.7908 6.7908 7.1076 7.1076 7.5221 7.5221 8.0233 8.0233 8.1880 8.1880 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 ( 15617 PWs) bands (ev): -48.5032 -48.5032 -48.5026 -48.5026 -48.5006 -48.5006 -48.5000 -48.5000 -48.3137 -48.3137 -48.3137 -48.3137 -20.5577 -20.5577 -20.5547 -20.5547 -20.5463 -20.5463 -20.5429 -20.5429 -20.3877 -20.3877 -20.3856 -20.3856 -20.3812 -20.3812 -20.3787 -20.3787 -20.3722 -20.3722 -20.3670 -20.3670 -20.3650 -20.3650 -20.3613 -20.3613 -20.3555 -20.3555 -20.3529 -20.3529 -20.2010 -20.2010 -20.2006 -20.2006 -20.1772 -20.1772 -20.1770 -20.1770 -18.9415 -18.9415 -18.9412 -18.9412 -18.9391 -18.9391 -18.9387 -18.9387 -15.9655 -15.9655 -15.9653 -15.9653 -15.9621 -15.9621 -15.9620 -15.9620 -15.9572 -15.9572 -15.9571 -15.9571 -5.4843 -5.4843 -5.4390 -5.4390 1.5471 1.5471 1.6739 1.6739 2.5866 2.5866 2.8800 2.8800 3.3051 3.3051 3.6600 3.6600 5.5250 5.5250 5.9801 5.9801 6.6033 6.6033 6.7877 6.7877 7.3956 7.3956 7.5875 7.5875 7.9045 7.9045 8.2052 8.2052 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 ( 15578 PWs) bands (ev): -48.5030 -48.5030 -48.5024 -48.5024 -48.5008 -48.5008 -48.5001 -48.5001 -48.3137 -48.3137 -48.3137 -48.3137 -20.5571 -20.5571 -20.5533 -20.5533 -20.5481 -20.5481 -20.5437 -20.5437 -20.3920 -20.3920 -20.3848 -20.3848 -20.3814 -20.3814 -20.3765 -20.3765 -20.3736 -20.3736 -20.3700 -20.3700 -20.3633 -20.3633 -20.3580 -20.3580 -20.3552 -20.3552 -20.3517 -20.3517 -20.2011 -20.2011 -20.2005 -20.2005 -20.1767 -20.1767 -20.1763 -20.1763 -18.9412 -18.9412 -18.9410 -18.9410 -18.9402 -18.9402 -18.9393 -18.9393 -15.9652 -15.9652 -15.9650 -15.9650 -15.9626 -15.9626 -15.9622 -15.9622 -15.9574 -15.9574 -15.9571 -15.9571 -5.4267 -5.4267 -5.3826 -5.3826 1.4329 1.4329 1.5250 1.5250 2.4682 2.4682 2.7318 2.7318 2.8979 2.8979 3.4611 3.4611 5.4038 5.4038 6.0368 6.0368 6.3142 6.3142 7.0647 7.0647 7.4902 7.4902 7.6734 7.6734 8.1762 8.1762 8.4124 8.4124 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 ( 15598 PWs) bands (ev): -48.5029 -48.5029 -48.5026 -48.5026 -48.5006 -48.5006 -48.5003 -48.5003 -48.3137 -48.3137 -48.3137 -48.3137 -20.5562 -20.5562 -20.5544 -20.5544 -20.5468 -20.5468 -20.5447 -20.5447 -20.3905 -20.3905 -20.3861 -20.3861 -20.3818 -20.3818 -20.3773 -20.3773 -20.3721 -20.3721 -20.3687 -20.3687 -20.3630 -20.3630 -20.3602 -20.3602 -20.3554 -20.3554 -20.3520 -20.3520 -20.2010 -20.2010 -20.2006 -20.2006 -20.1768 -20.1768 -20.1763 -20.1763 -18.9411 -18.9411 -18.9410 -18.9410 -18.9402 -18.9402 -18.9394 -18.9394 -15.9652 -15.9652 -15.9650 -15.9650 -15.9626 -15.9626 -15.9622 -15.9622 -15.9574 -15.9574 -15.9571 -15.9571 -5.4156 -5.4156 -5.3935 -5.3935 1.4011 1.4011 1.4682 1.4682 2.4860 2.4860 2.7226 2.7226 3.1219 3.1219 3.4958 3.4958 5.3161 5.3161 5.7650 5.7650 6.4530 6.4530 6.8648 6.8648 7.1598 7.1598 7.5533 7.5533 8.3963 8.3963 8.6947 8.6947 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 ( 15552 PWs) bands (ev): -48.5027 -48.5027 -48.5027 -48.5027 -48.5004 -48.5004 -48.5004 -48.5004 -48.3137 -48.3137 -48.3137 -48.3137 -20.5554 -20.5554 -20.5551 -20.5551 -20.5460 -20.5460 -20.5458 -20.5458 -20.3940 -20.3940 -20.3823 -20.3823 -20.3812 -20.3812 -20.3772 -20.3772 -20.3722 -20.3722 -20.3721 -20.3721 -20.3643 -20.3643 -20.3562 -20.3562 -20.3552 -20.3552 -20.3515 -20.3515 -20.2011 -20.2011 -20.2004 -20.2004 -20.1766 -20.1766 -20.1760 -20.1760 -18.9410 -18.9410 -18.9409 -18.9409 -18.9408 -18.9408 -18.9394 -18.9394 -15.9650 -15.9650 -15.9648 -15.9648 -15.9628 -15.9628 -15.9621 -15.9621 -15.9575 -15.9575 -15.9571 -15.9571 -5.3857 -5.3857 -5.3856 -5.3856 1.5057 1.5057 1.5161 1.5161 2.3550 2.3550 2.5238 2.5238 2.9697 2.9697 3.0727 3.0727 5.0966 5.0966 6.8431 6.8431 6.9420 6.9420 7.3471 7.3471 7.4395 7.4395 7.4959 7.4959 8.0962 8.0962 8.3150 8.3150 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 ( 15603 PWs) bands (ev): -48.5027 -48.5027 -48.5027 -48.5027 -48.5005 -48.5005 -48.5005 -48.5005 -48.3137 -48.3137 -48.3137 -48.3137 -20.5553 -20.5553 -20.5548 -20.5548 -20.5463 -20.5463 -20.5460 -20.5460 -20.3922 -20.3922 -20.3865 -20.3865 -20.3807 -20.3807 -20.3743 -20.3743 -20.3727 -20.3727 -20.3714 -20.3714 -20.3632 -20.3632 -20.3591 -20.3591 -20.3560 -20.3560 -20.3510 -20.3510 -20.2011 -20.2011 -20.2005 -20.2005 -20.1767 -20.1767 -20.1760 -20.1760 -18.9410 -18.9410 -18.9410 -18.9410 -18.9407 -18.9407 -18.9395 -18.9395 -15.9651 -15.9651 -15.9649 -15.9649 -15.9628 -15.9628 -15.9622 -15.9622 -15.9575 -15.9575 -15.9571 -15.9571 -5.3855 -5.3855 -5.3853 -5.3853 1.4420 1.4420 1.5254 1.5254 2.2102 2.2102 2.4901 2.4901 3.1739 3.1739 3.3353 3.3353 5.5676 5.5676 6.0213 6.0213 6.0642 6.0642 6.5837 6.5837 7.7854 7.7855 8.3704 8.3704 8.5877 8.5877 8.7399 8.8034 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 ( 15620 PWs) bands (ev): -48.5033 -48.5033 -48.5026 -48.5026 -48.5006 -48.5006 -48.4998 -48.4998 -48.3137 -48.3137 -48.3137 -48.3137 -20.5586 -20.5586 -20.5553 -20.5553 -20.5455 -20.5455 -20.5415 -20.5415 -20.3854 -20.3854 -20.3836 -20.3836 -20.3820 -20.3820 -20.3790 -20.3790 -20.3706 -20.3706 -20.3689 -20.3689 -20.3654 -20.3654 -20.3628 -20.3628 -20.3565 -20.3565 -20.3531 -20.3531 -20.2009 -20.2009 -20.2006 -20.2006 -20.1777 -20.1777 -20.1777 -20.1777 -18.9418 -18.9418 -18.9414 -18.9414 -18.9381 -18.9381 -18.9381 -18.9381 -15.9658 -15.9658 -15.9656 -15.9656 -15.9617 -15.9617 -15.9617 -15.9617 -15.9570 -15.9570 -15.9570 -15.9570 -5.5465 -5.5465 -5.4869 -5.4869 1.5636 1.5636 1.9460 1.9460 2.7971 2.7971 3.0489 3.0489 3.7020 3.7020 3.9103 3.9103 5.2771 5.2771 5.7973 5.7973 6.6864 6.6864 6.8429 6.8429 7.5583 7.5583 7.7915 7.7915 7.9679 7.9679 8.1259 8.1259 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 ( 15611 PWs) bands (ev): -48.5031 -48.5031 -48.5026 -48.5026 -48.5006 -48.5006 -48.5001 -48.5001 -48.3137 -48.3137 -48.3137 -48.3137 -20.5573 -20.5573 -20.5545 -20.5545 -20.5466 -20.5466 -20.5433 -20.5433 -20.3876 -20.3876 -20.3858 -20.3858 -20.3828 -20.3828 -20.3792 -20.3792 -20.3707 -20.3707 -20.3681 -20.3681 -20.3636 -20.3636 -20.3611 -20.3611 -20.3552 -20.3552 -20.3531 -20.3531 -20.2009 -20.2009 -20.2007 -20.2007 -20.1770 -20.1770 -20.1769 -20.1769 -18.9414 -18.9414 -18.9411 -18.9411 -18.9393 -18.9393 -18.9392 -18.9392 -15.9654 -15.9654 -15.9652 -15.9652 -15.9622 -15.9622 -15.9622 -15.9622 -15.9572 -15.9572 -15.9571 -15.9571 -5.4621 -5.4621 -5.4232 -5.4232 1.4689 1.4689 1.5502 1.5502 2.5538 2.5538 2.8863 2.8863 3.4101 3.4101 3.7361 3.7361 5.1162 5.1162 5.5551 5.5551 6.5539 6.5539 6.7262 6.7262 7.6260 7.6260 7.8059 7.8059 8.0537 8.0537 8.6400 8.6401 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 ( 15598 PWs) bands (ev): -48.5029 -48.5029 -48.5026 -48.5026 -48.5006 -48.5006 -48.5003 -48.5003 -48.3137 -48.3137 -48.3137 -48.3137 -20.5562 -20.5562 -20.5544 -20.5544 -20.5468 -20.5468 -20.5447 -20.5447 -20.3905 -20.3905 -20.3861 -20.3861 -20.3818 -20.3818 -20.3773 -20.3773 -20.3721 -20.3721 -20.3687 -20.3687 -20.3630 -20.3630 -20.3602 -20.3602 -20.3554 -20.3554 -20.3520 -20.3520 -20.2010 -20.2010 -20.2006 -20.2006 -20.1768 -20.1768 -20.1763 -20.1763 -18.9411 -18.9411 -18.9410 -18.9410 -18.9402 -18.9402 -18.9394 -18.9394 -15.9652 -15.9652 -15.9650 -15.9650 -15.9626 -15.9626 -15.9622 -15.9622 -15.9574 -15.9574 -15.9571 -15.9571 -5.4156 -5.4156 -5.3935 -5.3935 1.4011 1.4011 1.4682 1.4682 2.4860 2.4860 2.7226 2.7226 3.1219 3.1219 3.4958 3.4958 5.3161 5.3161 5.7650 5.7650 6.4530 6.4530 6.8648 6.8648 7.1598 7.1598 7.5533 7.5533 8.3963 8.3963 8.6947 8.6947 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 4.2756 ev ! total energy = -893.76651029 Ry Harris-Foulkes estimate = -893.76651027 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -662.01762401 Ry hartree contribution = 352.20482855 Ry xc contribution = -153.33342706 Ry ewald contribution = -430.62026854 Ry smearing contrib. (-TS) = -0.00001922 Ry convergence has been achieved in 9 iterations Writing output data file Na3Bi.save init_run : 9.52s CPU 19.68s WALL ( 1 calls) electrons : 189.84s CPU 194.60s WALL ( 1 calls) Called by init_run: wfcinit : 5.10s CPU 6.00s WALL ( 1 calls) potinit : 0.58s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 158.67s CPU 161.34s WALL ( 10 calls) sum_band : 25.75s CPU 26.01s WALL ( 10 calls) v_of_rho : 0.53s CPU 1.35s WALL ( 10 calls) v_h : 0.02s CPU 0.03s WALL ( 10 calls) v_xc : 0.51s CPU 0.91s WALL ( 10 calls) newd : 4.91s CPU 5.13s WALL ( 10 calls) mix_rho : 0.41s CPU 1.22s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.36s WALL ( 357 calls) cegterg : 153.67s CPU 156.23s WALL ( 170 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.04s WALL ( 170 calls) addusdens : 2.38s CPU 2.42s WALL ( 10 calls) Called by *egterg: h_psi : 86.82s CPU 88.10s WALL ( 688 calls) s_psi : 6.89s CPU 6.98s WALL ( 688 calls) g_psi : 0.21s CPU 0.22s WALL ( 501 calls) cdiaghg : 31.93s CPU 31.90s WALL ( 654 calls) cegterg:over : 12.65s CPU 12.58s WALL ( 501 calls) cegterg:upda : 4.82s CPU 4.90s WALL ( 501 calls) cegterg:last : 2.94s CPU 2.97s WALL ( 170 calls) Called by h_psi: h_psi:vloc : 71.54s CPU 71.96s WALL ( 688 calls) h_psi:vnl : 14.83s CPU 15.64s WALL ( 688 calls) add_vuspsi : 5.89s CPU 6.13s WALL ( 688 calls) General routines calbec : 12.69s CPU 13.22s WALL ( 858 calls) fft : 0.92s CPU 1.89s WALL ( 304 calls) ffts : 0.07s CPU 0.15s WALL ( 80 calls) fftw : 81.18s CPU 81.35s WALL ( 194344 calls) interpolate : 0.22s CPU 0.30s WALL ( 80 calls) Parallel routines fft_scatter : 51.71s CPU 51.67s WALL ( 194728 calls) PWSCF : 3m31.09s CPU 4m10.98s WALL This run was terminated on: 14:51:24 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=