Program PWSCF v.5.4.0 starts on 20Mar2017 at 20: 4:37 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 band group 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 141 57 15 9078 2299 323 Max 142 58 16 9085 2332 326 Sum 10217 4119 1113 653907 166879 23311 bravais-lattice index = 14 lattice parameter (alat) = 17.2656 a.u. unit-cell volume = 3962.0859 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 170.00 number of Kohn-Sham states= 204 kinetic-energy cutoff = 46.0000 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)= 17.265610 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Bi 15.00 208.98040 Bi( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0740741 k( 3) = ( 0.0000000 0.3535534 0.2041241), wk = 0.1481481 k( 4) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0740741 k( 5) = ( 0.3333333 0.1178511 0.2041241), wk = 0.1481481 k( 6) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0740741 k( 7) = ( 0.3333333 0.4714045 0.4082483), wk = 0.1481481 k( 8) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.2357023 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 653907 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 166879 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.87 Mb ( 600, 204) NL pseudopotentials 2.22 Mb ( 300, 484) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 9081) G-vector shells 0.01 Mb ( 1625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.47 Mb ( 600, 816) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 3.01 Mb ( 484, 2, 204) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 169.85854, renormalised to 170.00000 Starting wfc are 188 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 9.3 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 8.5 total cpu time spent up to now is 59.7 secs total energy = -1432.07063087 Ry Harris-Foulkes estimate = -1432.07936223 Ry estimated scf accuracy < 0.10052456 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 2.0 total cpu time spent up to now is 74.6 secs total energy = -1432.07949539 Ry Harris-Foulkes estimate = -1432.07725705 Ry estimated scf accuracy < 0.00623337 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.67E-06, avg # of iterations = 9.8 total cpu time spent up to now is 104.0 secs total energy = -1432.08062599 Ry Harris-Foulkes estimate = -1432.08041953 Ry estimated scf accuracy < 0.00026110 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 3.1 total cpu time spent up to now is 122.2 secs total energy = -1432.08067389 Ry Harris-Foulkes estimate = -1432.08067539 Ry estimated scf accuracy < 0.00002532 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.1 total cpu time spent up to now is 141.5 secs total energy = -1432.08067864 Ry Harris-Foulkes estimate = -1432.08068213 Ry estimated scf accuracy < 0.00002263 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 159.0 secs total energy = -1432.08068090 Ry Harris-Foulkes estimate = -1432.08068121 Ry estimated scf accuracy < 0.00000119 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 2.8 total cpu time spent up to now is 175.7 secs total energy = -1432.08068101 Ry Harris-Foulkes estimate = -1432.08068114 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 192.0 secs total energy = -1432.08068108 Ry Harris-Foulkes estimate = -1432.08068111 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 207.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20929 PWs) bands (ev): -19.6728 -19.6728 -19.6535 -19.6535 -19.6190 -19.6190 -19.6190 -19.6190 -19.6189 -19.6189 -19.6111 -19.6111 -19.6111 -19.6111 -19.6111 -19.6111 -14.6156 -14.6156 -14.6156 -14.6156 -14.6148 -14.6148 -14.6148 -14.6148 -14.6146 -14.6146 -14.6123 -14.6123 -14.6107 -14.6107 -14.6106 -14.6106 -14.6104 -14.6104 -14.6098 -14.6098 -14.6098 -14.6098 -14.6085 -14.6085 -11.6490 -11.6490 -11.6489 -11.6489 -11.6469 -11.6469 -11.6469 -11.6469 -11.6469 -11.6469 -11.6431 -11.6431 -11.6370 -11.6370 -11.6370 -11.6370 -11.6355 -11.6355 -11.6347 -11.6347 -11.6346 -11.6346 -11.6346 -11.6346 -11.6310 -11.6310 -11.6286 -11.6286 -11.6280 -11.6280 -11.6279 -11.6279 -11.6278 -11.6278 -11.6278 -11.6278 -6.3654 -6.3654 -6.3653 -6.3653 -6.3557 -6.3557 -6.3557 -6.3557 -6.3518 -6.3518 -6.3458 -6.3458 -6.2691 -6.2691 -6.1696 -6.1696 -4.6094 -4.6094 -4.6094 -4.6094 -4.5152 -4.5152 -4.5152 -4.5152 -4.4111 -4.4111 -4.3995 -4.3995 -4.3415 -4.3415 -4.3415 -4.3415 -4.2616 -4.2616 -4.2616 -4.2616 -4.1837 -4.1837 -4.1837 -4.1837 -4.1557 -4.1557 -4.1064 -4.1064 -4.1064 -4.1064 -4.0804 -4.0804 -1.3989 -1.3989 -0.9092 -0.9092 -0.9091 -0.9091 -0.9059 -0.9059 -0.8605 -0.8605 -0.8604 -0.8604 5.7449 5.7449 5.7449 5.7449 6.0816 6.0816 6.2871 6.2871 6.2872 6.2872 6.7464 6.7464 7.0552 7.0552 7.0990 7.0990 7.0990 7.0990 7.1071 7.1071 7.4639 7.4639 7.6064 7.6064 7.6077 7.6077 7.6077 7.6077 7.8818 7.8818 7.8818 7.8818 9.0855 9.0855 9.0855 9.0855 9.2471 9.2471 9.2471 9.2471 9.5519 9.5519 9.6866 9.6866 9.7200 9.7200 9.7200 9.7200 10.4002 10.4002 10.4002 10.4002 10.5580 10.5580 10.8993 10.8993 10.8993 10.8993 10.9706 10.9706 11.3528 11.3528 11.3528 11.3529 11.5371 11.5372 11.5801 11.5801 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 20890 PWs) bands (ev): -19.6634 -19.6634 -19.6511 -19.6511 -19.6353 -19.6353 -19.6324 -19.6324 -19.6172 -19.6172 -19.6132 -19.6132 -19.6020 -19.6020 -19.6018 -19.6018 -14.6155 -14.6155 -14.6153 -14.6152 -14.6149 -14.6148 -14.6147 -14.6147 -14.6144 -14.6144 -14.6132 -14.6132 -14.6107 -14.6107 -14.6106 -14.6105 -14.6103 -14.6101 -14.6100 -14.6096 -14.6095 -14.6095 -14.6088 -14.6088 -11.6492 -11.6487 -11.6481 -11.6474 -11.6473 -11.6473 -11.6472 -11.6466 -11.6466 -11.6465 -11.6445 -11.6445 -11.6379 -11.6376 -11.6367 -11.6358 -11.6355 -11.6353 -11.6350 -11.6349 -11.6344 -11.6344 -11.6342 -11.6341 -11.6303 -11.6302 -11.6290 -11.6286 -11.6285 -11.6284 -11.6283 -11.6280 -11.6280 -11.6278 -11.6277 -11.6276 -6.3811 -6.3783 -6.3772 -6.3745 -6.3563 -6.3545 -6.3529 -6.3519 -6.3287 -6.3169 -6.3114 -6.3072 -6.2742 -6.2713 -6.2097 -6.2085 -4.5877 -4.5786 -4.5672 -4.5539 -4.5040 -4.5029 -4.4855 -4.4809 -4.4419 -4.4150 -4.4111 -4.3978 -4.3872 -4.3669 -4.3318 -4.3253 -4.2996 -4.2947 -4.2889 -4.2508 -4.2233 -4.2142 -4.1921 -4.1917 -4.1459 -4.1398 -4.1343 -4.1289 -4.1179 -4.1107 -4.0913 -4.0879 -1.1907 -1.1872 -1.0094 -1.0033 -0.9808 -0.9775 -0.9227 -0.9154 -0.8809 -0.8676 -0.8296 -0.8146 5.7352 5.7928 5.8685 5.9366 5.9634 5.9870 6.1838 6.1998 6.3011 6.3676 6.5669 6.5813 6.9023 6.9730 7.0545 7.1247 7.1859 7.2037 7.2768 7.2810 7.3820 7.4954 7.5427 7.5529 7.5876 7.6794 7.7834 7.8258 7.8438 7.8980 8.0637 8.0673 8.1685 8.1809 8.4552 8.4567 9.5206 9.5328 9.6090 9.6213 9.7144 9.7264 9.8531 9.9194 10.0701 10.0900 10.1771 10.1902 10.2912 10.3061 10.4507 10.4687 10.4916 10.5556 10.5878 10.6765 10.6886 10.7184 11.0428 11.1127 11.1951 11.2135 11.2870 11.3297 11.3798 11.4086 11.4420 11.4582 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9772 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 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 0.0000 0.0000 k = 0.0000 0.3536 0.2041 ( 20890 PWs) bands (ev): -19.6634 -19.6634 -19.6511 -19.6511 -19.6353 -19.6353 -19.6324 -19.6324 -19.6172 -19.6171 -19.6132 -19.6132 -19.6020 -19.6020 -19.6018 -19.6018 -14.6155 -14.6155 -14.6153 -14.6153 -14.6149 -14.6148 -14.6147 -14.6147 -14.6145 -14.6144 -14.6132 -14.6132 -14.6107 -14.6107 -14.6106 -14.6106 -14.6103 -14.6101 -14.6099 -14.6096 -14.6095 -14.6095 -14.6088 -14.6088 -11.6492 -11.6487 -11.6481 -11.6474 -11.6473 -11.6473 -11.6472 -11.6466 -11.6466 -11.6465 -11.6445 -11.6445 -11.6379 -11.6376 -11.6367 -11.6359 -11.6354 -11.6353 -11.6350 -11.6349 -11.6344 -11.6344 -11.6342 -11.6341 -11.6303 -11.6302 -11.6290 -11.6287 -11.6285 -11.6284 -11.6283 -11.6280 -11.6280 -11.6278 -11.6277 -11.6276 -6.3811 -6.3783 -6.3772 -6.3745 -6.3562 -6.3545 -6.3529 -6.3519 -6.3287 -6.3169 -6.3114 -6.3073 -6.2742 -6.2713 -6.2097 -6.2085 -4.5877 -4.5785 -4.5672 -4.5539 -4.5040 -4.5029 -4.4855 -4.4809 -4.4419 -4.4150 -4.4111 -4.3978 -4.3872 -4.3669 -4.3318 -4.3253 -4.2996 -4.2947 -4.2889 -4.2508 -4.2233 -4.2142 -4.1921 -4.1917 -4.1459 -4.1398 -4.1343 -4.1289 -4.1179 -4.1107 -4.0913 -4.0879 -1.1907 -1.1872 -1.0094 -1.0033 -0.9808 -0.9775 -0.9227 -0.9154 -0.8809 -0.8676 -0.8296 -0.8146 5.7352 5.7928 5.8685 5.9366 5.9634 5.9870 6.1838 6.1998 6.3011 6.3676 6.5669 6.5813 6.9023 6.9730 7.0545 7.1247 7.1859 7.2037 7.2768 7.2810 7.3820 7.4954 7.5427 7.5529 7.5876 7.6794 7.7834 7.8258 7.8438 7.8980 8.0637 8.0673 8.1685 8.1809 8.4552 8.4567 9.5206 9.5328 9.6090 9.6213 9.7144 9.7263 9.8531 9.9194 10.0701 10.0900 10.1771 10.1902 10.2912 10.3061 10.4507 10.4687 10.4916 10.5556 10.5878 10.6765 10.6886 10.7183 11.0428 11.1127 11.1951 11.2135 11.2870 11.3297 11.3798 11.4086 11.4420 11.4582 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9772 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 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 0.0000 0.0000 k = 0.0000 0.3536 0.6124 ( 20859 PWs) bands (ev): -19.6510 -19.6510 -19.6510 -19.6510 -19.6459 -19.6459 -19.6393 -19.6393 -19.6151 -19.6151 -19.6151 -19.6151 -19.5996 -19.5996 -19.5995 -19.5995 -14.6155 -14.6154 -14.6152 -14.6152 -14.6148 -14.6148 -14.6143 -14.6143 -14.6142 -14.6142 -14.6141 -14.6141 -14.6108 -14.6106 -14.6105 -14.6105 -14.6100 -14.6100 -14.6097 -14.6096 -14.6093 -14.6093 -14.6091 -14.6091 -11.6488 -11.6488 -11.6477 -11.6476 -11.6476 -11.6467 -11.6465 -11.6465 -11.6461 -11.6461 -11.6461 -11.6457 -11.6378 -11.6378 -11.6366 -11.6359 -11.6358 -11.6356 -11.6347 -11.6347 -11.6342 -11.6342 -11.6342 -11.6338 -11.6294 -11.6293 -11.6292 -11.6291 -11.6290 -11.6290 -11.6283 -11.6283 -11.6279 -11.6278 -11.6278 -11.6274 -6.3839 -6.3839 -6.3790 -6.3790 -6.3582 -6.3521 -6.3521 -6.3509 -6.3078 -6.3078 -6.2741 -6.2741 -6.2688 -6.2637 -6.2590 -6.2590 -4.5750 -4.5544 -4.5329 -4.5329 -4.4814 -4.4814 -4.4683 -4.4612 -4.4392 -4.4392 -4.4123 -4.4123 -4.4076 -4.3866 -4.3502 -4.3502 -4.2996 -4.2996 -4.2828 -4.2598 -4.2584 -4.2584 -4.2071 -4.2071 -4.1312 -4.1312 -4.1276 -4.1211 -4.1101 -4.1101 -4.1019 -4.0976 -1.0335 -1.0298 -1.0298 -1.0141 -0.9721 -0.9721 -0.9433 -0.9433 -0.9408 -0.9341 -0.8580 -0.8580 5.8500 5.8500 5.9759 5.9900 5.9900 5.9974 6.0645 6.0645 6.2796 6.3353 6.3556 6.3556 7.0306 7.0306 7.1646 7.2300 7.2472 7.2472 7.3038 7.3038 7.4193 7.4681 7.4681 7.6277 7.6277 7.6282 7.8023 7.8054 7.8054 7.8402 7.9760 7.9760 8.0780 8.2236 8.2236 8.3961 9.5532 9.5532 9.7018 9.7018 9.7534 9.8090 9.8188 9.8188 10.0113 10.0381 10.0381 10.1137 10.5230 10.5532 10.5632 10.5632 10.6622 10.6622 10.7301 10.7301 10.7508 10.7587 10.7587 10.7931 11.2151 11.2365 11.2365 11.2838 11.5114 11.5114 11.6628 11.6733 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6506 0.6506 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 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 0.0000 k = 0.3333 0.1179 0.2041 ( 20890 PWs) bands (ev): -19.6634 -19.6634 -19.6511 -19.6511 -19.6353 -19.6353 -19.6324 -19.6324 -19.6172 -19.6171 -19.6132 -19.6132 -19.6020 -19.6020 -19.6018 -19.6018 -14.6155 -14.6155 -14.6153 -14.6153 -14.6149 -14.6148 -14.6147 -14.6147 -14.6145 -14.6144 -14.6132 -14.6132 -14.6107 -14.6107 -14.6106 -14.6106 -14.6103 -14.6101 -14.6099 -14.6096 -14.6095 -14.6095 -14.6088 -14.6088 -11.6492 -11.6487 -11.6481 -11.6474 -11.6473 -11.6473 -11.6472 -11.6466 -11.6466 -11.6465 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9.7264 9.8531 9.9194 10.0701 10.0900 10.1771 10.1902 10.2912 10.3061 10.4507 10.4687 10.4916 10.5556 10.5878 10.6765 10.6886 10.7183 11.0428 11.1127 11.1951 11.2135 11.2870 11.3297 11.3798 11.4086 11.4421 11.4583 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9772 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 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 0.0000 0.0000 k = 0.3333 0.1179 0.6124 ( 20859 PWs) bands (ev): -19.6510 -19.6510 -19.6510 -19.6510 -19.6459 -19.6459 -19.6393 -19.6393 -19.6151 -19.6151 -19.6151 -19.6151 -19.5996 -19.5996 -19.5995 -19.5995 -14.6155 -14.6154 -14.6152 -14.6152 -14.6148 -14.6148 -14.6143 -14.6143 -14.6142 -14.6142 -14.6141 -14.6141 -14.6108 -14.6106 -14.6105 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7.2472 7.2472 7.3038 7.3038 7.4193 7.4681 7.4681 7.6277 7.6277 7.6282 7.8023 7.8054 7.8054 7.8402 7.9760 7.9760 8.0780 8.2236 8.2236 8.3961 9.5532 9.5532 9.7018 9.7018 9.7534 9.8090 9.8188 9.8188 10.0113 10.0381 10.0381 10.1137 10.5230 10.5532 10.5632 10.5632 10.6622 10.6622 10.7301 10.7301 10.7508 10.7587 10.7587 10.7931 11.2151 11.2365 11.2365 11.2838 11.5114 11.5114 11.6627 11.6734 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6506 0.6506 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 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 0.0000 k = 0.3333 0.4714 0.4082 ( 20859 PWs) bands (ev): -19.6510 -19.6510 -19.6510 -19.6510 -19.6459 -19.6459 -19.6393 -19.6393 -19.6151 -19.6151 -19.6151 -19.6151 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-0.9721 -0.9433 -0.9433 -0.9408 -0.9341 -0.8580 -0.8580 5.8500 5.8500 5.9759 5.9900 5.9900 5.9974 6.0645 6.0645 6.2796 6.3353 6.3556 6.3556 7.0306 7.0306 7.1646 7.2300 7.2472 7.2472 7.3038 7.3038 7.4193 7.4681 7.4681 7.6277 7.6277 7.6282 7.8023 7.8054 7.8054 7.8402 7.9760 7.9760 8.0780 8.2236 8.2236 8.3961 9.5532 9.5532 9.7018 9.7018 9.7534 9.8090 9.8188 9.8188 10.0113 10.0381 10.0381 10.1137 10.5230 10.5532 10.5632 10.5632 10.6622 10.6622 10.7301 10.7301 10.7508 10.7587 10.7587 10.7931 11.2151 11.2365 11.2365 11.2838 11.5114 11.5114 11.6727 11.6734 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6506 0.6506 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 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 0.0000 k = 0.3333 0.4714-0.0000 ( 20850 PWs) bands (ev): -19.6551 -19.6551 -19.6468 -19.6468 -19.6358 -19.6358 -19.6358 -19.6358 -19.6299 -19.6299 -19.6245 -19.6245 -19.5944 -19.5944 -19.5944 -19.5944 -14.6153 -14.6153 -14.6151 -14.6151 -14.6147 -14.6147 -14.6147 -14.6147 -14.6144 -14.6144 -14.6137 -14.6137 -14.6105 -14.6105 -14.6105 -14.6105 -14.6101 -14.6101 -14.6099 -14.6099 -14.6095 -14.6095 -14.6090 -14.6090 -11.6492 -11.6492 -11.6481 -11.6481 -11.6469 -11.6469 -11.6466 -11.6466 -11.6463 -11.6463 -11.6452 -11.6452 -11.6377 -11.6377 -11.6363 -11.6363 -11.6353 -11.6353 -11.6348 -11.6348 -11.6343 -11.6343 -11.6341 -11.6341 -11.6296 -11.6296 -11.6288 -11.6288 -11.6285 -11.6285 -11.6283 -11.6283 -11.6282 -11.6282 -11.6278 -11.6278 -6.3921 -6.3921 -6.3897 -6.3897 -6.3374 -6.3374 -6.3177 -6.3177 -6.3138 -6.3138 -6.3009 -6.3009 -6.2839 -6.2839 -6.2410 -6.2410 -4.5484 -4.5484 -4.5408 -4.5408 -4.4969 -4.4969 -4.4608 -4.4608 -4.4344 -4.4344 -4.4167 -4.4167 -4.4001 -4.4001 -4.3417 -4.3417 -4.3148 -4.3148 -4.2681 -4.2681 -4.2365 -4.2364 -4.1952 -4.1952 -4.1389 -4.1389 -4.1281 -4.1281 -4.1142 -4.1142 -4.1010 -4.1010 -1.0773 -1.0773 -0.9857 -0.9857 -0.9817 -0.9817 -0.9483 -0.9483 -0.9430 -0.9430 -0.8544 -0.8544 5.8674 5.8674 5.9751 5.9751 6.0449 6.0449 6.1846 6.1846 6.2525 6.2525 6.3926 6.3926 6.9512 6.9512 7.1459 7.1459 7.2205 7.2205 7.3479 7.3479 7.4431 7.4431 7.4817 7.4817 7.6827 7.6827 7.7965 7.7965 7.9070 7.9070 8.1057 8.1057 8.1470 8.1470 8.3712 8.3712 9.5188 9.5188 9.5288 9.5288 9.5808 9.5808 9.6244 9.6244 9.7827 9.7827 9.9088 9.9088 10.5219 10.5219 10.8625 10.8625 10.9013 10.9013 10.9861 10.9861 11.0791 11.0791 11.1021 11.1021 11.1667 11.1667 11.2061 11.2061 11.2608 11.2608 11.5347 11.5352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9981 0.9981 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 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 0.0000 0.0000 k = 0.3333-0.2357-0.0000 ( 20890 PWs) bands (ev): -19.6634 -19.6634 -19.6511 -19.6511 -19.6353 -19.6353 -19.6324 -19.6324 -19.6172 -19.6171 -19.6132 -19.6132 -19.6020 -19.6020 -19.6018 -19.6018 -14.6155 -14.6155 -14.6153 -14.6152 -14.6149 -14.6148 -14.6147 -14.6147 -14.6144 -14.6144 -14.6132 -14.6132 -14.6107 -14.6107 -14.6106 -14.6105 -14.6103 -14.6101 -14.6100 -14.6096 -14.6095 -14.6095 -14.6088 -14.6088 -11.6492 -11.6487 -11.6481 -11.6474 -11.6473 -11.6473 -11.6472 -11.6466 -11.6466 -11.6465 -11.6445 -11.6445 -11.6379 -11.6376 -11.6367 -11.6358 -11.6355 -11.6353 -11.6350 -11.6349 -11.6344 -11.6344 -11.6342 -11.6341 -11.6303 -11.6302 -11.6290 -11.6286 -11.6285 -11.6284 -11.6283 -11.6280 -11.6280 -11.6278 -11.6277 -11.6276 -6.3811 -6.3783 -6.3772 -6.3745 -6.3562 -6.3545 -6.3528 -6.3519 -6.3287 -6.3169 -6.3114 -6.3073 -6.2742 -6.2713 -6.2097 -6.2085 -4.5877 -4.5785 -4.5672 -4.5539 -4.5040 -4.5029 -4.4855 -4.4809 -4.4419 -4.4150 -4.4111 -4.3978 -4.3872 -4.3669 -4.3318 -4.3253 -4.2996 -4.2947 -4.2889 -4.2508 -4.2233 -4.2142 -4.1921 -4.1917 -4.1459 -4.1398 -4.1343 -4.1289 -4.1179 -4.1107 -4.0913 -4.0879 -1.1907 -1.1872 -1.0094 -1.0033 -0.9808 -0.9775 -0.9227 -0.9154 -0.8809 -0.8676 -0.8296 -0.8146 5.7352 5.7928 5.8685 5.9366 5.9634 5.9870 6.1838 6.1998 6.3011 6.3676 6.5669 6.5813 6.9023 6.9730 7.0545 7.1247 7.1859 7.2037 7.2768 7.2810 7.3820 7.4954 7.5427 7.5529 7.5876 7.6794 7.7834 7.8258 7.8438 7.8980 8.0637 8.0673 8.1685 8.1809 8.4552 8.4567 9.5206 9.5328 9.6090 9.6213 9.7144 9.7263 9.8531 9.9194 10.0701 10.0900 10.1771 10.1902 10.2912 10.3061 10.4507 10.4687 10.4916 10.5556 10.5878 10.6765 10.6886 10.7183 11.0428 11.1127 11.1951 11.2135 11.2870 11.3297 11.3798 11.4086 11.4420 11.4582 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9772 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 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 0.0000 0.0000 k = 0.3333-0.2357 0.4082 ( 20850 PWs) bands (ev): -19.6551 -19.6551 -19.6468 -19.6468 -19.6358 -19.6358 -19.6358 -19.6358 -19.6299 -19.6299 -19.6245 -19.6245 -19.5944 -19.5944 -19.5944 -19.5944 -14.6153 -14.6153 -14.6151 -14.6151 -14.6147 -14.6147 -14.6147 -14.6146 -14.6145 -14.6144 -14.6137 -14.6137 -14.6105 -14.6105 -14.6105 -14.6105 -14.6101 -14.6100 -14.6100 -14.6099 -14.6095 -14.6095 -14.6090 -14.6090 -11.6492 -11.6492 -11.6481 -11.6481 -11.6469 -11.6469 -11.6466 -11.6466 -11.6464 -11.6463 -11.6452 -11.6452 -11.6377 -11.6377 -11.6364 -11.6364 -11.6353 -11.6352 -11.6348 -11.6348 -11.6343 -11.6343 -11.6341 -11.6341 -11.6296 -11.6296 -11.6288 -11.6288 -11.6285 -11.6285 -11.6283 -11.6283 -11.6282 -11.6282 -11.6278 -11.6278 -6.3921 -6.3921 -6.3897 -6.3897 -6.3374 -6.3374 -6.3177 -6.3177 -6.3138 -6.3138 -6.3009 -6.3009 -6.2839 -6.2839 -6.2410 -6.2410 -4.5484 -4.5484 -4.5408 -4.5408 -4.4969 -4.4969 -4.4608 -4.4608 -4.4344 -4.4344 -4.4167 -4.4167 -4.4001 -4.4001 -4.3417 -4.3417 -4.3148 -4.3148 -4.2681 -4.2681 -4.2365 -4.2364 -4.1952 -4.1952 -4.1389 -4.1389 -4.1281 -4.1281 -4.1142 -4.1142 -4.1010 -4.1010 -1.0773 -1.0773 -0.9857 -0.9857 -0.9817 -0.9817 -0.9483 -0.9483 -0.9430 -0.9430 -0.8544 -0.8544 5.8674 5.8674 5.9751 5.9751 6.0448 6.0449 6.1846 6.1846 6.2525 6.2526 6.3926 6.3926 6.9512 6.9512 7.1459 7.1459 7.2205 7.2205 7.3479 7.3479 7.4431 7.4431 7.4817 7.4817 7.6827 7.6827 7.7965 7.7965 7.9070 7.9070 8.1057 8.1057 8.1470 8.1470 8.3712 8.3712 9.5188 9.5188 9.5288 9.5288 9.5808 9.5808 9.6244 9.6244 9.7827 9.7827 9.9088 9.9088 10.5219 10.5219 10.8625 10.8625 10.9013 10.9013 10.9861 10.9861 11.0791 11.0791 11.1021 11.1021 11.1667 11.1667 11.2061 11.2061 11.2608 11.2608 11.5350 11.5353 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9981 0.9981 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 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 0.0000 0.0000 the Fermi energy is 8.2320 ev ! total energy = -1432.08068109 Ry Harris-Foulkes estimate = -1432.08068109 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -464.26048750 Ry hartree contribution = 308.47090369 Ry xc contribution = -356.26636694 Ry ewald contribution = -920.02426814 Ry smearing contrib. (-TS) = -0.00046220 Ry convergence has been achieved in 9 iterations Writing output data file Ba4Bi3.save init_run : 10.48s CPU 6.77s WALL ( 1 calls) electrons : 276.00s CPU 198.68s WALL ( 1 calls) Called by init_run: wfcinit : 8.12s CPU 5.11s WALL ( 1 calls) potinit : 0.24s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 207.65s CPU 161.16s WALL ( 10 calls) sum_band : 57.44s CPU 30.51s WALL ( 10 calls) v_of_rho : 0.62s CPU 0.32s WALL ( 10 calls) v_h : 0.06s CPU 0.03s WALL ( 10 calls) v_xc : 0.56s CPU 0.29s WALL ( 10 calls) newd : 10.25s CPU 6.61s WALL ( 10 calls) mix_rho : 0.38s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.32s WALL ( 210 calls) cegterg : 198.68s CPU 156.53s WALL ( 100 calls) Called by sum_band: sum_band:bec : 6.06s CPU 3.11s WALL ( 100 calls) addusdens : 6.35s CPU 4.22s WALL ( 10 calls) Called by *egterg: h_psi : 140.42s CPU 96.66s WALL ( 538 calls) s_psi : 10.12s CPU 10.11s WALL ( 538 calls) g_psi : 0.09s CPU 0.12s WALL ( 428 calls) cdiaghg : 36.47s CPU 36.59s WALL ( 518 calls) cegterg:over : 6.37s CPU 6.40s WALL ( 428 calls) cegterg:upda : 5.32s CPU 5.29s WALL ( 428 calls) cegterg:last : 2.02s CPU 2.00s WALL ( 100 calls) cdiaghg:chol : 1.90s CPU 1.89s WALL ( 518 calls) cdiaghg:inve : 1.54s CPU 1.53s WALL ( 518 calls) cdiaghg:para : 2.96s CPU 3.10s WALL ( 1036 calls) Called by h_psi: h_psi:vloc : 122.78s CPU 79.33s WALL ( 538 calls) h_psi:vnl : 17.26s CPU 17.04s WALL ( 538 calls) add_vuspsi : 8.74s CPU 8.75s WALL ( 538 calls) General routines calbec : 16.48s CPU 12.30s WALL ( 638 calls) fft : 1.66s CPU 0.92s WALL ( 304 calls) ffts : 0.20s CPU 0.11s WALL ( 80 calls) fftw : 145.86s CPU 89.48s WALL ( 253016 calls) interpolate : 0.59s CPU 0.32s WALL ( 80 calls) Parallel routines fft_scatter : 69.04s CPU 49.26s WALL ( 253400 calls) PWSCF : 4m56.38s CPU 3m37.95s WALL This run was terminated on: 20: 8:14 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=