Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:41:53 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 235 87 24 19416 4382 660 Max 236 88 25 19423 4429 665 Sum 16957 6327 1789 1398159 317401 47741 bravais-lattice index = 14 lattice parameter (alat) = 16.1123 a.u. unit-cell volume = 3219.9511 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 16.112282 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Cl 7.00 35.45300 Cl( 1.00) Be 4.00 9.01220 Be( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 1398159 G-vectors FFT dimensions: ( 160, 160, 160) Smooth grid: 317401 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.23 Mb ( 1122, 130) NL pseudopotentials 4.21 Mb ( 561, 492) Each V/rho on FFT grid 1.17 Mb ( 76800) Each G-vector array 0.15 Mb ( 19421) G-vector shells 0.02 Mb ( 2821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.90 Mb ( 1122, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.95 Mb ( 492, 2, 130) Arrays for rho mixing 9.38 Mb ( 76800, 8) Initial potential from superposition of free atoms starting charge 107.99899, renormalised to 108.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 30.5 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 188.5 secs total energy = -425.49404732 Ry Harris-Foulkes estimate = -483.69353066 Ry estimated scf accuracy < 69.86335620 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 397.2 secs total energy = -367.09135757 Ry Harris-Foulkes estimate = -580.61560706 Ry estimated scf accuracy < 823.37452078 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 584.4 secs total energy = -464.99837246 Ry Harris-Foulkes estimate = -469.57617276 Ry estimated scf accuracy < 15.86672929 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 664.3 secs total energy = -466.95621383 Ry Harris-Foulkes estimate = -467.25208370 Ry estimated scf accuracy < 0.80322509 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 5.5 total cpu time spent up to now is 768.2 secs total energy = -467.03691432 Ry Harris-Foulkes estimate = -467.07442943 Ry estimated scf accuracy < 0.11099610 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 3.6 total cpu time spent up to now is 858.0 secs total energy = -467.04911427 Ry Harris-Foulkes estimate = -467.05820553 Ry estimated scf accuracy < 0.01773899 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 7.8 total cpu time spent up to now is 976.4 secs total energy = -467.01742853 Ry Harris-Foulkes estimate = -467.08978872 Ry estimated scf accuracy < 0.69068020 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 6.0 total cpu time spent up to now is 1076.7 secs total energy = -467.05675792 Ry Harris-Foulkes estimate = -467.05712257 Ry estimated scf accuracy < 0.00173825 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.61E-06, avg # of iterations = 6.8 total cpu time spent up to now is 1169.3 secs total energy = -467.05651178 Ry Harris-Foulkes estimate = -467.05734228 Ry estimated scf accuracy < 0.00493247 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.6 total cpu time spent up to now is 1247.1 secs total energy = -467.05693192 Ry Harris-Foulkes estimate = -467.05703741 Ry estimated scf accuracy < 0.00065159 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1321.0 secs total energy = -467.05697911 Ry Harris-Foulkes estimate = -467.05700251 Ry estimated scf accuracy < 0.00010872 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.2 total cpu time spent up to now is 1396.7 secs total energy = -467.05698810 Ry Harris-Foulkes estimate = -467.05699448 Ry estimated scf accuracy < 0.00003536 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1469.8 secs total energy = -467.05699122 Ry Harris-Foulkes estimate = -467.05699250 Ry estimated scf accuracy < 0.00000737 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1539.2 secs total energy = -467.05699179 Ry Harris-Foulkes estimate = -467.05699197 Ry estimated scf accuracy < 0.00000120 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1614.4 secs total energy = -467.05699188 Ry Harris-Foulkes estimate = -467.05699192 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.5 total cpu time spent up to now is 1702.7 secs total energy = -467.05699191 Ry Harris-Foulkes estimate = -467.05699192 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.7 total cpu time spent up to now is 1787.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39759 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608 -100.1607-100.1607-100.1607-100.1607 -29.1657 -29.1657 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2711 -24.2711 -23.9380 -23.9380 -23.9380 -23.9380 -23.9376 -23.9376 -19.6980 -19.6980 -19.6979 -19.6979 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2056 -19.2056 -19.1952 -19.1952 -19.1951 -19.1951 -14.6363 -14.6363 -14.2637 -14.2637 -14.2588 -14.2588 -14.2588 -14.2588 -5.3025 -5.3025 -5.3025 -5.3025 -5.2442 -5.2442 -4.3866 -4.3866 -4.3866 -4.3866 -4.2146 -4.2146 -4.2146 -4.2146 -4.1881 -4.1881 -3.9511 -3.9511 -3.9511 -3.9511 -3.8764 -3.8764 -3.5892 -3.5892 -3.5892 -3.5892 -2.9870 -2.9870 -2.9845 -2.9845 -2.9845 -2.9845 -1.8910 -1.8910 -0.8776 -0.8776 0.9061 0.9061 0.9061 0.9061 0.9067 0.9067 1.0081 1.0081 1.0082 1.0082 1.1670 1.1670 1.7452 1.7452 1.7485 1.7485 1.7485 1.7485 2.3757 2.3757 2.3757 2.3757 2.3779 2.3779 3.0587 3.0587 3.1823 3.1823 3.1823 3.1823 3.1889 3.1889 4.0640 4.0640 4.0640 4.0640 4.0684 4.0684 4.4006 4.4006 4.4009 4.4012 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 0.8497 0.8497 0.8496 0.8496 0.8273 0.8273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 39650 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2711 -24.2711 -23.9380 -23.9380 -23.9380 -23.9380 -23.9375 -23.9375 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2056 -19.2056 -19.1951 -19.1951 -19.1951 -19.1951 -14.6360 -14.6360 -14.2638 -14.2638 -14.2589 -14.2589 -14.2588 -14.2588 -5.3026 -5.3024 -5.3016 -5.3016 -5.2437 -5.2437 -4.3914 -4.3907 -4.3906 -4.3894 -4.2205 -4.2196 -4.2196 -4.2189 -4.1933 -4.1933 -3.9472 -3.9464 -3.9447 -3.9413 -3.8698 -3.8696 -3.5900 -3.5900 -3.5891 -3.5889 -2.9850 -2.9848 -2.9819 -2.9817 -2.9815 -2.9802 -1.8555 -1.8554 -0.7858 -0.7857 0.2205 0.2209 0.6347 0.6349 0.7436 0.7437 1.0963 1.0964 1.3917 1.3917 1.4967 1.4970 1.8257 1.8282 1.9711 1.9739 1.9741 1.9752 2.2836 2.2837 2.4136 2.4140 2.5420 2.5427 2.7494 2.7499 3.1254 3.1258 3.2524 3.2529 3.5848 3.5859 3.7578 3.7580 3.8466 3.8475 4.0372 4.0377 4.0421 4.0444 4.3391 4.3414 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 0.9998 0.9998 0.2586 0.2524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 39650 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1657 -29.1657 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2710 -24.2710 -23.9381 -23.9381 -23.9380 -23.9380 -23.9376 -23.9376 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2055 -19.2055 -19.1951 -19.1951 -19.1950 -19.1950 -14.6358 -14.6358 -14.2640 -14.2640 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.8590 0.8590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2652 0.1531 ( 39650 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2711 -24.2711 -23.9380 -23.9380 -23.9380 -23.9380 -23.9375 -23.9375 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2056 -19.2056 -19.1951 -19.1951 -19.1951 -19.1951 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-19.1951 -19.1951 -19.1950 -19.1950 -14.6358 -14.6358 -14.2639 -14.2639 -14.2590 -14.2590 -14.2589 -14.2589 -5.3023 -5.3021 -5.3010 -5.3009 -5.2432 -5.2432 -4.3954 -4.3948 -4.3940 -4.3936 -4.2250 -4.2247 -4.2242 -4.2239 -4.1983 -4.1982 -3.9422 -3.9408 -3.9373 -3.9355 -3.8632 -3.8631 -3.5906 -3.5904 -3.5892 -3.5891 -2.9824 -2.9823 -2.9791 -2.9788 -2.9775 -2.9768 -1.8228 -1.8227 -0.5827 -0.5825 -0.1481 -0.1480 0.1935 0.1938 1.0302 1.0303 1.0379 1.0383 1.2947 1.2951 1.8485 1.8496 1.9482 1.9488 2.0711 2.0721 2.1571 2.1588 2.2146 2.2150 2.5180 2.5196 2.5718 2.5719 2.7422 2.7438 3.1395 3.1400 3.3391 3.3400 3.4993 3.5006 3.6851 3.6861 3.8554 3.8596 3.9405 3.9461 4.0244 4.0280 4.2314 4.2320 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.8591 0.8591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5303 0.0000 ( 39629 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2710 -24.2710 -23.9380 -23.9380 -23.9380 -23.9380 -23.9376 -23.9376 -19.6981 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2055 -19.2055 -19.1951 -19.1951 -19.1950 -19.1950 -14.6358 -14.6358 -14.2639 -14.2639 -14.2590 -14.2590 -14.2589 -14.2589 -5.3023 -5.3021 -5.3010 -5.3009 -5.2432 -5.2432 -4.3954 -4.3948 -4.3940 -4.3936 -4.2250 -4.2247 -4.2242 -4.2239 -4.1983 -4.1982 -3.9422 -3.9408 -3.9373 -3.9355 -3.8632 -3.8631 -3.5906 -3.5904 -3.5892 -3.5891 -2.9824 -2.9823 -2.9791 -2.9788 -2.9775 -2.9768 -1.8228 -1.8227 -0.5827 -0.5825 -0.1481 -0.1480 0.1935 0.1938 1.0302 1.0303 1.0379 1.0383 1.2947 1.2951 1.8485 1.8496 1.9482 1.9488 2.0711 2.0721 2.1570 2.1588 2.2146 2.2150 2.5180 2.5196 2.5718 2.5719 2.7422 2.7438 3.1395 3.1400 3.3391 3.3400 3.4993 3.5006 3.6851 3.6861 3.8554 3.8596 3.9405 3.9461 4.0244 4.0280 4.2314 4.2320 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0884 0.1531 ( 39650 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2711 -24.2711 -23.9380 -23.9380 -23.9380 -23.9380 -23.9375 -23.9375 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2056 -19.2056 -19.1951 -19.1951 -19.1951 -19.1951 -14.6360 -14.6360 -14.2638 -14.2638 -14.2589 -14.2589 -14.2588 -14.2588 -5.3026 -5.3024 -5.3016 -5.3016 -5.2437 -5.2437 -4.3914 -4.3907 -4.3906 -4.3894 -4.2205 -4.2196 -4.2196 -4.2189 -4.1933 -4.1933 -3.9472 -3.9464 -3.9447 -3.9413 -3.8698 -3.8696 -3.5900 -3.5900 -3.5891 -3.5889 -2.9850 -2.9848 -2.9819 -2.9816 -2.9815 -2.9802 -1.8555 -1.8554 -0.7858 -0.7857 0.2205 0.2209 0.6347 0.6349 0.7436 0.7437 1.0963 1.0964 1.3917 1.3917 1.4967 1.4970 1.8257 1.8282 1.9711 1.9739 1.9741 1.9752 2.2836 2.2837 2.4135 2.4140 2.5420 2.5427 2.7494 2.7499 3.1254 3.1259 3.2524 3.2529 3.5848 3.5859 3.7578 3.7580 3.8466 3.8475 4.0372 4.0377 4.0421 4.0444 4.3391 4.3414 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 0.9998 0.9998 0.2586 0.2525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0884 0.4593 ( 39629 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2710 -24.2710 -23.9380 -23.9380 -23.9380 -23.9380 -23.9376 -23.9376 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2055 -19.2055 -19.1951 -19.1951 -19.1950 -19.1950 -14.6358 -14.6358 -14.2639 -14.2639 -14.2590 -14.2590 -14.2589 -14.2589 -5.3023 -5.3021 -5.3010 -5.3009 -5.2432 -5.2432 -4.3954 -4.3948 -4.3940 -4.3936 -4.2250 -4.2247 -4.2242 -4.2239 -4.1983 -4.1982 -3.9422 -3.9408 -3.9373 -3.9355 -3.8632 -3.8631 -3.5906 -3.5904 -3.5892 -3.5891 -2.9824 -2.9823 -2.9791 -2.9788 -2.9774 -2.9768 -1.8228 -1.8227 -0.5827 -0.5825 -0.1481 -0.1480 0.1935 0.1937 1.0302 1.0303 1.0379 1.0383 1.2947 1.2951 1.8485 1.8496 1.9482 1.9488 2.0710 2.0721 2.1571 2.1588 2.2146 2.2150 2.5180 2.5196 2.5718 2.5719 2.7422 2.7438 3.1395 3.1400 3.3391 3.3400 3.4993 3.5006 3.6851 3.6861 3.8554 3.8596 3.9405 3.9461 4.0244 4.0280 4.2314 4.2320 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3536 0.3062 ( 39629 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3536 0.6124 ( 39612 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1607-100.1607-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.3536-0.0000 ( 39607 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.2984 0.2984 0.0125 0.0125 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4419-0.1531 ( 39629 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2710 -24.2710 -23.9380 -23.9380 -23.9380 -23.9380 -23.9376 -23.9376 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2055 -19.2055 -19.1951 -19.1951 -19.1950 -19.1950 -14.6358 -14.6358 -14.2639 -14.2639 -14.2591 -14.2590 -14.2589 -14.2589 -5.3023 -5.3021 -5.3010 -5.3009 -5.2432 -5.2432 -4.3954 -4.3948 -4.3940 -4.3936 -4.2250 -4.2247 -4.2242 -4.2239 -4.1983 -4.1982 -3.9422 -3.9408 -3.9373 -3.9355 -3.8632 -3.8631 -3.5906 -3.5904 -3.5892 -3.5891 -2.9824 -2.9823 -2.9791 -2.9788 -2.9775 -2.9768 -1.8228 -1.8227 -0.5827 -0.5825 -0.1481 -0.1480 0.1935 0.1938 1.0302 1.0303 1.0379 1.0383 1.2947 1.2951 1.8485 1.8496 1.9482 1.9488 2.0711 2.0721 2.1570 2.1588 2.2146 2.2150 2.5180 2.5196 2.5718 2.5719 2.7422 2.7438 3.1395 3.1400 3.3391 3.3400 3.4993 3.5006 3.6851 3.6861 3.8554 3.8596 3.9405 3.9461 4.0244 4.0280 4.2314 4.2320 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4419-0.7655 ( 39660 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2709 -24.2709 -23.9381 -23.9381 -23.9380 -23.9380 -23.9376 -23.9376 -19.6981 -19.6981 -19.6981 -19.6981 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2055 -19.2055 -19.1950 -19.1950 -19.1950 -19.1950 -14.6356 -14.6356 -14.2640 -14.2640 -14.2591 -14.2591 -14.2590 -14.2590 -5.3016 -5.3016 -5.3008 -5.3006 -5.2427 -5.2427 -4.4018 -4.4004 -4.4003 -4.3996 -4.2263 -4.2260 -4.2257 -4.2254 -4.1998 -4.1997 -3.9367 -3.9339 -3.9322 -3.9313 -3.8576 -3.8575 -3.5923 -3.5919 -3.5912 -3.5910 -2.9795 -2.9794 -2.9765 -2.9757 -2.9753 -2.9748 -1.8135 -1.8135 -0.4407 -0.4407 -0.2594 -0.2592 0.4656 0.4659 0.5199 0.5207 0.8748 0.8756 1.0150 1.0151 1.9811 1.9834 2.1679 2.1685 2.1947 2.1952 2.2557 2.2561 2.3925 2.3937 2.6709 2.6719 2.6824 2.6831 2.8189 2.8189 2.9294 2.9307 3.3929 3.3988 3.5601 3.5616 3.6753 3.6787 3.8548 3.8552 3.9268 3.9296 4.1493 4.1497 4.2331 4.2352 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 0.6214 0.6004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1768 0.0000 ( 39650 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2711 -24.2711 -23.9380 -23.9380 -23.9380 -23.9380 -23.9375 -23.9375 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2056 -19.2056 -19.1951 -19.1951 -19.1951 -19.1951 -14.6360 -14.6360 -14.2638 -14.2638 -14.2589 -14.2589 -14.2588 -14.2588 -5.3026 -5.3024 -5.3016 -5.3016 -5.2437 -5.2437 -4.3914 -4.3907 -4.3906 -4.3894 -4.2205 -4.2196 -4.2196 -4.2189 -4.1933 -4.1933 -3.9472 -3.9464 -3.9447 -3.9413 -3.8698 -3.8696 -3.5900 -3.5900 -3.5891 -3.5889 -2.9850 -2.9847 -2.9819 -2.9816 -2.9815 -2.9802 -1.8555 -1.8554 -0.7858 -0.7857 0.2205 0.2209 0.6347 0.6349 0.7436 0.7437 1.0963 1.0964 1.3917 1.3917 1.4967 1.4970 1.8257 1.8282 1.9711 1.9739 1.9742 1.9753 2.2836 2.2836 2.4136 2.4140 2.5420 2.5428 2.7493 2.7499 3.1254 3.1258 3.2524 3.2529 3.5848 3.5859 3.7578 3.7580 3.8466 3.8475 4.0372 4.0377 4.0421 4.0444 4.3390 4.3414 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 0.9998 0.9998 0.2586 0.2524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1768 0.3062 ( 39607 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1607-100.1607-100.1607-100.1607 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2710 -24.2710 -23.9380 -23.9380 -23.9380 -23.9380 -23.9375 -23.9375 -19.6980 -19.6980 -19.6980 -19.6980 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2055 -19.2055 -19.1950 -19.1950 -19.1950 -19.1950 -14.6358 -14.6358 -14.2639 -14.2639 -14.2590 -14.2590 -14.2590 -14.2590 -5.3017 -5.3017 -5.3015 -5.3015 -5.2432 -5.2432 -4.3967 -4.3967 -4.3945 -4.3944 -4.2235 -4.2235 -4.2221 -4.2221 -4.1966 -4.1966 -3.9410 -3.9410 -3.9372 -3.9372 -3.8636 -3.8636 -3.5910 -3.5910 -3.5900 -3.5900 -2.9817 -2.9817 -2.9793 -2.9793 -2.9781 -2.9781 -1.8336 -1.8336 -0.6842 -0.6842 0.0617 0.0617 0.6176 0.6176 0.6184 0.6185 0.8544 0.8544 1.0697 1.0697 1.9645 1.9645 2.0643 2.0643 2.0672 2.0672 2.2882 2.2882 2.4109 2.4109 2.4587 2.4587 2.4605 2.4605 2.5429 2.5429 3.1335 3.1335 3.3029 3.3029 3.3096 3.3096 3.8480 3.8480 4.0955 4.0955 4.0963 4.0963 4.2499 4.2499 4.4270 4.4275 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 0.9997 0.9997 0.2984 0.2984 0.0125 0.0125 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1768-0.6124 ( 39660 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608 -100.1607-100.1607-100.1607-100.1607 -29.1656 -29.1656 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2709 -24.2709 -23.9381 -23.9381 -23.9380 -23.9380 -23.9376 -23.9376 -19.6981 -19.6981 -19.6981 -19.6981 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2055 -19.2055 -19.1950 -19.1950 -19.1950 -19.1950 -14.6356 -14.6356 -14.2640 -14.2640 -14.2591 -14.2591 -14.2590 -14.2590 -5.3016 -5.3016 -5.3008 -5.3006 -5.2427 -5.2427 -4.4018 -4.4004 -4.4003 -4.3996 -4.2263 -4.2260 -4.2257 -4.2254 -4.1998 -4.1997 -3.9367 -3.9339 -3.9322 -3.9312 -3.8576 -3.8575 -3.5923 -3.5918 -3.5912 -3.5910 -2.9795 -2.9794 -2.9765 -2.9757 -2.9752 -2.9748 -1.8135 -1.8135 -0.4407 -0.4407 -0.2594 -0.2592 0.4656 0.4659 0.5199 0.5207 0.8748 0.8756 1.0150 1.0151 1.9811 1.9834 2.1679 2.1685 2.1948 2.1952 2.2557 2.2561 2.3925 2.3937 2.6708 2.6719 2.6824 2.6831 2.8189 2.8190 2.9294 2.9307 3.3929 3.3988 3.5601 3.5616 3.6753 3.6787 3.8548 3.8553 3.9268 3.9296 4.2331 4.2352 4.4214 4.4215 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 0.6213 0.6003 0.0000 0.0000 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0.1935 0.1937 1.0302 1.0303 1.0379 1.0383 1.2947 1.2951 1.8485 1.8496 1.9482 1.9488 2.0711 2.0721 2.1571 2.1588 2.2146 2.2150 2.5180 2.5196 2.5718 2.5719 2.7422 2.7438 3.1395 3.1400 3.3391 3.3400 3.4993 3.5006 3.6851 3.6861 3.8554 3.8596 3.9405 3.9461 4.0244 4.0280 4.2314 4.2320 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 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-2.9765 -2.9757 -2.9752 -2.9748 -1.8135 -1.8135 -0.4407 -0.4407 -0.2594 -0.2592 0.4656 0.4659 0.5199 0.5207 0.8748 0.8756 1.0150 1.0151 1.9811 1.9834 2.1679 2.1685 2.1948 2.1952 2.2557 2.2561 2.3925 2.3937 2.6708 2.6719 2.6824 2.6831 2.8189 2.8189 2.9294 2.9307 3.3929 3.3988 3.5601 3.5616 3.6753 3.6787 3.8548 3.8552 3.9268 3.9296 4.1493 4.1497 4.2331 4.2352 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6214 0.6004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7071-1.2247 ( 39742 PWs) bands (ev): -100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608-100.1608 -100.1607-100.1607-100.1607-100.1607 -29.1657 -29.1657 -28.8921 -28.8921 -28.8921 -28.8921 -28.8884 -28.8884 -24.2709 -24.2709 -23.9381 -23.9381 -23.9381 -23.9381 -23.9376 -23.9376 -19.6982 -19.6982 -19.6982 -19.6982 -19.6161 -19.6161 -19.5986 -19.5986 -19.5986 -19.5986 -19.2054 -19.2054 -19.1950 -19.1950 -19.1949 -19.1949 -14.6354 -14.6354 -14.2641 -14.2641 -14.2592 -14.2592 -14.2591 -14.2591 -5.3007 -5.3007 -5.3007 -5.3007 -5.2423 -5.2423 -4.4064 -4.4064 -4.4064 -4.4064 -4.2272 -4.2272 -4.2272 -4.2272 -4.2013 -4.2013 -3.9282 -3.9282 -3.9281 -3.9281 -3.8519 -3.8519 -3.5934 -3.5934 -3.5934 -3.5934 -2.9761 -2.9761 -2.9731 -2.9731 -2.9731 -2.9731 -1.8060 -1.8060 -0.2513 -0.2513 -0.2513 -0.2513 0.4350 0.4350 0.4350 0.4350 0.4350 0.4350 0.9659 0.9659 2.0891 2.0891 2.2205 2.2205 2.2214 2.2214 2.2214 2.2214 2.6823 2.6823 2.6823 2.6823 2.6823 2.6823 3.1466 3.1466 3.3750 3.3750 3.4547 3.4547 3.4547 3.4547 3.4631 3.4631 3.8833 3.8833 3.8833 3.8833 3.8910 3.8910 4.2286 4.2287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.3992 ev ! total energy = -467.05699191 Ry Harris-Foulkes estimate = -467.05699192 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -964.82592834 Ry hartree contribution = 487.47961419 Ry xc contribution = -189.86482059 Ry ewald contribution = 200.15486635 Ry smearing contrib. (-TS) = -0.00072353 Ry convergence has been achieved in 17 iterations Writing output data file BeCl2.save init_run : 39.42s CPU 29.03s WALL ( 1 calls) electrons : 2304.56s CPU 1757.73s WALL ( 1 calls) Called by init_run: wfcinit : 35.81s CPU 26.62s WALL ( 1 calls) potinit : 0.71s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 1677.28s CPU 1431.61s WALL ( 17 calls) sum_band : 598.14s CPU 308.17s WALL ( 17 calls) v_of_rho : 3.88s CPU 2.09s WALL ( 18 calls) v_h : 0.45s CPU 0.26s WALL ( 18 calls) v_xc : 3.42s CPU 1.82s WALL ( 18 calls) newd : 21.75s CPU 13.46s WALL ( 18 calls) mix_rho : 2.27s CPU 1.22s WALL ( 17 calls) Called by c_bands: init_us_2 : 4.88s CPU 2.56s WALL ( 840 calls) cegterg : 1617.64s CPU 1400.82s WALL ( 408 calls) Called by sum_band: sum_band:bec : 20.06s CPU 10.17s WALL ( 408 calls) addusdens : 14.92s CPU 9.93s WALL ( 17 calls) Called by *egterg: h_psi : 1288.74s CPU 1069.73s WALL ( 2245 calls) s_psi : 34.56s CPU 34.45s WALL ( 2245 calls) g_psi : 0.72s CPU 0.80s WALL ( 1813 calls) cdiaghg : 214.15s CPU 214.59s WALL ( 2221 calls) cegterg:over : 40.41s CPU 40.30s WALL ( 1813 calls) cegterg:upda : 30.71s CPU 30.61s WALL ( 1813 calls) cegterg:last : 14.22s CPU 14.25s WALL ( 481 calls) cdiaghg:chol : 6.28s CPU 6.32s WALL ( 2221 calls) cdiaghg:inve : 4.85s CPU 4.94s WALL ( 2221 calls) cdiaghg:para : 16.09s CPU 16.17s WALL ( 4442 calls) Called by h_psi: h_psi:vloc : 1209.19s CPU 990.60s WALL ( 2245 calls) h_psi:vnl : 76.98s CPU 77.05s WALL ( 2245 calls) add_vuspsi : 36.00s CPU 36.05s WALL ( 2245 calls) General routines calbec : 77.72s CPU 59.65s WALL ( 2653 calls) fft : 10.14s CPU 5.42s WALL ( 542 calls) ffts : 1.59s CPU 0.83s WALL ( 140 calls) fftw : 1472.78s CPU 1078.60s WALL ( 765352 calls) interpolate : 3.90s CPU 2.06s WALL ( 140 calls) Parallel routines fft_scatter : 1060.73s CPU 860.86s WALL ( 766034 calls) PWSCF : 39m53.07s CPU 30m44.37s WALL This run was terminated on: 21:12:38 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=