Program PWSCF v.5.1.1 starts on 1Aug2015 at 1:40:29 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 87 34 9 5033 1262 185 Max 88 35 10 5040 1279 192 Sum 4195 1663 475 241653 60985 9107 bravais-lattice index = 14 lattice parameter (alat) = 9.2597 a.u. unit-cell volume = 754.9211 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 9.259657 celldm(2)= 1.000000 celldm(3)= 1.097959 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 1.097959 ) 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 0.910781 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 PseudoPot. # 2 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee 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 F 7.00 18.99840 F( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops. (no inversion) found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3659864 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3659864 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3659864 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3659864 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3659864 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3659864 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3659864 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3659864 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1821561), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3643123), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1821561), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3643123), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1821561), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3643123), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1821561), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3643123), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1821561), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3643123), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1821561), wk = 0.1333333 k( 18) = ( 0.1666667 0.4811252 0.3643123), wk = 0.1333333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1821561), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3643123), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.1333333 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.1333333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 Dense grid: 241653 G-vectors FFT dimensions: ( 80, 80, 90) Smooth grid: 60985 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 332, 64) NL pseudopotentials 0.32 Mb ( 166, 126) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5035) G-vector shells 0.02 Mb ( 2265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 332, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.25 Mb ( 126, 2, 64) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 53.99954, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 63.8 secs per-process dynamical memory: 33.3 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 77.9 secs total energy = -381.49293754 Ry Harris-Foulkes estimate = -381.83954282 Ry estimated scf accuracy < 0.88906469 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 4.0 total cpu time spent up to now is 90.0 secs total energy = -381.66071546 Ry Harris-Foulkes estimate = -381.67290785 Ry estimated scf accuracy < 0.07192042 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 5.7 total cpu time spent up to now is 102.7 secs total energy = -381.67098821 Ry Harris-Foulkes estimate = -381.67177385 Ry estimated scf accuracy < 0.02050699 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 3.9 total cpu time spent up to now is 112.9 secs total energy = -381.67255426 Ry Harris-Foulkes estimate = -381.67226845 Ry estimated scf accuracy < 0.00020089 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.72E-07, avg # of iterations = 6.2 total cpu time spent up to now is 130.8 secs total energy = -381.67293604 Ry Harris-Foulkes estimate = -381.67276231 Ry estimated scf accuracy < 0.00005752 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.6 total cpu time spent up to now is 140.9 secs total energy = -381.67302171 Ry Harris-Foulkes estimate = -381.67294623 Ry estimated scf accuracy < 0.00001033 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.2 total cpu time spent up to now is 150.5 secs total energy = -381.67306310 Ry Harris-Foulkes estimate = -381.67302323 Ry estimated scf accuracy < 0.00000075 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.2 total cpu time spent up to now is 163.0 secs total energy = -381.67308175 Ry Harris-Foulkes estimate = -381.67306337 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 173.6 secs total energy = -381.67309097 Ry Harris-Foulkes estimate = -381.67308181 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 4.4 total cpu time spent up to now is 187.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7695 PWs) bands (ev): -98.0641 -98.0641 -98.0638 -98.0638 -98.0638 -98.0638 -23.1978 -23.1978 -22.5635 -22.5635 -22.5635 -22.5635 -22.3673 -22.3673 -22.3333 -22.3333 -22.3333 -22.3333 -6.8653 -6.8653 -6.8649 -6.8649 -5.7813 -5.7813 -5.7774 -5.7774 -5.6682 -5.6682 -5.6526 -5.6526 -3.9718 -3.9718 -3.9716 -3.9716 -3.9617 -3.9617 -3.9091 -3.9091 -2.9694 -2.9694 -2.9103 -2.9103 -2.8994 -2.8994 -2.7713 -2.7713 -2.7632 -2.7632 -2.4119 -2.4119 -2.3892 -2.3892 -2.2534 -2.2534 5.9467 5.9467 10.1878 10.1878 10.1893 10.1893 10.9799 10.9799 10.9830 10.9830 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 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 0.1822 ( 7677 PWs) bands (ev): -98.0641 -98.0641 -98.0639 -98.0639 -98.0638 -98.0638 -23.1623 -23.1623 -22.7349 -22.7349 -22.4274 -22.4274 -22.3646 -22.3646 -22.3397 -22.3397 -22.3294 -22.3294 -7.1802 -7.1800 -6.4939 -6.4929 -5.9183 -5.9046 -5.8600 -5.8500 -5.8191 -5.8188 -5.3416 -5.3291 -3.9881 -3.9792 -3.9156 -3.9142 -3.8596 -3.8542 -3.7745 -3.7564 -3.0789 -3.0779 -3.0576 -3.0484 -2.9946 -2.9896 -2.9646 -2.9642 -2.6026 -2.5826 -2.5468 -2.5411 -2.2507 -2.2439 -2.2360 -2.2293 6.2491 6.2492 9.2834 9.2841 10.7733 10.7753 11.1373 11.1399 11.2667 11.2695 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 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 0.3643 ( 7606 PWs) bands (ev): -98.0640 -98.0640 -98.0640 -98.0640 -98.0637 -98.0637 -23.0614 -23.0613 -22.9108 -22.9107 -22.3574 -22.3574 -22.3520 -22.3520 -22.3483 -22.3483 -22.3276 -22.3276 -7.3579 -7.3578 -6.1669 -6.1647 -6.0283 -6.0148 -5.9900 -5.9755 -5.9417 -5.9413 -5.0769 -5.0714 -3.8583 -3.8504 -3.7912 -3.7901 -3.7643 -3.7625 -3.4713 -3.4396 -3.3374 -3.3354 -3.3279 -3.3176 -3.1816 -3.1467 -3.1395 -3.1290 -2.6805 -2.6746 -2.4255 -2.4235 -2.2152 -2.2002 -2.1979 -2.1782 7.0613 7.0614 8.1611 8.1613 11.0651 11.0661 11.7274 11.7281 11.8694 12.3938 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 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 ( 7649 PWs) bands (ev): -98.0641 -98.0641 -98.0639 -98.0639 -98.0638 -98.0638 -23.1607 -23.1607 -22.6007 -22.6007 -22.5596 -22.5596 -22.3663 -22.3663 -22.3395 -22.3395 -22.3380 -22.3380 -6.9115 -6.9098 -6.7932 -6.7918 -5.8496 -5.8355 -5.7776 -5.7682 -5.6640 -5.6617 -5.4879 -5.4747 -4.1796 -4.1590 -3.9629 -3.9594 -3.9126 -3.9072 -3.6801 -3.6606 -3.1067 -3.1042 -3.0162 -3.0030 -2.9593 -2.9383 -2.7962 -2.7953 -2.7873 -2.7836 -2.3907 -2.3886 -2.3709 -2.3675 -2.3101 -2.3086 6.2779 6.2780 10.3154 10.3155 10.3974 10.3987 10.7289 10.7291 11.0638 11.0649 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 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 0.1822 ( 7657 PWs) bands (ev): -98.0641 -98.0641 -98.0639 -98.0639 -98.0638 -98.0638 -23.1279 -23.1279 -22.7353 -22.7353 -22.4602 -22.4602 -22.3609 -22.3609 -22.3455 -22.3455 -22.3348 -22.3348 -7.1248 -7.1246 -6.5206 -6.5195 -5.9944 -5.9807 -5.8365 -5.8225 -5.6770 -5.6668 -5.3300 -5.3194 -4.1497 -4.1313 -3.9047 -3.9019 -3.8291 -3.8242 -3.6067 -3.5849 -3.3113 -3.3015 -3.0455 -3.0347 -3.0131 -3.0001 -2.9366 -2.9251 -2.5873 -2.5753 -2.5612 -2.5409 -2.3381 -2.3280 -2.2378 -2.2197 6.5631 6.5631 9.4994 9.5002 10.7757 10.7780 11.0499 11.0505 11.2763 11.2774 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 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 0.3643 ( 7618 PWs) bands (ev): -98.0640 -98.0640 -98.0640 -98.0640 -98.0638 -98.0638 -23.0353 -23.0353 -22.8940 -22.8940 -22.4013 -22.4013 -22.3546 -22.3546 -22.3459 -22.3459 -22.3331 -22.3331 -7.2684 -7.2683 -6.2654 -6.2598 -6.1332 -6.1218 -5.8842 -5.8661 -5.7769 -5.7626 -5.1378 -5.1243 -4.0209 -4.0103 -3.8561 -3.8522 -3.7239 -3.7207 -3.5058 -3.4862 -3.4822 -3.4661 -3.2108 -3.1903 -3.1144 -3.0983 -2.9912 -2.9818 -2.6898 -2.6762 -2.4685 -2.4492 -2.2886 -2.2697 -2.2244 -2.2080 7.3383 7.3385 8.4040 8.4044 11.2420 11.2435 11.4363 11.4368 11.7789 11.7800 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 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 ( 7614 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -23.0629 -23.0629 -22.7015 -22.7015 -22.5512 -22.5511 -22.3642 -22.3641 -22.3492 -22.3492 -22.3479 -22.3479 -6.9882 -6.9868 -6.6501 -6.6484 -5.8815 -5.8686 -5.7895 -5.7772 -5.6414 -5.6378 -5.1924 -5.1827 -4.2631 -4.2440 -3.9932 -3.9829 -3.7488 -3.7367 -3.5145 -3.5111 -3.4366 -3.4271 -3.2234 -3.2045 -3.0490 -3.0227 -2.8011 -2.8006 -2.7890 -2.7826 -2.5965 -2.5852 -2.3795 -2.3659 -2.2188 -2.2173 7.1569 7.1570 9.5958 9.5958 10.7528 10.7551 10.9885 10.9915 11.4476 11.4499 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 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 0.1822 ( 7619 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -23.0400 -23.0399 -22.7515 -22.7515 -22.5283 -22.5283 -22.3575 -22.3575 -22.3546 -22.3546 -22.3452 -22.3452 -7.0229 -7.0219 -6.5508 -6.5492 -6.0083 -5.9963 -5.8308 -5.8150 -5.5263 -5.5254 -5.2335 -5.2306 -4.2673 -4.2513 -3.9781 -3.9694 -3.7087 -3.6989 -3.5592 -3.5456 -3.4972 -3.4837 -3.1273 -3.1012 -3.0375 -3.0056 -2.8984 -2.8874 -2.6661 -2.6659 -2.5924 -2.5804 -2.4284 -2.4155 -2.2305 -2.2212 7.4056 7.4058 9.7362 9.7364 10.1820 10.1830 11.1992 11.2011 11.5252 11.5296 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 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 0.3643 ( 7631 PWs) bands (ev): -98.0640 -98.0640 -98.0640 -98.0640 -98.0638 -98.0638 -22.9838 -22.9838 -22.8382 -22.8381 -22.5040 -22.5040 -22.3618 -22.3618 -22.3466 -22.3466 -22.3433 -22.3433 -7.0505 -7.0501 -6.4167 -6.4143 -6.1673 -6.1603 -5.7706 -5.7516 -5.5597 -5.5469 -5.2719 -5.2553 -4.2249 -4.2158 -4.0930 -4.0923 -3.6232 -3.6156 -3.5198 -3.5141 -3.4897 -3.4829 -3.1215 -3.0976 -3.0038 -2.9901 -2.9046 -2.8842 -2.6923 -2.6756 -2.5311 -2.5101 -2.4368 -2.4179 -2.2838 -2.2756 8.0971 8.0974 9.0724 9.0730 10.3518 10.3527 11.0657 11.0671 11.8055 11.8075 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 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 ( 7610 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -22.9799 -22.9799 -22.7870 -22.7870 -22.5466 -22.5466 -22.3630 -22.3630 -22.3532 -22.3532 -22.3531 -22.3531 -7.0209 -7.0209 -6.5821 -6.5821 -5.8758 -5.8758 -5.7997 -5.7997 -5.6050 -5.6050 -5.0337 -5.0337 -4.1633 -4.1633 -4.1376 -4.1376 -3.6329 -3.6329 -3.5155 -3.5155 -3.4486 -3.4486 -3.4197 -3.4197 -3.1050 -3.1050 -2.7877 -2.7877 -2.7636 -2.7636 -2.7072 -2.7072 -2.3812 -2.3812 -2.1783 -2.1783 8.2413 8.2413 8.4639 8.4639 10.8495 10.8495 11.2612 11.2612 11.6356 11.6357 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 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 0.1822 ( 7608 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -22.9729 -22.9729 -22.7839 -22.7839 -22.5610 -22.5610 -22.3595 -22.3595 -22.3560 -22.3560 -22.3502 -22.3502 -6.9781 -6.9766 -6.5608 -6.5574 -5.9735 -5.9672 -5.8499 -5.8387 -5.4814 -5.4765 -5.1597 -5.1496 -4.1998 -4.1937 -4.1814 -4.1792 -3.6851 -3.6621 -3.4830 -3.4818 -3.4698 -3.4675 -3.2864 -3.2661 -3.0120 -3.0052 -2.8078 -2.8001 -2.7914 -2.7905 -2.6506 -2.6408 -2.4018 -2.3988 -2.2321 -2.2295 8.4731 8.4736 8.6509 8.6511 10.6787 10.6825 11.0962 11.1007 11.5580 11.5635 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 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 0.3643 ( 7622 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -22.9609 -22.9609 -22.7787 -22.7787 -22.5835 -22.5835 -22.3660 -22.3660 -22.3492 -22.3492 -22.3461 -22.3461 -6.8927 -6.8914 -6.5267 -6.5245 -6.1561 -6.1529 -5.7233 -5.7092 -5.4274 -5.4150 -5.3863 -5.3841 -4.2763 -4.2737 -4.2270 -4.2256 -3.5794 -3.5710 -3.5513 -3.5492 -3.4092 -3.4079 -3.1099 -3.0960 -2.9707 -2.9705 -2.8712 -2.8666 -2.7005 -2.6982 -2.5503 -2.5449 -2.4808 -2.4779 -2.3217 -2.3194 9.1030 9.1042 9.1982 9.1988 10.0316 10.0342 10.1027 10.1040 11.8539 11.8555 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 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 ( 7627 PWs) bands (ev): -98.0641 -98.0641 -98.0639 -98.0639 -98.0638 -98.0638 -23.0923 -23.0923 -22.6684 -22.6683 -22.5570 -22.5570 -22.3647 -22.3647 -22.3485 -22.3485 -22.3431 -22.3431 -6.9842 -6.9825 -6.6574 -6.6553 -5.8699 -5.8664 -5.8453 -5.8301 -5.6081 -5.6050 -5.2737 -5.2619 -4.2464 -4.2262 -4.0000 -3.9877 -3.7599 -3.7573 -3.5613 -3.5423 -3.3783 -3.3782 -3.1369 -3.1208 -2.9969 -2.9730 -2.8991 -2.8882 -2.7168 -2.7127 -2.5641 -2.5468 -2.3462 -2.3448 -2.2670 -2.2587 6.8818 6.8819 10.1740 10.1767 10.2755 10.2778 10.9681 10.9693 11.0809 11.0819 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 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 0.1822 ( 7626 PWs) bands (ev): -98.0641 -98.0641 -98.0639 -98.0639 -98.0638 -98.0638 -23.0657 -23.0657 -22.7434 -22.7433 -22.5119 -22.5119 -22.3590 -22.3590 -22.3525 -22.3525 -22.3415 -22.3415 -7.0514 -7.0505 -6.5241 -6.5233 -6.0408 -6.0306 -5.8192 -5.8071 -5.5539 -5.5493 -5.2668 -5.2657 -4.2475 -4.2323 -3.9320 -3.9257 -3.7142 -3.7068 -3.6130 -3.6031 -3.4354 -3.4264 -3.0890 -3.0796 -3.0354 -3.0191 -2.9249 -2.9161 -2.6295 -2.6155 -2.5612 -2.5416 -2.4307 -2.4189 -2.2418 -2.2263 7.1405 7.1406 9.8601 9.8616 10.3699 10.3720 10.7638 10.7648 11.5682 11.5688 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 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 0.3643 ( 7618 PWs) bands (ev): -98.0640 -98.0640 -98.0640 -98.0640 -98.0638 -98.0638 -22.9961 -22.9961 -22.8572 -22.8572 -22.4732 -22.4732 -22.3602 -22.3602 -22.3468 -22.3467 -22.3409 -22.3409 -7.1112 -7.1110 -6.3471 -6.3448 -6.2073 -6.1984 -5.7780 -5.7594 -5.6241 -5.6081 -5.2349 -5.2179 -4.1763 -4.1684 -4.0106 -4.0076 -3.6493 -3.6447 -3.6037 -3.5982 -3.4238 -3.4196 -3.1184 -3.1023 -3.0646 -3.0468 -2.8927 -2.8809 -2.6927 -2.6733 -2.5181 -2.4956 -2.3916 -2.3738 -2.2837 -2.2684 7.8559 7.8562 8.8599 8.8604 10.8213 10.8232 11.1415 11.1427 11.8449 11.8472 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 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 ( 7625 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -22.9834 -22.9834 -22.7772 -22.7772 -22.5564 -22.5564 -22.3629 -22.3629 -22.3532 -22.3532 -22.3496 -22.3496 -7.0496 -7.0487 -6.4894 -6.4877 -5.9816 -5.9793 -5.7900 -5.7824 -5.6010 -5.5973 -5.0437 -5.0357 -4.1985 -4.1813 -4.0569 -4.0421 -3.6813 -3.6745 -3.5507 -3.5392 -3.4936 -3.4892 -3.2992 -3.2896 -3.0609 -3.0397 -2.9714 -2.9669 -2.7576 -2.7443 -2.6161 -2.6106 -2.3815 -2.3724 -2.2103 -2.2025 7.9071 7.9073 9.1334 9.1337 10.0632 10.0638 11.5906 11.5909 11.7357 11.7365 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 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 0.1822 ( 7621 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -22.9750 -22.9750 -22.7786 -22.7786 -22.5651 -22.5651 -22.3606 -22.3606 -22.3574 -22.3574 -22.3466 -22.3466 -6.9990 -6.9975 -6.4749 -6.4715 -6.0694 -6.0645 -5.8232 -5.8146 -5.5037 -5.4988 -5.1614 -5.1507 -4.2524 -4.2440 -4.0377 -4.0309 -3.7594 -3.7395 -3.5201 -3.5124 -3.4102 -3.4009 -3.2597 -3.2415 -3.0416 -3.0344 -2.9093 -2.8967 -2.7156 -2.7004 -2.6155 -2.6061 -2.4182 -2.4065 -2.2577 -2.2478 8.1310 8.1313 9.3135 9.3138 10.1524 10.1535 10.9440 10.9447 11.8487 11.8497 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 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 0.3643 ( 7618 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -22.9601 -22.9601 -22.7825 -22.7825 -22.5784 -22.5784 -22.3663 -22.3663 -22.3513 -22.3513 -22.3459 -22.3459 -6.8911 -6.8896 -6.4661 -6.4630 -6.2363 -6.2312 -5.7132 -5.6971 -5.4812 -5.4676 -5.3648 -5.3507 -4.2831 -4.2788 -4.1210 -4.1147 -3.7115 -3.7046 -3.4927 -3.4845 -3.3977 -3.3919 -3.1897 -3.1817 -2.9374 -2.9293 -2.8047 -2.8008 -2.6740 -2.6619 -2.5710 -2.5561 -2.5029 -2.4866 -2.3631 -2.3490 8.7592 8.7596 9.5840 9.5849 9.9511 9.9519 10.5401 10.5406 11.3057 11.3063 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 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 ( 7608 PWs) bands (ev): -98.0640 -98.0640 -98.0640 -98.0640 -98.0638 -98.0638 -22.8780 -22.8780 -22.8780 -22.8779 -22.5643 -22.5643 -22.3622 -22.3622 -22.3516 -22.3516 -22.3516 -22.3516 -7.0868 -7.0868 -6.2303 -6.2303 -6.2200 -6.2193 -5.6903 -5.6821 -5.6804 -5.6804 -4.9614 -4.9614 -4.1113 -4.0868 -4.0868 -4.0823 -3.7643 -3.7643 -3.5711 -3.5711 -3.3277 -3.3242 -3.3183 -3.3183 -3.2083 -3.2083 -2.9404 -2.9167 -2.9167 -2.9093 -2.4684 -2.4684 -2.4496 -2.4450 -2.2088 -2.2088 8.9075 8.9098 8.9111 8.9111 9.0529 9.0529 11.9204 11.9204 12.5374 12.5382 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 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 0.1822 ( 7638 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0638 -98.0638 -22.9255 -22.9255 -22.8080 -22.8080 -22.5855 -22.5855 -22.3615 -22.3614 -22.3600 -22.3600 -22.3461 -22.3460 -7.0021 -7.0008 -6.2949 -6.2869 -6.2311 -6.2287 -5.8055 -5.7991 -5.5283 -5.5231 -5.1234 -5.1111 -4.2430 -4.2351 -3.9804 -3.9618 -3.8565 -3.8244 -3.4405 -3.4139 -3.4096 -3.4012 -3.2906 -3.2903 -3.1223 -3.1194 -2.8673 -2.8452 -2.8229 -2.8203 -2.5356 -2.5134 -2.4548 -2.4374 -2.2743 -2.2724 9.0353 9.0378 9.1802 9.1820 9.2190 9.2198 11.4977 11.4980 11.7468 11.7474 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 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 0.3643 ( 7617 PWs) bands (ev): -98.0640 -98.0640 -98.0639 -98.0639 -98.0639 -98.0639 -22.9487 -22.9487 -22.7246 -22.7246 -22.6439 -22.6439 -22.3691 -22.3691 -22.3539 -22.3539 -22.3476 -22.3476 -6.7708 -6.7681 -6.4661 -6.4623 -6.3313 -6.3284 -5.6926 -5.6767 -5.4481 -5.4466 -5.4278 -5.4087 -4.3074 -4.3038 -3.9583 -3.9308 -3.9280 -3.8970 -3.3801 -3.3768 -3.3611 -3.3577 -3.3514 -3.3431 -2.8428 -2.8387 -2.7184 -2.6984 -2.6639 -2.6638 -2.5964 -2.5788 -2.5613 -2.5446 -2.4400 -2.4365 9.5524 9.5557 9.6774 9.6805 9.6859 9.6871 10.6145 10.6161 10.6865 10.6880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.2667 ev ! total energy = -381.67309981 Ry Harris-Foulkes estimate = -381.67309097 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -286.68821951 Ry hartree contribution = 154.28156727 Ry xc contribution = -75.17265730 Ry ewald contribution = -174.09379028 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BeF2.save init_run : 5.73s CPU 24.20s WALL ( 1 calls) electrons : 119.37s CPU 124.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 7.58s WALL ( 1 calls) potinit : 0.42s CPU 2.63s WALL ( 1 calls) Called by electrons: c_bands : 102.64s CPU 104.03s WALL ( 10 calls) sum_band : 13.52s CPU 14.19s WALL ( 10 calls) v_of_rho : 0.47s CPU 1.79s WALL ( 11 calls) v_h : 0.05s CPU 0.16s WALL ( 11 calls) v_xc : 0.41s CPU 1.09s WALL ( 11 calls) newd : 1.99s CPU 2.56s WALL ( 11 calls) mix_rho : 0.60s CPU 1.63s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 441 calls) cegterg : 100.72s CPU 101.87s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.45s WALL ( 210 calls) addusdens : 0.86s CPU 0.91s WALL ( 10 calls) Called by *egterg: h_psi : 58.46s CPU 60.15s WALL ( 1039 calls) s_psi : 3.13s CPU 3.32s WALL ( 1039 calls) g_psi : 0.11s CPU 0.15s WALL ( 808 calls) cdiaghg : 24.69s CPU 25.12s WALL ( 1018 calls) cegterg:over : 7.42s CPU 7.19s WALL ( 808 calls) cegterg:upda : 2.14s CPU 2.38s WALL ( 808 calls) cegterg:last : 1.16s CPU 1.23s WALL ( 227 calls) Called by h_psi: h_psi:vloc : 50.18s CPU 50.72s WALL ( 1039 calls) h_psi:vnl : 8.18s CPU 9.26s WALL ( 1039 calls) add_vuspsi : 2.50s CPU 2.97s WALL ( 1039 calls) General routines calbec : 7.50s CPU 7.97s WALL ( 1249 calls) fft : 1.06s CPU 2.39s WALL ( 325 calls) ffts : 0.05s CPU 0.15s WALL ( 84 calls) fftw : 53.97s CPU 54.61s WALL ( 184524 calls) interpolate : 0.18s CPU 0.30s WALL ( 84 calls) Parallel routines fft_scatter : 31.90s CPU 30.55s WALL ( 184933 calls) PWSCF : 2m11.47s CPU 3m26.39s WALL This run was terminated on: 1:43:52 1Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=