Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:21:51 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 117 43 12 10139 2285 338 Max 118 44 13 10148 2312 345 Sum 4243 1573 439 365235 82795 12287 bravais-lattice index = 14 lattice parameter (alat) = 8.3961 a.u. unit-cell volume = 841.0219 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 8.396053 celldm(2)= 1.000000 celldm(3)= 1.640783 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 1.640783 ) 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 0.609465 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Mo 14.00 95.94000 Mo( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2031550), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2031550), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2031550), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2031550), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2031550), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2031550), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2031550), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2031550), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2031550), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2031550), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 365235 G-vectors FFT dimensions: ( 80, 80, 135) Smooth grid: 82795 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 604, 106) NL pseudopotentials 1.14 Mb ( 302, 248) Each V/rho on FFT grid 0.39 Mb ( 25600) Each G-vector array 0.08 Mb ( 10148) G-vector shells 0.04 Mb ( 4681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.91 Mb ( 604, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.80 Mb ( 248, 2, 106) Arrays for rho mixing 3.12 Mb ( 25600, 8) Initial potential from superposition of free atoms starting charge 87.99517, renormalised to 88.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.1 secs total energy = -793.81671747 Ry Harris-Foulkes estimate = -794.23307490 Ry estimated scf accuracy < 0.54328829 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 3.9 total cpu time spent up to now is 32.3 secs total energy = -793.74276335 Ry Harris-Foulkes estimate = -794.44592985 Ry estimated scf accuracy < 1.80515321 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 3.2 total cpu time spent up to now is 41.5 secs total energy = -794.09170379 Ry Harris-Foulkes estimate = -794.09762243 Ry estimated scf accuracy < 0.01700556 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 4.5 total cpu time spent up to now is 51.6 secs total energy = -794.09677889 Ry Harris-Foulkes estimate = -794.09748493 Ry estimated scf accuracy < 0.00175015 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 3.9 total cpu time spent up to now is 60.5 secs total energy = -794.09692956 Ry Harris-Foulkes estimate = -794.09718870 Ry estimated scf accuracy < 0.00059659 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 4.5 total cpu time spent up to now is 69.4 secs total energy = -794.09695179 Ry Harris-Foulkes estimate = -794.09733578 Ry estimated scf accuracy < 0.00222998 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 2.6 total cpu time spent up to now is 76.9 secs total energy = -794.09713607 Ry Harris-Foulkes estimate = -794.09713694 Ry estimated scf accuracy < 0.00000200 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 5.1 total cpu time spent up to now is 88.8 secs total energy = -794.09713885 Ry Harris-Foulkes estimate = -794.09713917 Ry estimated scf accuracy < 0.00000095 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.2 total cpu time spent up to now is 96.6 secs total energy = -794.09713896 Ry Harris-Foulkes estimate = -794.09713899 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 2.9 total cpu time spent up to now is 104.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10287 PWs) bands (ev): -84.5379 -84.5379 -84.5340 -84.5340 -84.5245 -84.5245 -84.5206 -84.5206 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -46.2431 -46.2431 -46.2120 -46.2120 -46.0347 -46.0347 -46.0031 -46.0031 -22.1744 -22.1744 -22.1246 -22.1246 -21.8274 -21.8274 -21.7348 -21.7348 -19.8240 -19.8240 -19.7844 -19.7844 -19.6664 -19.6664 -19.4576 -19.4576 -19.4497 -19.4497 -19.2713 -19.2713 -19.1364 -19.1364 -19.0975 -19.0975 5.4220 5.4220 7.7520 7.7520 7.9010 7.9010 10.3078 10.3078 10.3194 10.3194 10.4823 10.4823 10.8819 10.8819 10.8988 10.8988 11.1382 11.1382 11.3333 11.3333 11.4048 11.4048 11.7203 11.7203 11.8604 11.8604 11.8606 11.8606 12.7664 12.7664 12.7679 12.7679 13.1053 13.1053 13.1892 13.1892 13.7135 13.7135 13.9142 13.9142 15.1752 15.1752 15.2571 15.2571 15.6297 15.6297 16.7199 16.7199 16.7508 16.7508 17.7598 17.7598 17.8943 17.8943 17.9001 17.9001 20.0679 20.0680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2032 ( 10294 PWs) bands (ev): -84.5371 -84.5371 -84.5352 -84.5352 -84.5233 -84.5233 -84.5214 -84.5214 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -84.5114 -46.2361 -46.2361 -46.2207 -46.2207 -46.0259 -46.0259 -46.0102 -46.0102 -22.1638 -22.1638 -22.1393 -22.1393 -21.8020 -21.8020 -21.7561 -21.7561 -19.8145 -19.8145 -19.7947 -19.7947 -19.6345 -19.6345 -19.5535 -19.5535 -19.3614 -19.3614 -19.2956 -19.2956 -19.1263 -19.1263 -19.1068 -19.1068 5.7277 5.7277 6.5787 6.5787 9.2749 9.2749 10.4266 10.4266 10.4470 10.4470 10.4885 10.4885 10.7310 10.7310 10.7494 10.7494 11.3943 11.3943 11.4750 11.4750 11.4996 11.4996 11.5615 11.5615 11.8137 11.8137 11.8381 11.8381 12.6910 12.6910 12.6971 12.6971 12.7249 12.7249 12.7668 12.7668 12.7972 12.7972 13.0091 13.0091 15.8658 15.8658 15.9211 15.9211 16.5579 16.5579 16.5674 16.5674 17.1244 17.1244 17.9321 17.9321 18.3022 18.3022 18.3276 18.3276 19.6044 19.6044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 10325 PWs) bands (ev): -84.5376 -84.5376 -84.5340 -84.5340 -84.5237 -84.5237 -84.5203 -84.5203 -84.5122 -84.5122 -84.5120 -84.5120 -84.5114 -84.5114 -84.5114 -84.5114 -46.2310 -46.2310 -46.1998 -46.1998 -46.0472 -46.0472 -46.0156 -46.0156 -22.1575 -22.1575 -22.1064 -22.1064 -21.8522 -21.8522 -21.7639 -21.7639 -19.8025 -19.8025 -19.7752 -19.7752 -19.6706 -19.6706 -19.4721 -19.4721 -19.4305 -19.4305 -19.2634 -19.2634 -19.1451 -19.1451 -19.1101 -19.1101 5.6977 5.6977 7.7745 7.7745 8.2052 8.2052 9.4465 9.4465 10.3375 10.3375 10.4635 10.4635 10.7884 10.7884 10.9943 10.9943 11.1153 11.1153 11.3700 11.3700 11.4024 11.4024 11.6077 11.6077 12.1586 12.1586 12.2230 12.2230 12.9208 12.9208 13.0248 13.0248 13.0598 13.0598 13.1306 13.1306 14.1121 14.1121 14.1992 14.1992 14.3620 14.3620 14.7921 14.7921 15.9767 15.9767 16.8287 16.8287 16.9296 16.9296 17.3152 17.3152 17.3259 17.3259 17.5035 17.5035 19.2502 19.2502 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 0.9985 0.9985 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2032 ( 10332 PWs) bands (ev): -84.5369 -84.5369 -84.5351 -84.5351 -84.5227 -84.5227 -84.5210 -84.5210 -84.5122 -84.5122 -84.5121 -84.5121 -84.5114 -84.5114 -84.5114 -84.5114 -46.2241 -46.2241 -46.2087 -46.2087 -46.0382 -46.0382 -46.0225 -46.0225 -22.1469 -22.1469 -22.1218 -22.1218 -21.8276 -21.8276 -21.7839 -21.7839 -19.7977 -19.7977 -19.7839 -19.7839 -19.6354 -19.6354 -19.5524 -19.5524 -19.3574 -19.3574 -19.2899 -19.2899 -19.1353 -19.1353 -19.1178 -19.1178 5.9930 5.9930 6.8026 6.8026 9.2843 9.2843 9.6467 9.6467 10.1979 10.1979 10.5119 10.5119 10.6313 10.6313 10.8894 10.8894 11.2553 11.2553 11.5040 11.5040 11.5810 11.5810 11.8147 11.8147 11.9878 11.9878 12.0343 12.0343 12.6410 12.6410 12.7400 12.7400 12.8306 12.8306 12.8664 12.8664 13.0690 13.0690 13.3982 13.3982 15.5262 15.5262 15.6343 15.6343 16.4961 16.4961 16.5260 16.5260 17.2102 17.2102 17.6649 17.6649 17.7349 17.7349 17.9784 17.9784 18.4963 18.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10351 PWs) bands (ev): -84.5371 -84.5371 -84.5340 -84.5340 -84.5218 -84.5218 -84.5194 -84.5194 -84.5142 -84.5142 -84.5135 -84.5135 -84.5114 -84.5114 -84.5114 -84.5114 -46.1995 -46.1995 -46.1682 -46.1682 -46.0792 -46.0792 -46.0476 -46.0476 -22.1126 -22.1126 -22.0572 -22.0572 -21.9132 -21.9132 -21.8339 -21.8339 -19.7876 -19.7876 -19.7317 -19.7317 -19.6638 -19.6638 -19.5096 -19.5096 -19.3854 -19.3854 -19.2569 -19.2569 -19.1695 -19.1695 -19.1306 -19.1306 6.4555 6.4555 7.8746 7.8746 8.5832 8.5832 8.9553 8.9553 9.4074 9.4074 10.3805 10.3805 10.6311 10.6311 10.7125 10.7125 11.4286 11.4286 11.5831 11.5831 11.7088 11.7088 11.8939 11.8939 12.6093 12.6093 12.8467 12.8467 13.0426 13.0426 13.0549 13.0549 13.0783 13.0783 13.3251 13.3251 13.4418 13.4418 13.9076 13.9076 14.4017 14.4017 14.9626 14.9626 15.9340 15.9340 16.0197 16.0197 16.7792 16.7792 16.8427 16.8427 17.0156 17.0156 17.0520 17.0520 18.0548 18.0549 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2032 ( 10347 PWs) bands (ev): -84.5364 -84.5364 -84.5349 -84.5349 -84.5210 -84.5210 -84.5198 -84.5198 -84.5140 -84.5140 -84.5137 -84.5137 -84.5114 -84.5114 -84.5114 -84.5114 -46.1931 -46.1931 -46.1778 -46.1778 -46.0696 -46.0696 -46.0542 -46.0542 -22.1018 -22.1018 -22.0752 -22.0752 -21.8892 -21.8892 -21.8506 -21.8506 -19.7798 -19.7798 -19.7552 -19.7552 -19.6220 -19.6220 -19.5513 -19.5513 -19.3474 -19.3474 -19.2872 -19.2872 -19.1555 -19.1555 -19.1371 -19.1371 6.7099 6.7099 7.3531 7.3531 8.7504 8.7504 9.2164 9.2164 9.5691 9.5691 10.3025 10.3025 10.6307 10.6307 10.9528 10.9528 11.1979 11.1979 11.4291 11.4291 11.7690 11.7690 12.2330 12.2330 12.2732 12.2732 12.3753 12.3753 12.5772 12.5772 12.8391 12.8391 12.9960 12.9960 13.2267 13.2267 13.4739 13.4739 13.9616 13.9616 15.0792 15.0792 15.4608 15.4608 15.9902 15.9902 16.2763 16.2763 16.5005 16.5005 16.6186 16.6186 16.7875 16.7875 17.4849 17.4849 17.6661 17.6661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10356 PWs) bands (ev): -84.5368 -84.5368 -84.5340 -84.5340 -84.5202 -84.5202 -84.5187 -84.5187 -84.5158 -84.5158 -84.5144 -84.5144 -84.5114 -84.5114 -84.5114 -84.5114 -46.1743 -46.1743 -46.1429 -46.1429 -46.1048 -46.1048 -46.0732 -46.0732 -22.0754 -22.0754 -22.0142 -22.0142 -21.9605 -21.9605 -21.8848 -21.8848 -19.7899 -19.7899 -19.6974 -19.6974 -19.6554 -19.6554 -19.5308 -19.5308 -19.3629 -19.3629 -19.2543 -19.2543 -19.1925 -19.1925 -19.1352 -19.1352 7.3145 7.3145 7.7417 7.7417 7.9969 7.9969 8.9435 8.9435 9.4653 9.4653 10.4020 10.4020 10.5056 10.5056 10.5904 10.5904 11.4662 11.4662 11.7386 11.7386 11.9440 11.9440 12.2779 12.2779 12.6113 12.6113 12.9268 12.9268 12.9692 12.9692 13.0348 13.0348 13.0821 13.0821 13.1679 13.1679 13.6917 13.6917 13.7184 13.7184 14.2827 14.2827 14.9670 14.9670 15.5129 15.5129 15.6436 15.6436 16.4834 16.4834 16.8201 16.8201 16.9357 16.9357 17.1807 17.1807 17.2743 17.2743 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 0.5872 0.5872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2032 ( 10366 PWs) bands (ev): -84.5362 -84.5362 -84.5348 -84.5348 -84.5196 -84.5196 -84.5189 -84.5189 -84.5155 -84.5155 -84.5148 -84.5148 -84.5114 -84.5114 -84.5114 -84.5114 -46.1685 -46.1685 -46.1540 -46.1540 -46.0937 -46.0937 -46.0790 -46.0790 -22.0651 -22.0651 -22.0379 -22.0379 -21.9331 -21.9331 -21.8987 -21.8987 -19.7774 -19.7774 -19.7396 -19.7396 -19.6059 -19.6059 -19.5511 -19.5511 -19.3423 -19.3423 -19.2908 -19.2908 -19.1684 -19.1684 -19.1434 -19.1434 7.4460 7.4460 7.7709 7.7709 8.0592 8.0592 8.7330 8.7330 9.6993 9.6993 9.9287 9.9287 10.6873 10.6873 11.1378 11.1378 11.3439 11.3439 11.5509 11.5509 11.9753 11.9753 12.0254 12.0254 12.1140 12.1140 12.3638 12.3638 12.5916 12.5916 13.0511 13.0511 13.5272 13.5272 13.5517 13.5517 13.6451 13.6451 13.8334 13.8334 14.6849 14.6849 15.1524 15.1524 15.7715 15.7715 15.8818 15.8818 16.4053 16.4053 16.4869 16.4869 16.6719 16.6719 17.0525 17.0525 17.3559 17.3559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10354 PWs) bands (ev): -84.5372 -84.5372 -84.5340 -84.5340 -84.5223 -84.5223 -84.5196 -84.5196 -84.5136 -84.5136 -84.5131 -84.5131 -84.5114 -84.5114 -84.5114 -84.5114 -46.2088 -46.2088 -46.1775 -46.1775 -46.0698 -46.0698 -46.0382 -46.0382 -22.1261 -22.1261 -22.0722 -22.0722 -21.8955 -21.8955 -21.8140 -21.8140 -19.7937 -19.7937 -19.7484 -19.7484 -19.6562 -19.6562 -19.4941 -19.4941 -19.4018 -19.4018 -19.2685 -19.2685 -19.1578 -19.1578 -19.1233 -19.1233 6.2139 6.2139 7.8500 7.8500 8.7344 8.7344 8.8173 8.8173 9.7583 9.7583 10.3045 10.3045 10.5828 10.5828 10.6705 10.6705 11.5038 11.5038 11.5994 11.5994 11.6213 11.6213 11.9049 11.9049 12.4419 12.4419 12.6083 12.6083 12.9315 12.9315 13.0577 13.0577 13.1199 13.1199 13.2193 13.2193 13.5759 13.5759 14.2741 14.2741 14.5893 14.5893 14.6594 14.6594 16.0997 16.0997 16.3691 16.3691 16.6067 16.6067 16.9053 16.9053 16.9303 16.9303 17.1924 17.1924 18.1765 18.1765 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 0.7278 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2032 ( 10362 PWs) bands (ev): -84.5365 -84.5365 -84.5349 -84.5349 -84.5215 -84.5215 -84.5202 -84.5202 -84.5135 -84.5135 -84.5132 -84.5132 -84.5114 -84.5114 -84.5114 -84.5114 -46.2021 -46.2021 -46.1868 -46.1868 -46.0605 -46.0605 -46.0450 -46.0450 -22.1153 -22.1153 -22.0891 -22.0891 -21.8717 -21.8717 -21.8316 -21.8316 -19.7973 -19.7973 -19.7495 -19.7495 -19.6279 -19.6279 -19.5422 -19.5422 -19.3576 -19.3576 -19.2897 -19.2897 -19.1576 -19.1576 -19.1223 -19.1223 6.4837 6.4837 7.1904 7.1904 9.0401 9.0401 9.3413 9.3413 9.6406 9.6406 10.1620 10.1620 10.7862 10.7862 10.9256 10.9256 11.2277 11.2277 11.3682 11.3682 11.7524 11.7524 12.1187 12.1187 12.2821 12.2821 12.3469 12.3469 12.5383 12.5383 12.6610 12.6610 12.9209 12.9209 13.0628 13.0628 13.5493 13.5493 14.0489 14.0489 15.2040 15.2040 15.4372 15.4372 16.0934 16.0934 16.3146 16.3146 16.4834 16.4834 16.8164 16.8164 17.0371 17.0371 17.5193 17.5193 17.7926 17.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10367 PWs) bands (ev): -84.5368 -84.5368 -84.5340 -84.5340 -84.5202 -84.5202 -84.5187 -84.5187 -84.5158 -84.5158 -84.5144 -84.5144 -84.5114 -84.5114 -84.5114 -84.5114 -46.1743 -46.1743 -46.1429 -46.1429 -46.1048 -46.1048 -46.0733 -46.0733 -22.0757 -22.0757 -22.0166 -22.0166 -21.9581 -21.9581 -21.8844 -21.8844 -19.8078 -19.8078 -19.7111 -19.7111 -19.6170 -19.6170 -19.4986 -19.4986 -19.3902 -19.3902 -19.2968 -19.2968 -19.1777 -19.1777 -19.1193 -19.1193 7.0673 7.0673 8.0027 8.0027 8.1819 8.1819 8.9833 8.9833 9.3540 9.3540 10.0233 10.0233 10.2835 10.2835 10.7419 10.7419 11.7644 11.7644 11.9225 11.9225 12.2089 12.2089 12.2678 12.2678 12.5977 12.5977 12.7833 12.7833 12.9161 12.9161 12.9291 12.9291 13.1488 13.1488 13.2883 13.2883 13.3663 13.3663 13.7540 13.7540 14.4326 14.4326 14.8087 14.8087 15.6487 15.6487 15.7001 15.7001 16.0240 16.0240 16.7349 16.7349 17.0233 17.0233 17.2763 17.2763 17.3178 17.3178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2032 ( 10360 PWs) bands (ev): -84.5362 -84.5362 -84.5348 -84.5348 -84.5196 -84.5196 -84.5189 -84.5189 -84.5155 -84.5155 -84.5148 -84.5148 -84.5114 -84.5114 -84.5114 -84.5114 -46.1685 -46.1685 -46.1540 -46.1540 -46.0937 -46.0937 -46.0790 -46.0790 -22.0661 -22.0661 -22.0381 -22.0381 -21.9330 -21.9330 -21.8973 -21.8973 -19.8089 -19.8089 -19.7155 -19.7155 -19.6052 -19.6052 -19.5058 -19.5058 -19.3815 -19.3815 -19.3038 -19.3038 -19.1840 -19.1840 -19.1144 -19.1144 7.2620 7.2620 7.7150 7.7150 8.4100 8.4100 8.9144 8.9144 9.6424 9.6424 9.8953 9.8953 10.1719 10.1719 10.9089 10.9089 11.3586 11.3586 11.7728 11.7728 12.0278 12.0278 12.1532 12.1532 12.4301 12.4301 12.5369 12.5369 12.8164 12.8164 13.1258 13.1258 13.2124 13.2124 13.4493 13.4493 13.5414 13.5414 14.1112 14.1112 14.6746 14.6746 14.9048 14.9048 15.4255 15.4255 15.8008 15.8008 16.0711 16.0711 16.4566 16.4566 16.5095 16.5095 16.8071 16.8071 17.8059 17.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10374 PWs) bands (ev): -84.5367 -84.5367 -84.5340 -84.5340 -84.5181 -84.5181 -84.5181 -84.5181 -84.5178 -84.5178 -84.5151 -84.5151 -84.5114 -84.5114 -84.5114 -84.5114 -46.1396 -46.1396 -46.1396 -46.1396 -46.1081 -46.1081 -46.1081 -46.1081 -22.0358 -22.0358 -22.0041 -22.0041 -21.9713 -21.9713 -21.9323 -21.9323 -19.8246 -19.8246 -19.7101 -19.7101 -19.5609 -19.5609 -19.4503 -19.4503 -19.4265 -19.4265 -19.3573 -19.3573 -19.1758 -19.1758 -19.1051 -19.1051 7.4308 7.4308 8.1695 8.1695 8.3717 8.3717 8.4088 8.4088 9.4471 9.4471 9.7939 9.7939 9.8177 9.8177 11.4917 11.4917 11.5648 11.5648 12.0444 12.0444 12.3754 12.3754 12.7288 12.7288 12.7352 12.7352 12.8544 12.8544 12.9267 12.9267 13.0009 13.0009 13.0245 13.0245 13.0696 13.0696 13.4714 13.4714 13.7351 13.7351 14.1787 14.1787 14.2537 14.2537 15.2640 15.2640 15.2779 15.2779 16.2577 16.2577 16.7683 16.7683 16.7946 16.7946 16.8166 16.8166 17.4911 17.4911 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 0.9997 0.9997 0.9233 0.9233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2032 ( 10383 PWs) bands (ev): -84.5361 -84.5361 -84.5347 -84.5347 -84.5181 -84.5181 -84.5181 -84.5181 -84.5171 -84.5171 -84.5157 -84.5157 -84.5114 -84.5114 -84.5114 -84.5114 -46.1396 -46.1396 -46.1395 -46.1395 -46.1082 -46.1082 -46.1082 -46.1082 -22.0355 -22.0355 -22.0028 -22.0028 -21.9713 -21.9713 -21.9335 -21.9335 -19.8273 -19.8273 -19.7084 -19.7084 -19.5594 -19.5594 -19.4434 -19.4434 -19.4279 -19.4279 -19.3590 -19.3590 -19.1876 -19.1876 -19.0981 -19.0981 7.5681 7.5681 7.9172 7.9172 8.6058 8.6058 8.6423 8.6423 9.5465 9.5465 9.5759 9.5759 9.8764 9.8764 10.8777 10.8777 11.4790 11.4790 11.5372 11.5372 12.2700 12.2700 12.2845 12.2845 12.9718 12.9718 13.0232 13.0232 13.0351 13.0351 13.3088 13.3088 13.3326 13.3326 13.3634 13.3634 13.4355 13.4355 14.3727 14.3727 14.4097 14.4097 14.6053 14.6053 14.8697 14.8697 15.0562 15.0562 15.0658 15.0658 16.1048 16.1048 16.8829 16.8829 16.9468 16.9468 18.0504 18.0504 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 0.0019 0.0019 0.0001 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 k = 0.0000 0.1925-0.2032 ( 10332 PWs) bands (ev): -84.5369 -84.5369 -84.5351 -84.5351 -84.5227 -84.5227 -84.5210 -84.5210 -84.5122 -84.5122 -84.5121 -84.5121 -84.5114 -84.5114 -84.5114 -84.5114 -46.2241 -46.2241 -46.2087 -46.2087 -46.0382 -46.0382 -46.0225 -46.0225 -22.1469 -22.1469 -22.1218 -22.1218 -21.8276 -21.8276 -21.7839 -21.7839 -19.7977 -19.7977 -19.7839 -19.7839 -19.6354 -19.6354 -19.5524 -19.5524 -19.3574 -19.3574 -19.2899 -19.2899 -19.1353 -19.1353 -19.1178 -19.1178 5.9930 5.9930 6.8026 6.8026 9.2843 9.2843 9.6467 9.6467 10.1979 10.1979 10.5119 10.5119 10.6313 10.6313 10.8894 10.8894 11.2553 11.2553 11.5040 11.5040 11.5810 11.5810 11.8147 11.8147 11.9878 11.9878 12.0343 12.0343 12.6410 12.6410 12.7400 12.7400 12.8306 12.8306 12.8664 12.8664 13.0690 13.0690 13.3982 13.3982 15.5262 15.5262 15.6344 15.6344 16.4961 16.4961 16.5260 16.5260 17.2102 17.2102 17.6649 17.6649 17.7349 17.7349 17.9784 17.9784 18.4963 18.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2032 ( 10347 PWs) bands (ev): -84.5364 -84.5364 -84.5349 -84.5349 -84.5210 -84.5210 -84.5198 -84.5198 -84.5140 -84.5140 -84.5137 -84.5137 -84.5114 -84.5114 -84.5114 -84.5114 -46.1931 -46.1931 -46.1778 -46.1778 -46.0696 -46.0696 -46.0542 -46.0542 -22.1018 -22.1018 -22.0752 -22.0752 -21.8892 -21.8892 -21.8506 -21.8506 -19.7798 -19.7798 -19.7552 -19.7552 -19.6220 -19.6220 -19.5513 -19.5513 -19.3474 -19.3474 -19.2871 -19.2871 -19.1555 -19.1555 -19.1371 -19.1371 6.7099 6.7099 7.3531 7.3531 8.7504 8.7504 9.2164 9.2164 9.5691 9.5691 10.3025 10.3025 10.6307 10.6307 10.9528 10.9528 11.1979 11.1979 11.4292 11.4292 11.7689 11.7689 12.2330 12.2330 12.2732 12.2732 12.3753 12.3753 12.5772 12.5772 12.8391 12.8391 12.9960 12.9960 13.2267 13.2267 13.4738 13.4738 13.9616 13.9616 15.0792 15.0792 15.4608 15.4608 15.9902 15.9902 16.2763 16.2763 16.5004 16.5004 16.6187 16.6187 16.7875 16.7875 17.4849 17.4849 17.6661 17.6661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2032 ( 10360 PWs) bands (ev): -84.5362 -84.5362 -84.5348 -84.5348 -84.5196 -84.5196 -84.5189 -84.5189 -84.5155 -84.5155 -84.5148 -84.5148 -84.5114 -84.5114 -84.5114 -84.5114 -46.1685 -46.1685 -46.1540 -46.1540 -46.0937 -46.0937 -46.0790 -46.0790 -22.0661 -22.0661 -22.0381 -22.0381 -21.9330 -21.9330 -21.8973 -21.8973 -19.8089 -19.8089 -19.7155 -19.7155 -19.6052 -19.6052 -19.5058 -19.5058 -19.3815 -19.3815 -19.3038 -19.3038 -19.1840 -19.1840 -19.1144 -19.1144 7.2620 7.2620 7.7150 7.7150 8.4100 8.4100 8.9144 8.9144 9.6424 9.6424 9.8953 9.8953 10.1719 10.1719 10.9089 10.9089 11.3586 11.3586 11.7728 11.7728 12.0278 12.0278 12.1532 12.1532 12.4301 12.4301 12.5369 12.5369 12.8163 12.8163 13.1258 13.1258 13.2124 13.2124 13.4493 13.4493 13.5414 13.5414 14.1112 14.1112 14.6746 14.6746 14.9048 14.9048 15.4254 15.4254 15.8008 15.8008 16.0711 16.0711 16.4566 16.4566 16.5095 16.5095 16.8071 16.8071 17.8059 17.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.2875 ev ! total energy = -794.09713898 Ry Harris-Foulkes estimate = -794.09713898 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.36689985 Ry hartree contribution = 136.81288538 Ry xc contribution = -124.20655683 Ry ewald contribution = -548.33644914 Ry smearing contrib. (-TS) = -0.00011854 Ry convergence has been achieved in 10 iterations Writing output data file Be2Mo.save init_run : 4.05s CPU 4.24s WALL ( 1 calls) electrons : 96.21s CPU 99.26s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.39s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 80.64s CPU 81.42s WALL ( 11 calls) sum_band : 13.55s CPU 14.81s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.19s CPU 0.19s WALL ( 11 calls) newd : 1.74s CPU 2.78s WALL ( 11 calls) mix_rho : 0.13s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.28s WALL ( 391 calls) cegterg : 77.48s CPU 78.17s WALL ( 187 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.06s WALL ( 187 calls) addusdens : 1.48s CPU 2.64s WALL ( 11 calls) Called by *egterg: h_psi : 51.09s CPU 51.60s WALL ( 849 calls) s_psi : 4.01s CPU 3.95s WALL ( 849 calls) g_psi : 0.11s CPU 0.12s WALL ( 645 calls) cdiaghg : 14.58s CPU 14.67s WALL ( 815 calls) cegterg:over : 3.41s CPU 3.45s WALL ( 645 calls) cegterg:upda : 3.20s CPU 3.21s WALL ( 645 calls) cegterg:last : 1.06s CPU 1.08s WALL ( 187 calls) cdiaghg:chol : 0.91s CPU 0.89s WALL ( 815 calls) cdiaghg:inve : 0.65s CPU 0.66s WALL ( 815 calls) cdiaghg:para : 1.15s CPU 1.18s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 42.90s CPU 43.52s WALL ( 849 calls) h_psi:vnl : 7.96s CPU 7.90s WALL ( 849 calls) add_vuspsi : 3.86s CPU 3.84s WALL ( 849 calls) General routines calbec : 5.52s CPU 5.51s WALL ( 1036 calls) fft : 0.40s CPU 0.40s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 45.96s CPU 46.74s WALL ( 254964 calls) interpolate : 0.14s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 14.53s CPU 14.36s WALL ( 255387 calls) PWSCF : 1m44.35s CPU 1m48.73s WALL This run was terminated on: 14:23:39 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=