Program PWSCF v.5.1.1 starts on 28Jul2015 at 2: 7:45 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 122 48 13 6808 1704 255 Max 127 49 14 6810 1733 262 Sum 3919 1561 439 217889 55001 8241 bravais-lattice index = 14 lattice parameter (alat) = 8.9554 a.u. unit-cell volume = 680.8613 (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)= 8.955411 celldm(2)= 1.000000 celldm(3)= 1.094640 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 1.094640 ) 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 0.913542 ) 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) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3648801 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3648801 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3648801 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 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 ) ( -0.3648801 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 27 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 0.1827084), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3654169), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1827084), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3654169), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1827084), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3654169), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1827084), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3654169), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1827084), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3654169), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1827084), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3654169), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1827084), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3654169), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1827084), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3654169), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1827084), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3654169), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1827084), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3654169), wk = 0.0666667 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 = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 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 = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 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 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 217889 G-vectors FFT dimensions: ( 80, 80, 90) Smooth grid: 55001 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 456, 64) NL pseudopotentials 0.44 Mb ( 228, 126) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6810) G-vector shells 0.02 Mb ( 2877) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 456, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.25 Mb ( 126, 2, 64) Arrays for rho mixing 2.34 Mb ( 19200, 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 4.7 secs per-process dynamical memory: 62.7 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 12.1 secs total energy = -381.48178467 Ry Harris-Foulkes estimate = -381.81683621 Ry estimated scf accuracy < 0.86750204 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 4.0 total cpu time spent up to now is 20.0 secs total energy = -381.65856236 Ry Harris-Foulkes estimate = -381.66993029 Ry estimated scf accuracy < 0.07233055 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 6.6 total cpu time spent up to now is 28.5 secs total energy = -381.66811343 Ry Harris-Foulkes estimate = -381.66820932 Ry estimated scf accuracy < 0.02089237 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 3.3 total cpu time spent up to now is 35.0 secs total energy = -381.66970965 Ry Harris-Foulkes estimate = -381.66953247 Ry estimated scf accuracy < 0.00037599 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-07, avg # of iterations = 5.4 total cpu time spent up to now is 46.4 secs total energy = -381.67011738 Ry Harris-Foulkes estimate = -381.66997796 Ry estimated scf accuracy < 0.00005726 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.3 secs total energy = -381.67018391 Ry Harris-Foulkes estimate = -381.67012235 Ry estimated scf accuracy < 0.00001343 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.1 total cpu time spent up to now is 59.9 secs total energy = -381.67021987 Ry Harris-Foulkes estimate = -381.67018736 Ry estimated scf accuracy < 0.00000098 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 3.4 total cpu time spent up to now is 67.3 secs total energy = -381.67023481 Ry Harris-Foulkes estimate = -381.67022010 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 3.9 total cpu time spent up to now is 75.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -97.1462 -97.1462 -97.1457 -97.1457 -97.1457 -97.1457 -22.5605 -22.5605 -21.8612 -21.8612 -21.8612 -21.8612 -21.6278 -21.6278 -21.6210 -21.6210 -21.6210 -21.6210 -6.0108 -6.0108 -6.0107 -6.0107 -5.1600 -5.1600 -4.9601 -4.9601 -4.9586 -4.9586 -4.9464 -4.9464 -3.3677 -3.3677 -3.3638 -3.3638 -3.2227 -3.2227 -3.1458 -3.1458 -2.1535 -2.1535 -2.1470 -2.1470 -2.1057 -2.1057 -2.0583 -2.0583 -2.0528 -2.0528 -1.8389 -1.8389 -1.6512 -1.6512 -1.6319 -1.6319 7.0314 7.0314 11.6269 11.6269 11.6278 11.6278 12.1522 12.1522 12.1554 12.1554 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 0.1827 ( 6872 PWs) bands (ev): -97.1462 -97.1462 -97.1459 -97.1459 -97.1457 -97.1457 -22.5195 -22.5194 -22.0419 -22.0419 -21.7231 -21.7231 -21.6286 -21.6286 -21.6279 -21.6279 -21.6122 -21.6122 -6.2885 -6.2882 -5.6874 -5.6865 -5.2097 -5.2074 -5.1739 -5.1573 -5.0259 -5.0224 -4.6737 -4.6640 -3.4131 -3.4081 -3.2259 -3.2230 -3.1765 -3.1714 -2.9937 -2.9739 -2.3509 -2.3429 -2.2587 -2.2585 -2.1962 -2.1937 -2.1594 -2.1268 -2.0577 -2.0424 -1.7981 -1.7914 -1.6441 -1.6312 -1.5627 -1.5439 7.3630 7.3630 10.5917 10.5921 12.0637 12.0649 12.2789 12.2813 12.6865 12.6870 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 0.3654 ( 6836 PWs) bands (ev): -97.1461 -97.1461 -97.1460 -97.1460 -97.1456 -97.1456 -22.4038 -22.4038 -22.2343 -22.2343 -21.6489 -21.6488 -21.6307 -21.6307 -21.6303 -21.6303 -21.6060 -21.6060 -6.4436 -6.4435 -5.4215 -5.4194 -5.3008 -5.2966 -5.2647 -5.2483 -5.1666 -5.1608 -4.4271 -4.4231 -3.2327 -3.2284 -3.1838 -3.1809 -3.0643 -3.0633 -2.7214 -2.7059 -2.6155 -2.6078 -2.5406 -2.5283 -2.3416 -2.3056 -2.2621 -2.2567 -2.1150 -2.1035 -1.6894 -1.6752 -1.5865 -1.5672 -1.5631 -1.5597 8.2356 8.2357 9.3923 9.3923 12.2272 12.2275 12.7815 12.7818 13.3658 13.3704 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 ( 6847 PWs) bands (ev): -97.1462 -97.1462 -97.1458 -97.1458 -97.1457 -97.1457 -22.5173 -22.5173 -21.8950 -21.8950 -21.8557 -21.8557 -21.6449 -21.6449 -21.6293 -21.6293 -21.6182 -21.6182 -6.0607 -6.0591 -5.9556 -5.9544 -5.1698 -5.1579 -5.0027 -4.9951 -4.9308 -4.9237 -4.8016 -4.7903 -3.5360 -3.5166 -3.3345 -3.3305 -3.1967 -3.1895 -2.9663 -2.9482 -2.3237 -2.3180 -2.2146 -2.1963 -2.1729 -2.1660 -2.0954 -2.0803 -2.0576 -2.0349 -1.9095 -1.8987 -1.6282 -1.6213 -1.5978 -1.5939 7.3918 7.3919 11.6621 11.6634 11.7807 11.7820 12.0221 12.0224 12.2598 12.2608 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 0.1827 ( 6863 PWs) bands (ev): -97.1462 -97.1462 -97.1459 -97.1459 -97.1457 -97.1457 -22.4788 -22.4788 -22.0396 -22.0396 -21.7496 -21.7496 -21.6437 -21.6437 -21.6333 -21.6333 -21.6162 -21.6162 -6.2475 -6.2471 -5.7139 -5.7124 -5.2844 -5.2720 -5.0766 -5.0623 -4.9312 -4.9221 -4.6689 -4.6591 -3.5522 -3.5348 -3.2385 -3.2332 -3.1203 -3.1152 -2.8797 -2.8594 -2.4688 -2.4594 -2.3348 -2.3296 -2.2429 -2.2311 -2.1008 -2.0857 -2.0376 -2.0227 -1.8724 -1.8597 -1.6616 -1.6517 -1.5454 -1.5291 7.7003 7.7004 10.7857 10.7862 12.1073 12.1097 12.1559 12.1581 12.6972 12.6988 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 0.3654 ( 6874 PWs) bands (ev): -97.1461 -97.1461 -97.1460 -97.1460 -97.1456 -97.1456 -22.3712 -22.3712 -22.2134 -22.2133 -21.6838 -21.6838 -21.6464 -21.6464 -21.6342 -21.6342 -21.6136 -21.6136 -6.3711 -6.3709 -5.4990 -5.4940 -5.3994 -5.3887 -5.1380 -5.1217 -5.0197 -5.0072 -4.4738 -4.4597 -3.3941 -3.3845 -3.1662 -3.1597 -3.1278 -3.1254 -2.7759 -2.7705 -2.6632 -2.6550 -2.4274 -2.3969 -2.3427 -2.3170 -2.1420 -2.1324 -2.1011 -2.0942 -1.7742 -1.7608 -1.6108 -1.5930 -1.5815 -1.5783 8.5253 8.5254 9.6322 9.6324 12.3381 12.3393 12.6202 12.6213 13.0941 13.0959 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 ( 6879 PWs) bands (ev): -97.1461 -97.1461 -97.1458 -97.1458 -97.1457 -97.1457 -22.4034 -22.4034 -21.9997 -21.9996 -21.8437 -21.8437 -21.6605 -21.6605 -21.6415 -21.6415 -21.6270 -21.6269 -6.1437 -6.1424 -5.8602 -5.8589 -5.1492 -5.1316 -5.0419 -5.0247 -4.8894 -4.8848 -4.4820 -4.4721 -3.6180 -3.5993 -3.3057 -3.2937 -3.1291 -3.1202 -2.8181 -2.8043 -2.7126 -2.7078 -2.4362 -2.4292 -2.3390 -2.3305 -2.0758 -2.0713 -1.9891 -1.9731 -1.9461 -1.9397 -1.6268 -1.6155 -1.5326 -1.5285 8.3370 8.3374 10.8716 10.8729 12.0297 12.0319 12.3203 12.3220 12.5371 12.5410 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 0.1827 ( 6877 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.3734 -22.3734 -22.0560 -22.0560 -21.8149 -21.8149 -21.6616 -21.6616 -21.6455 -21.6455 -21.6259 -21.6259 -6.1757 -6.1747 -5.7471 -5.7456 -5.2945 -5.2810 -5.0433 -5.0233 -4.7854 -4.7779 -4.5464 -4.5383 -3.6718 -3.6545 -3.2659 -3.2557 -3.1020 -3.0982 -2.7799 -2.7788 -2.6447 -2.6393 -2.4477 -2.4347 -2.3839 -2.3666 -2.0941 -2.0754 -1.9871 -1.9647 -1.9368 -1.9148 -1.6418 -1.6323 -1.5651 -1.5526 8.5913 8.5918 11.0410 11.0421 11.5034 11.5041 12.2031 12.2039 12.7158 12.7177 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 0.3654 ( 6883 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.3007 -22.3007 -22.1510 -22.1510 -21.7954 -21.7953 -21.6669 -21.6668 -21.6402 -21.6402 -21.6255 -21.6255 -6.1978 -6.1971 -5.6230 -5.6209 -5.4043 -5.3964 -5.0327 -5.0134 -4.7788 -4.7684 -4.5810 -4.5646 -3.6134 -3.6029 -3.4033 -3.4003 -3.0058 -2.9983 -2.8001 -2.7922 -2.6592 -2.6548 -2.3708 -2.3430 -2.3345 -2.3180 -2.1106 -2.0876 -2.0327 -2.0154 -1.8564 -1.8443 -1.7290 -1.7171 -1.5765 -1.5747 9.3092 9.3098 10.2970 10.2973 11.7644 11.7649 12.0843 12.0863 12.9350 12.9376 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 ( 6880 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.3054 -22.3054 -22.0964 -22.0964 -21.8372 -21.8372 -21.6644 -21.6644 -21.6444 -21.6444 -21.6355 -21.6355 -6.1794 -6.1794 -5.8255 -5.8255 -5.1032 -5.1032 -5.0712 -5.0712 -4.8316 -4.8316 -4.2923 -4.2923 -3.5004 -3.5004 -3.4463 -3.4463 -3.1295 -3.1295 -2.8326 -2.8326 -2.7675 -2.7675 -2.5553 -2.5553 -2.4703 -2.4703 -2.0614 -2.0614 -1.9827 -1.9827 -1.8928 -1.8928 -1.6361 -1.6361 -1.5025 -1.5025 9.5298 9.5298 9.6639 9.6639 12.0483 12.0483 12.6103 12.6103 12.6386 12.6386 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 0.1827 ( 6882 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.2921 -22.2921 -22.0889 -22.0889 -21.8591 -21.8591 -21.6662 -21.6662 -21.6472 -21.6472 -21.6317 -21.6317 -6.1452 -6.1436 -5.7852 -5.7827 -5.2290 -5.2173 -5.0709 -5.0551 -4.7373 -4.7319 -4.4093 -4.4004 -3.5728 -3.5602 -3.4830 -3.4728 -3.0668 -3.0515 -2.8840 -2.8732 -2.6333 -2.6288 -2.6082 -2.5975 -2.3515 -2.3341 -2.1023 -2.0961 -1.9671 -1.9515 -1.8776 -1.8700 -1.6946 -1.6941 -1.5363 -1.5301 9.7560 9.7570 9.8658 9.8664 11.9432 11.9467 12.2492 12.2513 12.5988 12.6008 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 0.3654 ( 6882 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.2682 -22.2682 -22.0757 -22.0757 -21.8958 -21.8958 -21.6757 -21.6757 -21.6422 -21.6422 -21.6306 -21.6306 -6.0832 -6.0820 -5.7169 -5.7150 -5.3508 -5.3465 -4.9929 -4.9813 -4.6808 -4.6720 -4.6370 -4.6300 -3.6422 -3.6376 -3.5548 -3.5525 -2.9299 -2.9225 -2.7886 -2.7837 -2.6848 -2.6792 -2.4638 -2.4556 -2.2599 -2.2531 -2.1005 -2.0944 -2.0023 -1.9975 -1.8676 -1.8601 -1.7968 -1.7924 -1.5576 -1.5533 10.3675 10.3690 10.4338 10.4343 11.2528 11.2540 11.3783 11.3790 12.9176 12.9195 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 ( 6860 PWs) bands (ev): -97.1461 -97.1461 -97.1458 -97.1458 -97.1457 -97.1457 -22.4378 -22.4378 -21.9624 -21.9624 -21.8522 -21.8522 -21.6569 -21.6569 -21.6410 -21.6410 -21.6215 -21.6215 -6.1361 -6.1345 -5.8519 -5.8502 -5.1395 -5.1334 -5.1244 -5.1156 -4.8307 -4.8238 -4.5837 -4.5742 -3.5938 -3.5733 -3.3521 -3.3403 -3.0797 -3.0758 -2.8624 -2.8430 -2.6616 -2.6609 -2.3429 -2.3384 -2.2249 -2.2135 -2.1397 -2.1387 -1.9937 -1.9768 -1.9615 -1.9535 -1.6252 -1.6177 -1.5457 -1.5384 8.0416 8.0417 11.4083 11.4103 11.6086 11.6101 12.2795 12.2798 12.3918 12.3924 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 0.1827 ( 6889 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.4054 -22.4054 -22.0415 -22.0415 -21.8070 -21.8070 -21.6559 -21.6559 -21.6406 -21.6406 -21.6228 -21.6228 -6.1953 -6.1943 -5.7287 -5.7285 -5.3050 -5.2950 -5.0539 -5.0415 -4.8224 -4.8134 -4.5689 -4.5669 -3.6167 -3.6022 -3.2473 -3.2416 -3.0808 -3.0732 -2.8992 -2.8921 -2.6673 -2.6554 -2.3730 -2.3634 -2.2194 -2.2044 -2.1177 -2.1095 -2.0280 -2.0099 -1.9237 -1.9067 -1.6888 -1.6797 -1.5305 -1.5149 8.3164 8.3165 11.1358 11.1372 11.5661 11.5685 12.0769 12.0791 12.9611 12.9622 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 0.3654 ( 6875 PWs) bands (ev): -97.1461 -97.1461 -97.1460 -97.1460 -97.1457 -97.1457 -22.3199 -22.3198 -22.1694 -22.1693 -21.7647 -21.7647 -21.6586 -21.6586 -21.6370 -21.6370 -21.6259 -21.6259 -6.2430 -6.2426 -5.5802 -5.5779 -5.4355 -5.4268 -5.0270 -5.0098 -4.8739 -4.8590 -4.5332 -4.5173 -3.5402 -3.5331 -3.3356 -3.3340 -3.0517 -3.0500 -2.8506 -2.8465 -2.6656 -2.6614 -2.3664 -2.3576 -2.2528 -2.2387 -2.1170 -2.1006 -2.0500 -2.0337 -1.8662 -1.8528 -1.6889 -1.6766 -1.5924 -1.5809 9.0631 9.0634 10.0930 10.0935 11.9222 11.9237 12.5178 12.5201 12.9500 12.9508 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 ( 6897 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.3111 -22.3111 -22.0812 -22.0812 -21.8518 -21.8518 -21.6628 -21.6628 -21.6449 -21.6449 -21.6317 -21.6317 -6.2028 -6.2020 -5.7317 -5.7304 -5.2426 -5.2407 -5.0539 -5.0467 -4.8065 -4.8018 -4.3141 -4.3056 -3.5268 -3.5097 -3.3683 -3.3532 -3.1579 -3.1533 -2.8514 -2.8405 -2.7515 -2.7487 -2.5363 -2.5344 -2.4338 -2.4252 -2.1341 -2.1298 -2.0339 -2.0275 -1.8413 -1.8346 -1.6513 -1.6452 -1.4996 -1.4939 9.1299 9.1302 10.3919 10.3927 11.3287 11.3296 12.7413 12.7420 12.9595 12.9608 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 0.1827 ( 6882 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.2945 -22.2945 -22.0847 -22.0847 -21.8599 -21.8599 -21.6655 -21.6655 -21.6508 -21.6508 -21.6299 -21.6299 -6.1558 -6.1543 -5.6955 -5.6927 -5.3382 -5.3310 -5.0465 -5.0362 -4.7478 -4.7449 -4.4368 -4.4251 -3.6161 -3.6061 -3.3373 -3.3292 -3.1337 -3.1216 -2.8329 -2.8299 -2.6518 -2.6394 -2.5540 -2.5488 -2.3532 -2.3429 -2.1543 -2.1480 -2.0010 -1.9952 -1.8500 -1.8434 -1.6800 -1.6734 -1.5542 -1.5438 9.3491 9.3497 10.6163 10.6170 11.4154 11.4162 12.0587 12.0593 12.9595 12.9609 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 0.3654 ( 6888 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.2646 -22.2646 -22.0900 -22.0900 -21.8789 -21.8789 -21.6736 -21.6736 -21.6467 -21.6467 -21.6344 -21.6344 -6.0614 -6.0599 -5.6637 -5.6605 -5.4484 -5.4430 -4.9708 -4.9562 -4.7274 -4.7175 -4.6492 -4.6370 -3.6371 -3.6325 -3.4502 -3.4431 -2.9992 -2.9911 -2.8297 -2.8248 -2.6167 -2.6112 -2.5128 -2.5061 -2.1959 -2.1764 -2.1067 -2.0934 -1.9920 -1.9824 -1.8610 -1.8544 -1.7809 -1.7719 -1.6323 -1.6239 9.9869 9.9878 10.8164 10.8173 11.3197 11.3204 11.6677 11.6694 12.4688 12.4703 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 ( 6930 PWs) bands (ev): -97.1460 -97.1460 -97.1460 -97.1460 -97.1457 -97.1457 -22.1913 -22.1913 -22.1913 -22.1913 -21.8642 -21.8642 -21.6623 -21.6623 -21.6391 -21.6391 -21.6391 -21.6391 -6.2362 -6.2362 -5.4975 -5.4975 -5.4900 -5.4897 -4.9113 -4.9050 -4.9050 -4.9022 -4.2137 -4.2137 -3.4165 -3.3898 -3.3898 -3.3863 -3.2749 -3.2749 -2.7205 -2.7205 -2.7121 -2.7052 -2.6960 -2.6960 -2.5161 -2.5161 -2.1304 -2.1197 -2.1193 -2.1193 -1.7253 -1.7253 -1.7112 -1.7059 -1.4797 -1.4797 10.1972 10.1989 10.2003 10.2003 10.2261 10.2261 13.0689 13.0689 13.5510 13.5538 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 0.1827 ( 6873 PWs) bands (ev): -97.1460 -97.1460 -97.1459 -97.1459 -97.1458 -97.1458 -22.2300 -22.2300 -22.1232 -22.1232 -21.8838 -21.8838 -21.6621 -21.6621 -21.6588 -21.6588 -21.6315 -21.6315 -6.1537 -6.1525 -5.5176 -5.5162 -5.5145 -5.5075 -5.0016 -4.9944 -4.7915 -4.7898 -4.3922 -4.3797 -3.5685 -3.5590 -3.2854 -3.2653 -3.2374 -3.2145 -2.7571 -2.7490 -2.7294 -2.7253 -2.5859 -2.5848 -2.3417 -2.3380 -2.2118 -2.2054 -2.0383 -2.0380 -1.7566 -1.7441 -1.7344 -1.7212 -1.5531 -1.5503 10.3302 10.3328 10.3945 10.3951 10.4784 10.4801 12.6207 12.6214 12.8192 13.3529 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 0.3654 ( 6873 PWs) bands (ev): -97.1460 -97.1460 -97.1459 -97.1459 -97.1458 -97.1458 -22.2447 -22.2447 -22.0336 -22.0335 -21.9445 -21.9445 -21.6760 -21.6760 -21.6542 -21.6542 -21.6396 -21.6396 -5.9383 -5.9358 -5.6832 -5.6799 -5.5157 -5.5133 -4.9358 -4.9206 -4.7498 -4.7478 -4.7012 -4.6837 -3.6382 -3.6336 -3.2641 -3.2384 -3.2367 -3.2092 -2.7022 -2.6943 -2.6665 -2.6646 -2.5858 -2.5845 -2.1163 -2.1123 -2.0831 -2.0768 -1.9868 -1.9786 -1.8274 -1.8213 -1.8043 -1.7988 -1.7235 -1.7188 10.8257 10.8291 10.8626 10.8648 11.0225 11.0232 11.8091 11.8096 11.8524 11.8539 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 0.1925-0.1827 ( 6863 PWs) bands (ev): -97.1462 -97.1462 -97.1459 -97.1459 -97.1457 -97.1457 -22.4791 -22.4791 -22.0371 -22.0371 -21.7558 -21.7557 -21.6448 -21.6448 -21.6257 -21.6257 -21.6187 -21.6187 -6.2490 -6.2485 -5.7212 -5.7198 -5.2674 -5.2558 -5.0608 -5.0481 -4.9766 -4.9620 -4.6445 -4.6338 -3.5176 -3.5039 -3.2538 -3.2525 -3.1188 -3.1136 -2.9132 -2.8917 -2.5257 -2.5134 -2.3333 -2.3234 -2.1459 -2.1358 -2.1049 -2.0920 -2.0477 -2.0402 -1.8814 -1.8726 -1.6883 -1.6772 -1.5235 -1.5061 7.7011 7.7012 10.7988 10.7995 11.8527 11.8544 12.4555 12.4569 12.7028 12.7033 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 0.1925-0.3654 ( 6874 PWs) bands (ev): -97.1461 -97.1461 -97.1460 -97.1460 -97.1456 -97.1456 -22.3720 -22.3720 -22.2119 -22.2119 -21.6893 -21.6893 -21.6460 -21.6460 -21.6285 -21.6285 -21.6148 -21.6148 -6.3721 -6.3719 -5.5210 -5.5149 -5.3717 -5.3603 -5.1205 -5.1014 -5.0526 -5.0365 -4.4622 -4.4485 -3.3830 -3.3765 -3.1479 -3.1437 -3.1364 -3.1352 -2.8058 -2.7996 -2.6896 -2.6879 -2.4343 -2.4170 -2.2513 -2.2165 -2.1892 -2.1734 -2.1056 -2.0959 -1.7549 -1.7403 -1.6742 -1.6606 -1.5388 -1.5258 8.5243 8.5243 9.6379 9.6382 12.1784 12.1795 12.8241 12.8260 13.2307 13.2336 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 0.3849-0.1827 ( 6877 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.3758 -22.3758 -22.0429 -22.0429 -21.8354 -21.8353 -21.6582 -21.6582 -21.6362 -21.6362 -21.6288 -21.6288 -6.1776 -6.1763 -5.7761 -5.7754 -5.2220 -5.2132 -5.0826 -5.0701 -4.8152 -4.8087 -4.4894 -4.4879 -3.5914 -3.5783 -3.2657 -3.2571 -3.1124 -3.1071 -2.9986 -2.9885 -2.6897 -2.6797 -2.3903 -2.3791 -2.2186 -2.2003 -2.1078 -2.1014 -1.9993 -1.9930 -1.9125 -1.9061 -1.7271 -1.7197 -1.5084 -1.4953 8.6064 8.6067 10.9556 10.9568 11.4155 11.4165 12.5920 12.5939 12.8388 12.8407 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 0.3849-0.3654 ( 6883 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.3047 -22.3047 -22.1427 -22.1426 -21.8063 -21.8063 -21.6630 -21.6630 -21.6354 -21.6354 -21.6275 -21.6275 -6.1998 -6.1993 -5.6584 -5.6554 -5.3521 -5.3466 -5.0385 -5.0238 -4.8134 -4.8037 -4.5346 -4.5215 -3.5669 -3.5606 -3.4419 -3.4407 -2.9789 -2.9746 -2.8784 -2.8723 -2.7076 -2.6979 -2.3624 -2.3431 -2.2190 -2.2172 -2.0852 -2.0758 -2.0302 -2.0242 -1.9288 -1.9193 -1.7399 -1.7331 -1.5414 -1.5329 9.3191 9.3193 10.3189 10.3197 11.4552 11.4573 12.4649 12.4656 13.1252 13.1283 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 0.4811-0.1827 ( 6882 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.2963 -22.2963 -22.0785 -22.0784 -21.8673 -21.8672 -21.6630 -21.6630 -21.6506 -21.6506 -21.6295 -21.6295 -6.1560 -6.1544 -5.7105 -5.7083 -5.3149 -5.3103 -5.0495 -5.0398 -4.7631 -4.7565 -4.4182 -4.4085 -3.5734 -3.5659 -3.3577 -3.3524 -3.1505 -3.1431 -2.8798 -2.8707 -2.6896 -2.6809 -2.5291 -2.5210 -2.2715 -2.2578 -2.1714 -2.1616 -2.0240 -2.0203 -1.8215 -1.8124 -1.7224 -1.7184 -1.5345 -1.5254 9.3731 9.3733 10.5318 10.5329 11.4372 11.4387 12.2080 12.2090 12.8209 12.8216 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 0.4811-0.3654 ( 6888 PWs) bands (ev): -97.1461 -97.1461 -97.1459 -97.1459 -97.1457 -97.1457 -22.2663 -22.2663 -22.0850 -22.0850 -21.8841 -21.8841 -21.6717 -21.6717 -21.6466 -21.6466 -21.6344 -21.6344 -6.0609 -6.0595 -5.6816 -5.6787 -5.4271 -5.4231 -4.9682 -4.9558 -4.7529 -4.7423 -4.6225 -4.6127 -3.6202 -3.6138 -3.4669 -3.4598 -3.0070 -3.0028 -2.8277 -2.8220 -2.6548 -2.6469 -2.4822 -2.4736 -2.2010 -2.1935 -2.0467 -2.0452 -1.9819 -1.9729 -1.9296 -1.9278 -1.7674 -1.7635 -1.6180 -1.6100 10.0104 10.0107 10.8587 10.8600 11.0748 11.0766 11.9194 11.9201 12.4556 12.4565 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 -0.2633 ev ! total energy = -381.67024886 Ry Harris-Foulkes estimate = -381.67023483 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -261.72534401 Ry hartree contribution = 143.32193075 Ry xc contribution = -75.24791659 Ry ewald contribution = -188.01891901 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BeF2.save init_run : 2.96s CPU 3.30s WALL ( 1 calls) electrons : 70.56s CPU 71.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.58s WALL ( 1 calls) potinit : 0.12s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 60.13s CPU 60.43s WALL ( 9 calls) sum_band : 8.92s CPU 8.97s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.22s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.18s CPU 0.19s WALL ( 10 calls) newd : 1.12s CPU 1.13s WALL ( 10 calls) mix_rho : 0.12s CPU 0.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 513 calls) cegterg : 58.92s CPU 59.22s WALL ( 243 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.25s WALL ( 243 calls) addusdens : 0.51s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 41.17s CPU 41.78s WALL ( 1213 calls) s_psi : 1.37s CPU 1.39s WALL ( 1213 calls) g_psi : 0.10s CPU 0.10s WALL ( 943 calls) cdiaghg : 12.57s CPU 12.36s WALL ( 1186 calls) cegterg:over : 2.05s CPU 1.88s WALL ( 943 calls) cegterg:upda : 0.70s CPU 1.03s WALL ( 943 calls) cegterg:last : 0.26s CPU 0.38s WALL ( 252 calls) Called by h_psi: h_psi:vloc : 38.94s CPU 39.17s WALL ( 1213 calls) h_psi:vnl : 2.19s CPU 2.53s WALL ( 1213 calls) add_vuspsi : 0.77s CPU 1.06s WALL ( 1213 calls) General routines calbec : 1.94s CPU 1.93s WALL ( 1456 calls) fft : 0.48s CPU 0.48s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 45.24s CPU 43.05s WALL ( 210284 calls) interpolate : 0.15s CPU 0.15s WALL ( 76 calls) Parallel routines fft_scatter : 40.45s CPU 25.37s WALL ( 210654 calls) PWSCF : 1m16.71s CPU 1m22.61s WALL This run was terminated on: 2: 9: 7 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=