Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:35 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 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 31 18 5 2157 947 154 Max 32 19 6 2170 973 166 Sum 1149 671 201 77989 34519 5747 bravais-lattice index = 14 lattice parameter (alat) = 5.3668 a.u. unit-cell volume = 791.8321 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 5.366822 celldm(2)= 1.549296 celldm(3)= 3.306338 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.549296 0.000000 ) a(3) = ( 0.000000 0.000000 3.306338 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.645455 -0.000000 ) b(3) = ( 0.000000 0.000000 0.302449 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7746479 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6531690 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7746479 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6531690 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7746479 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6531690 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7746479 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6531690 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 48 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 0.1008165), wk = 0.0111111 k( 3) = ( 0.0000000 0.1075758 -0.0000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1075758 0.1008165), wk = 0.0222222 k( 5) = ( 0.0000000 0.2151515 -0.0000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.2151515 0.1008165), wk = 0.0222222 k( 7) = ( 0.0000000 -0.3227273 0.0000000), wk = 0.0055556 k( 8) = ( 0.0000000 -0.3227273 0.1008165), wk = 0.0111111 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 10) = ( 0.1000000 -0.0000000 0.1008165), wk = 0.0222222 k( 11) = ( 0.1000000 0.1075758 -0.0000000), wk = 0.0222222 k( 12) = ( 0.1000000 0.1075758 0.1008165), wk = 0.0444444 k( 13) = ( 0.1000000 0.2151515 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1000000 0.2151515 0.1008165), wk = 0.0444444 k( 15) = ( 0.1000000 -0.3227273 0.0000000), wk = 0.0111111 k( 16) = ( 0.1000000 -0.3227273 0.1008165), wk = 0.0222222 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 18) = ( 0.2000000 -0.0000000 0.1008165), wk = 0.0222222 k( 19) = ( 0.2000000 0.1075758 -0.0000000), wk = 0.0222222 k( 20) = ( 0.2000000 0.1075758 0.1008165), wk = 0.0444444 k( 21) = ( 0.2000000 0.2151515 -0.0000000), wk = 0.0222222 k( 22) = ( 0.2000000 0.2151515 0.1008165), wk = 0.0444444 k( 23) = ( 0.2000000 -0.3227273 0.0000000), wk = 0.0111111 k( 24) = ( 0.2000000 -0.3227273 0.1008165), wk = 0.0222222 k( 25) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 26) = ( 0.3000000 -0.0000000 0.1008165), wk = 0.0222222 k( 27) = ( 0.3000000 0.1075758 -0.0000000), wk = 0.0222222 k( 28) = ( 0.3000000 0.1075758 0.1008165), wk = 0.0444444 k( 29) = ( 0.3000000 0.2151515 -0.0000000), wk = 0.0222222 k( 30) = ( 0.3000000 0.2151515 0.1008165), wk = 0.0444444 k( 31) = ( 0.3000000 -0.3227273 0.0000000), wk = 0.0111111 k( 32) = ( 0.3000000 -0.3227273 0.1008165), wk = 0.0222222 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 34) = ( 0.4000000 -0.0000000 0.1008165), wk = 0.0222222 k( 35) = ( 0.4000000 0.1075758 -0.0000000), wk = 0.0222222 k( 36) = ( 0.4000000 0.1075758 0.1008165), wk = 0.0444444 k( 37) = ( 0.4000000 0.2151515 -0.0000000), wk = 0.0222222 k( 38) = ( 0.4000000 0.2151515 0.1008165), wk = 0.0444444 k( 39) = ( 0.4000000 -0.3227273 -0.0000000), wk = 0.0111111 k( 40) = ( 0.4000000 -0.3227273 0.1008165), wk = 0.0222222 k( 41) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 42) = ( -0.5000000 0.0000000 0.1008165), wk = 0.0111111 k( 43) = ( -0.5000000 0.1075758 0.0000000), wk = 0.0111111 k( 44) = ( -0.5000000 0.1075758 0.1008165), wk = 0.0222222 k( 45) = ( -0.5000000 0.2151515 0.0000000), wk = 0.0111111 k( 46) = ( -0.5000000 0.2151515 0.1008165), wk = 0.0222222 k( 47) = ( -0.5000000 -0.3227273 0.0000000), wk = 0.0055556 k( 48) = ( -0.5000000 -0.3227273 0.1008165), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0111111 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0222222 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0111111 k( 9) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0111111 k( 10) = ( 0.1000000 -0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1000000 0.1666667 0.0000000), wk = 0.0222222 k( 12) = ( 0.1000000 0.1666667 0.3333333), wk = 0.0444444 k( 13) = ( 0.1000000 0.3333333 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1000000 0.3333333 0.3333333), wk = 0.0444444 k( 15) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0111111 k( 16) = ( 0.1000000 -0.5000000 0.3333333), wk = 0.0222222 k( 17) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0111111 k( 18) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0222222 k( 19) = ( 0.2000000 0.1666667 0.0000000), wk = 0.0222222 k( 20) = ( 0.2000000 0.1666667 0.3333333), wk = 0.0444444 k( 21) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0222222 k( 22) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0111111 k( 24) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0222222 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( 0.3000000 0.0000000 0.3333333), wk = 0.0222222 k( 27) = ( 0.3000000 0.1666667 0.0000000), wk = 0.0222222 k( 28) = ( 0.3000000 0.1666667 0.3333333), wk = 0.0444444 k( 29) = ( 0.3000000 0.3333333 0.0000000), wk = 0.0222222 k( 30) = ( 0.3000000 0.3333333 0.3333333), wk = 0.0444444 k( 31) = ( 0.3000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3000000 -0.5000000 0.3333333), wk = 0.0222222 k( 33) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0111111 k( 34) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0222222 k( 35) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0222222 k( 36) = ( 0.4000000 0.1666667 0.3333333), wk = 0.0444444 k( 37) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0222222 k( 38) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 39) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0111111 k( 40) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0222222 k( 41) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 42) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0111111 k( 43) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 44) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0222222 k( 45) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 46) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0222222 k( 47) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 48) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0111111 Dense grid: 77989 G-vectors FFT dimensions: ( 32, 48, 108) Smooth grid: 34519 G-vectors FFT dimensions: ( 24, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 260, 72) NL pseudopotentials 0.49 Mb ( 130, 248) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2170) G-vector shells 0.01 Mb ( 1101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 260, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.54 Mb ( 248, 2, 72) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.99094, renormalised to 60.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 10.7 secs total energy = -278.40723654 Ry Harris-Foulkes estimate = -280.09064114 Ry estimated scf accuracy < 2.34632400 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 4.1 total cpu time spent up to now is 22.4 secs total energy = -278.90329491 Ry Harris-Foulkes estimate = -281.79176289 Ry estimated scf accuracy < 7.67751870 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 4.2 total cpu time spent up to now is 31.6 secs total energy = -279.83606527 Ry Harris-Foulkes estimate = -280.23848008 Ry estimated scf accuracy < 1.11301041 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 2.7 total cpu time spent up to now is 38.4 secs total energy = -279.98589121 Ry Harris-Foulkes estimate = -280.00798292 Ry estimated scf accuracy < 0.06235547 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 5.2 total cpu time spent up to now is 51.1 secs total energy = -280.05180379 Ry Harris-Foulkes estimate = -280.05740844 Ry estimated scf accuracy < 0.02136878 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 1.3 total cpu time spent up to now is 56.8 secs total energy = -280.04944207 Ry Harris-Foulkes estimate = -280.05381646 Ry estimated scf accuracy < 0.01344040 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 1.7 total cpu time spent up to now is 62.6 secs total energy = -280.05019670 Ry Harris-Foulkes estimate = -280.05281310 Ry estimated scf accuracy < 0.01508216 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -280.05150512 Ry Harris-Foulkes estimate = -280.05160139 Ry estimated scf accuracy < 0.00055887 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-07, avg # of iterations = 4.8 total cpu time spent up to now is 80.8 secs total energy = -280.05285655 Ry Harris-Foulkes estimate = -280.05280923 Ry estimated scf accuracy < 0.00036372 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 86.3 secs total energy = -280.05263333 Ry Harris-Foulkes estimate = -280.05285812 Ry estimated scf accuracy < 0.00046920 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-07, avg # of iterations = 2.2 total cpu time spent up to now is 92.9 secs total energy = -280.05264591 Ry Harris-Foulkes estimate = -280.05267950 Ry estimated scf accuracy < 0.00024296 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 2.9 total cpu time spent up to now is 100.0 secs total energy = -280.05268794 Ry Harris-Foulkes estimate = -280.05269154 Ry estimated scf accuracy < 0.00004080 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 107.4 secs total energy = -280.05269590 Ry Harris-Foulkes estimate = -280.05269517 Ry estimated scf accuracy < 0.00000983 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.1 total cpu time spent up to now is 114.4 secs total energy = -280.05269764 Ry Harris-Foulkes estimate = -280.05269694 Ry estimated scf accuracy < 0.00001007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 119.9 secs total energy = -280.05269117 Ry Harris-Foulkes estimate = -280.05269773 Ry estimated scf accuracy < 0.00001152 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.7 total cpu time spent up to now is 129.5 secs total energy = -280.05269984 Ry Harris-Foulkes estimate = -280.05269464 Ry estimated scf accuracy < 0.00000237 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 3.5 total cpu time spent up to now is 140.1 secs total energy = -280.05269726 Ry Harris-Foulkes estimate = -280.05270418 Ry estimated scf accuracy < 0.00003119 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 150.1 secs total energy = -280.05269725 Ry Harris-Foulkes estimate = -280.05269820 Ry estimated scf accuracy < 0.00001268 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 2.1 total cpu time spent up to now is 156.2 secs total energy = -280.05269642 Ry Harris-Foulkes estimate = -280.05269730 Ry estimated scf accuracy < 0.00001048 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 161.7 secs total energy = -280.05269505 Ry Harris-Foulkes estimate = -280.05269653 Ry estimated scf accuracy < 0.00000855 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 169.1 secs total energy = -280.05269452 Ry Harris-Foulkes estimate = -280.05269539 Ry estimated scf accuracy < 0.00000467 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 175.4 secs total energy = -280.05269368 Ry Harris-Foulkes estimate = -280.05269471 Ry estimated scf accuracy < 0.00000198 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 4.2 total cpu time spent up to now is 185.2 secs total energy = -280.05269424 Ry Harris-Foulkes estimate = -280.05269426 Ry estimated scf accuracy < 0.00000005 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-11, avg # of iterations = 4.2 total cpu time spent up to now is 195.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4295 PWs) bands (ev): -13.8002 -13.8002 -13.1409 -13.1409 -12.8763 -12.8763 -11.7680 -11.7680 -11.6546 -11.6546 -11.5553 -11.5553 -11.1209 -11.1209 -10.9256 -10.9256 -1.0256 -1.0256 -0.5000 -0.5000 0.5814 0.5814 1.2817 1.2817 1.4236 1.4236 1.6429 1.6429 1.8921 1.8921 2.5470 2.5470 2.5838 2.5838 2.9040 2.9040 2.9719 2.9719 3.4365 3.4365 3.4533 3.4533 3.5039 3.5039 3.7629 3.7629 3.9326 3.9326 4.0294 4.0294 4.0557 4.0557 4.7626 4.7626 4.8618 4.8618 4.8856 4.8856 5.2572 5.2572 5.2573 5.2573 5.3110 5.3110 11.9078 11.9078 14.0265 14.0265 14.5697 14.5697 14.7343 14.7343 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 0.9981 0.9981 0.2695 0.2695 0.0600 0.0600 0.0000 0.0000 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 0.1008 ( 4279 PWs) bands (ev): -13.7078 -13.7078 -13.4443 -13.4443 -12.4881 -12.4881 -12.0128 -12.0128 -11.6336 -11.6336 -11.5831 -11.5831 -11.0284 -11.0284 -10.9443 -10.9443 -0.8744 -0.8744 -0.5987 -0.5987 0.5967 0.5967 0.7841 0.7841 1.4619 1.4619 1.9155 1.9155 2.2607 2.2607 2.3702 2.3702 2.6427 2.6427 2.7935 2.7935 2.9288 2.9288 3.1204 3.1204 3.6318 3.6318 3.7512 3.7512 3.7567 3.7567 3.9241 3.9241 3.9818 3.9818 4.5015 4.5015 4.5447 4.5447 4.8721 4.8721 4.8847 4.8847 5.0154 5.0154 5.2222 5.2222 5.2733 5.2733 12.3119 12.3119 13.2473 13.2473 14.8335 14.8335 15.1421 15.1421 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 0.1475 0.1475 0.0640 0.0640 0.0000 0.0000 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 0.1076-0.0000 ( 4290 PWs) bands (ev): -13.7094 -13.7094 -13.0537 -13.0537 -12.8578 -12.8578 -11.8669 -11.8669 -11.6733 -11.6733 -11.6541 -11.6541 -11.1409 -11.1409 -10.9790 -10.9790 -0.9596 -0.9596 -0.2546 -0.2546 0.3556 0.3556 1.0328 1.0328 1.0831 1.0831 2.1558 2.1558 2.2470 2.2470 2.5122 2.5122 2.6499 2.6499 2.7879 2.7879 2.9628 2.9628 3.4878 3.4878 3.5913 3.5913 3.6342 3.6342 3.7111 3.7111 3.8888 3.8888 4.0516 4.0516 4.1576 4.1576 4.7909 4.7909 4.8386 4.8386 4.8622 4.8622 4.8899 4.8899 5.2016 5.2016 5.2072 5.2072 12.2842 12.2842 14.1697 14.1697 14.5931 14.5931 14.8295 14.8295 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 0.9854 0.9854 0.6695 0.6695 0.2631 0.2631 0.0446 0.0446 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 0.1076 0.1008 ( 4294 PWs) bands (ev): -13.6198 -13.6198 -13.3639 -13.3639 -12.4744 -12.4744 -12.0453 -12.0453 -11.7075 -11.7075 -11.6612 -11.6612 -11.0685 -11.0685 -10.9952 -10.9952 -0.7947 -0.7947 -0.4397 -0.4397 0.4837 0.4837 0.7524 0.7524 1.2155 1.2155 1.6384 1.6384 2.6263 2.6263 2.7067 2.7067 2.7418 2.7418 2.8543 2.8543 3.1698 3.1698 3.2623 3.2623 3.5952 3.5952 3.6155 3.6155 3.7007 3.7007 3.8985 3.8985 3.9882 3.9882 4.3676 4.3676 4.5329 4.5329 4.8467 4.8467 4.8620 4.8620 4.9104 4.9104 5.1236 5.1236 5.1887 5.1887 12.6415 12.6415 13.4773 13.4773 14.8865 14.8865 15.1322 15.1322 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 0.5266 0.5266 0.2659 0.2659 0.0102 0.0102 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 0.2152-0.0000 ( 4312 PWs) bands (ev): -13.4585 -13.4585 -12.8891 -12.8891 -12.8084 -12.8084 -12.1120 -12.1120 -11.8538 -11.8538 -11.7486 -11.7486 -11.1618 -11.1618 -11.0844 -11.0844 -0.7938 -0.7938 -0.1506 -0.1506 0.2543 0.2543 0.9715 0.9715 1.1606 1.1606 1.6655 1.6655 2.4579 2.4579 2.8335 2.8335 3.0423 3.0423 3.1264 3.1264 3.2308 3.2308 3.3506 3.3506 3.5763 3.5763 3.6614 3.6614 3.8550 3.8550 3.8657 3.8657 3.9416 3.9416 4.0221 4.0221 4.6401 4.6401 4.7819 4.7819 4.7969 4.7969 4.8234 4.8234 4.9319 4.9319 5.0298 5.0298 13.1287 13.1287 14.4804 14.4804 14.5969 14.5969 15.1406 15.1406 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 0.9924 0.9924 0.9774 0.9774 0.8609 0.8609 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2152 0.1008 ( 4313 PWs) bands (ev): -13.3817 -13.3817 -13.1654 -13.1654 -12.5086 -12.5086 -12.2305 -12.2305 -11.8291 -11.8291 -11.7487 -11.7487 -11.1514 -11.1514 -11.1028 -11.1028 -0.6281 -0.6281 -0.2743 -0.2743 0.3151 0.3151 0.6919 0.6919 1.2735 1.2735 1.4206 1.4206 2.8852 2.8852 2.9162 2.9162 3.0188 3.0188 3.2232 3.2232 3.3676 3.3676 3.4326 3.4326 3.5072 3.5072 3.5351 3.5351 3.7264 3.7264 3.8489 3.8489 3.9128 3.9128 3.9952 3.9952 4.5560 4.5560 4.7315 4.7315 4.7971 4.7971 4.8126 4.8126 4.9433 4.9433 5.0430 5.0430 13.4134 13.4134 14.0604 14.0604 14.8290 14.8290 15.1553 15.1553 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 0.9998 0.9998 0.9771 0.9771 0.9321 0.9321 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3227 0.0000 ( 4318 PWs) bands (ev): -13.1267 -13.1267 -13.1267 -13.1267 -12.4585 -12.4585 -12.4585 -12.4585 -11.8675 -11.8675 -11.8675 -11.8675 -11.1499 -11.1499 -11.1499 -11.1499 -0.5487 -0.5487 -0.5487 -0.5487 0.7169 0.7169 0.7169 0.7169 1.4485 1.4485 1.4485 1.4485 2.7050 2.7050 2.7050 2.7050 3.0926 3.0926 3.0926 3.0926 3.3539 3.3539 3.3539 3.3539 3.6339 3.6339 3.6339 3.6339 3.9030 3.9030 3.9030 3.9030 3.9457 3.9457 3.9457 3.9457 4.7357 4.7357 4.7357 4.7357 4.7853 4.7853 4.7853 4.7853 4.8210 4.8210 4.8210 4.8210 13.9757 13.9757 13.9757 13.9757 15.1491 15.1491 15.1491 15.1491 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 0.9997 0.9997 0.9997 0.9997 0.9902 0.9902 0.9902 0.9902 0.8803 0.8803 0.8803 0.8803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3227 0.1008 ( 4322 PWs) bands (ev): -13.1162 -13.1162 -13.1162 -13.1162 -12.5019 -12.5019 -12.5019 -12.5019 -11.8077 -11.8077 -11.8077 -11.8077 -11.1777 -11.1777 -11.1777 -11.1777 -0.4295 -0.4295 -0.4295 -0.4295 0.4219 0.4219 0.4219 0.4219 1.6059 1.6059 1.6059 1.6059 2.7538 2.7538 2.7538 2.7538 3.1142 3.1142 3.1142 3.1142 3.3160 3.3160 3.3160 3.3160 3.7321 3.7321 3.7321 3.7321 3.8876 3.8876 3.8876 3.8876 3.9694 3.9694 3.9694 3.9694 4.5266 4.5266 4.5266 4.5266 4.7783 4.7783 4.7783 4.7783 4.9068 4.9068 4.9068 4.9068 14.2032 14.2032 14.2032 14.2032 14.9038 14.9038 14.9038 14.9038 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 0.9941 0.9941 0.9941 0.9941 0.0133 0.0133 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0000-0.0000 ( 4283 PWs) bands (ev): -13.7094 -13.7094 -13.0682 -13.0682 -12.8039 -12.8039 -11.7431 -11.7431 -11.6119 -11.6119 -11.5304 -11.5304 -11.1110 -11.1110 -10.9158 -10.9158 -0.9347 -0.9347 -0.4204 -0.4204 0.6472 0.6472 1.2895 1.2895 1.4690 1.4690 1.6602 1.6602 1.9583 1.9583 2.1133 2.1133 2.3167 2.3167 2.3309 2.3309 3.1811 3.1811 3.3248 3.3248 3.4671 3.4671 3.5624 3.5624 3.5870 3.5870 3.7081 3.7081 3.7574 3.7574 4.0271 4.0271 4.5995 4.5995 4.7327 4.7327 4.7472 4.7472 5.2077 5.2077 5.2691 5.2691 5.3128 5.3128 12.3319 12.3319 14.3039 14.3039 15.0017 15.0017 15.0067 15.0067 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 0.9998 0.9998 0.9994 0.9994 0.0000 0.0000 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 = 0.1000-0.0000 0.1008 ( 4277 PWs) bands (ev): -13.6191 -13.6191 -13.3618 -13.3618 -12.4298 -12.4298 -11.9722 -11.9722 -11.5995 -11.5995 -11.5553 -11.5553 -11.0206 -11.0206 -10.9361 -10.9361 -0.7882 -0.7882 -0.5198 -0.5198 0.6674 0.6674 0.8527 0.8527 1.4332 1.4332 1.6835 1.6835 2.2546 2.2546 2.3051 2.3051 2.4384 2.4384 2.6550 2.6550 2.9772 2.9772 2.9860 2.9860 3.1597 3.1597 3.4318 3.4318 3.6901 3.6901 3.7302 3.7302 3.9806 3.9806 4.3311 4.3311 4.4702 4.4702 4.7863 4.7863 4.8236 4.8236 4.9805 4.9805 5.2703 5.2703 5.2895 5.2895 12.6822 12.6822 13.5392 13.5392 15.2534 15.2534 15.5189 15.5189 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 0.9895 0.9895 0.8594 0.8594 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 k = 0.1000 0.1076-0.0000 ( 4300 PWs) bands (ev): -13.6201 -13.6201 -12.9832 -12.9832 -12.7853 -12.7853 -11.8371 -11.8371 -11.6313 -11.6313 -11.6234 -11.6234 -11.1324 -11.1324 -10.9676 -10.9676 -0.8744 -0.8744 -0.1919 -0.1919 0.4220 0.4220 1.0382 1.0382 1.1235 1.1235 1.9116 1.9116 2.1353 2.1353 2.3265 2.3265 2.4906 2.4906 2.5007 2.5007 3.0676 3.0676 3.2584 3.2584 3.3852 3.3852 3.6657 3.6657 3.6735 3.6735 3.7343 3.7343 3.7697 3.7697 4.1729 4.1729 4.5629 4.5629 4.6464 4.6464 4.8179 4.8179 4.9232 4.9232 5.2241 5.2241 5.2352 5.2352 12.6697 12.6697 14.4418 14.4418 14.9578 14.9578 15.1566 15.1566 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 0.9026 0.9026 0.0040 0.0040 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 = 0.1000 0.1076 0.1008 ( 4299 PWs) bands (ev): -13.5325 -13.5325 -13.2827 -13.2827 -12.4164 -12.4164 -12.0043 -12.0043 -11.6700 -11.6700 -11.6298 -11.6298 -11.0598 -11.0598 -10.9855 -10.9855 -0.7163 -0.7163 -0.3748 -0.3748 0.5392 0.5392 0.7922 0.7922 1.2289 1.2289 1.5181 1.5181 2.3353 2.3353 2.5321 2.5321 2.6794 2.6794 2.8046 2.8046 3.0217 3.0217 3.1649 3.1649 3.2441 3.2441 3.3627 3.3627 3.6340 3.6340 3.6619 3.6619 3.9887 3.9887 4.2576 4.2576 4.5301 4.5301 4.7225 4.7225 4.8034 4.8034 4.8840 4.8840 5.1812 5.1812 5.2060 5.2060 12.9827 12.9827 13.7544 13.7544 15.2867 15.2867 15.4998 15.4998 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 0.9999 0.9999 0.9642 0.9642 0.0670 0.0670 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 = 0.1000 0.2152-0.0000 ( 4314 PWs) bands (ev): -13.3733 -13.3733 -12.8147 -12.8147 -12.7444 -12.7444 -12.0728 -12.0728 -11.8123 -11.8123 -11.7071 -11.7071 -11.1536 -11.1536 -11.0711 -11.0711 -0.7119 -0.7119 -0.0736 -0.0736 0.2710 0.2710 0.9235 0.9235 1.1332 1.1332 1.5379 1.5379 2.2958 2.2958 2.4538 2.4538 2.9471 2.9471 2.9676 2.9676 3.1336 3.1336 3.2160 3.2160 3.2965 3.2965 3.5399 3.5399 3.7022 3.7022 3.8559 3.8559 3.9175 3.9175 4.1677 4.1677 4.5352 4.5352 4.5384 4.5384 4.7009 4.7009 4.8354 4.8354 5.0008 5.0008 5.0747 5.0747 13.4549 13.4549 14.8124 14.8124 14.8531 14.8531 15.4571 15.4571 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 0.7189 0.7189 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 = 0.1000 0.2152 0.1008 ( 4312 PWs) bands (ev): -13.2983 -13.2983 -13.0872 -13.0872 -12.4502 -12.4502 -12.1834 -12.1834 -11.7891 -11.7891 -11.7122 -11.7122 -11.1396 -11.1396 -11.0905 -11.0905 -0.5611 -0.5611 -0.2326 -0.2326 0.3670 0.3670 0.6826 0.6826 1.2480 1.2480 1.3786 1.3786 2.5310 2.5310 2.6254 2.6254 2.7956 2.7956 2.9922 2.9922 3.1778 3.1778 3.2223 3.2223 3.3780 3.3780 3.5000 3.5000 3.5696 3.5696 3.7371 3.7371 4.0089 4.0089 4.2051 4.2051 4.4617 4.4617 4.5881 4.5881 4.7107 4.7107 4.7959 4.7959 5.0013 5.0013 5.0663 5.0663 13.7060 13.7060 14.3089 14.3089 15.1620 15.1620 15.5027 15.5027 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 0.9791 0.9791 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 = 0.1000-0.3227 0.0000 ( 4300 PWs) bands (ev): -13.0474 -13.0474 -13.0473 -13.0473 -12.4056 -12.4056 -12.4056 -12.4056 -11.8245 -11.8245 -11.8243 -11.8243 -11.1386 -11.1386 -11.1385 -11.1385 -0.4653 -0.4653 -0.4646 -0.4646 0.6670 0.6670 0.6676 0.6676 1.3640 1.3640 1.3644 1.3644 2.5507 2.5507 2.5531 2.5531 2.7712 2.7712 2.7746 2.7746 3.1781 3.1781 3.1827 3.1827 3.5258 3.5258 3.5314 3.5314 3.8389 3.8389 3.8406 3.8406 4.0973 4.0973 4.0978 4.0978 4.4756 4.4756 4.4766 4.4766 4.7507 4.7507 4.7601 4.7601 4.9249 4.9249 4.9273 4.9273 14.2829 14.2829 14.2832 14.2832 15.4159 15.4159 15.4164 15.4164 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 0.9992 0.9992 0.9985 0.9985 0.0035 0.0035 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3227 0.1008 ( 4302 PWs) bands (ev): -13.0372 -13.0372 -13.0372 -13.0372 -12.4464 -12.4464 -12.4463 -12.4463 -11.7691 -11.7691 -11.7691 -11.7691 -11.1640 -11.1640 -11.1640 -11.1640 -0.3769 -0.3769 -0.3765 -0.3765 0.4458 0.4458 0.4460 0.4460 1.5047 1.5047 1.5048 1.5048 2.5660 2.5660 2.5673 2.5673 2.8211 2.8211 2.8239 2.8239 3.0690 3.0690 3.0726 3.0726 3.5565 3.5565 3.5585 3.5585 3.8680 3.8680 3.8694 3.8694 4.1814 4.1814 4.1842 4.1842 4.3775 4.3775 4.3799 4.3799 4.7333 4.7333 4.7371 4.7371 4.9342 4.9342 4.9351 4.9351 14.4736 14.4736 14.4738 14.4738 15.1694 15.1694 15.1694 15.1694 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 0.9998 0.9998 0.9997 0.9997 0.0018 0.0018 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 4302 PWs) bands (ev): -13.4487 -13.4487 -12.8643 -12.8643 -12.6030 -12.6030 -11.6908 -11.6908 -11.4956 -11.4956 -11.4676 -11.4676 -11.0915 -11.0915 -10.9010 -10.9010 -0.6839 -0.6839 -0.2145 -0.2145 0.8136 0.8136 1.1330 1.1330 1.2069 1.2069 1.3590 1.3590 1.3933 1.3933 2.0110 2.0110 2.1161 2.1161 2.1275 2.1275 2.6842 2.6842 2.9468 2.9468 2.9822 2.9822 3.0046 3.0046 3.1170 3.1170 3.7803 3.7803 3.8977 3.8977 3.9748 3.9748 4.1149 4.1149 4.5848 4.5848 4.6118 4.6118 5.0410 5.0410 5.1872 5.1872 5.2709 5.2709 13.3447 13.3447 14.9441 14.9441 15.5132 15.5132 16.0217 16.0217 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 0.0000 0.0000 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 = 0.2000-0.0000 0.1008 ( 4282 PWs) bands (ev): -13.3648 -13.3648 -13.1275 -13.1275 -12.2730 -12.2730 -11.8736 -11.8736 -11.5071 -11.5071 -11.4835 -11.4835 -11.0087 -11.0087 -10.9250 -10.9250 -0.5588 -0.5588 -0.3186 -0.3186 0.8091 0.8091 0.9057 0.9057 1.2127 1.2127 1.2345 1.2345 1.5874 1.5874 1.9642 1.9642 2.4278 2.4278 2.4534 2.4534 2.5269 2.5269 2.7914 2.7914 2.8514 2.8514 3.1633 3.1633 3.2350 3.2350 3.3069 3.3069 3.8291 3.8291 3.8481 3.8481 4.4125 4.4125 4.7067 4.7067 4.7204 4.7204 4.8313 4.8313 5.2581 5.2581 5.2712 5.2712 13.5771 13.5771 14.2296 14.2296 16.1670 16.1670 16.2340 16.2340 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 0.9999 0.9999 0.7758 0.7758 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 = 0.2000 0.1076-0.0000 ( 4293 PWs) bands (ev): -13.3639 -13.3639 -12.7860 -12.7860 -12.5837 -12.5837 -11.7674 -11.7674 -11.5449 -11.5449 -11.5173 -11.5173 -11.1187 -11.1187 -10.9484 -10.9484 -0.6503 -0.6503 -0.0419 -0.0419 0.5712 0.5712 0.8858 0.8858 1.0013 1.0013 1.3804 1.3804 1.5683 1.5683 1.9186 1.9186 2.3240 2.3240 2.4733 2.4733 2.6040 2.6040 2.9054 2.9054 2.9250 2.9250 3.1942 3.1942 3.2389 3.2389 3.7196 3.7196 3.8592 3.8592 4.1363 4.1363 4.2549 4.2549 4.4083 4.4083 4.7266 4.7266 4.8043 4.8043 5.1722 5.1722 5.2439 5.2439 13.5989 13.5989 15.0449 15.0449 15.5395 15.5395 16.0573 16.0573 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 0.9999 0.9999 0.9618 0.9618 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 = 0.2000 0.1076 0.1008 ( 4313 PWs) bands (ev): -13.2828 -13.2828 -13.0528 -13.0528 -12.2600 -12.2600 -11.9028 -11.9028 -11.5691 -11.5691 -11.5466 -11.5466 -11.0465 -11.0465 -10.9704 -10.9704 -0.5204 -0.5204 -0.2248 -0.2248 0.6397 0.6397 0.7569 0.7569 1.1090 1.1090 1.2309 1.2309 1.7293 1.7293 1.9905 1.9905 2.3358 2.3358 2.5025 2.5025 2.7108 2.7108 2.7768 2.7768 2.9390 2.9390 3.2231 3.2231 3.2699 3.2699 3.3873 3.3873 3.7965 3.7965 4.0209 4.0209 4.5006 4.5006 4.5647 4.5647 4.7137 4.7137 4.7917 4.7917 5.1712 5.1712 5.2180 5.2180 13.8044 13.8044 14.3910 14.3910 16.1134 16.1134 16.2771 16.2771 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 0.9999 0.9999 0.9845 0.9845 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 = 0.2000 0.2152-0.0000 ( 4293 PWs) bands (ev): -13.1303 -13.1303 -12.6065 -12.6065 -12.5676 -12.5676 -11.9719 -11.9719 -11.7016 -11.7016 -11.5951 -11.5951 -11.1435 -11.1435 -11.0469 -11.0469 -0.5167 -0.5167 0.1078 0.1078 0.2717 0.2717 0.6426 0.6426 0.9204 0.9204 1.2351 1.2351 1.7822 1.7822 1.9456 1.9456 2.2983 2.2983 2.5513 2.5513 2.5647 2.5647 3.1031 3.1031 3.1930 3.1930 3.4433 3.4433 3.5177 3.5177 3.6329 3.6329 3.9285 3.9285 4.1867 4.1867 4.2750 4.2750 4.3936 4.3936 4.5856 4.5856 4.7504 4.7504 5.0548 5.0548 5.0895 5.0895 14.2348 14.2348 15.3656 15.3656 15.4931 15.4931 16.1032 16.1032 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 0.9992 0.9992 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 = 0.2000 0.2152 0.1008 ( 4304 PWs) bands (ev): -13.0611 -13.0611 -12.8667 -12.8667 -12.2913 -12.2913 -12.0600 -12.0600 -11.6822 -11.6822 -11.6148 -11.6148 -11.1198 -11.1198 -11.0683 -11.0683 -0.4204 -0.4204 -0.1644 -0.1644 0.4719 0.4719 0.5813 0.5813 1.0328 1.0328 1.1619 1.1619 1.9253 1.9253 2.0778 2.0778 2.2484 2.2484 2.3059 2.3059 2.6590 2.6590 2.9456 2.9456 3.1776 3.1776 3.2338 3.2338 3.5704 3.5704 3.7148 3.7148 3.9874 3.9874 4.2022 4.2022 4.3638 4.3638 4.4452 4.4452 4.6107 4.6107 4.7285 4.7285 5.0419 5.0419 5.0665 5.0665 14.3883 14.3883 14.8334 14.8334 15.8564 15.8564 16.1861 16.1861 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 0.9998 0.9998 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 = 0.2000-0.3227 0.0000 ( 4318 PWs) bands (ev): -12.8231 -12.8231 -12.8228 -12.8228 -12.2629 -12.2629 -12.2629 -12.2629 -11.7085 -11.7085 -11.7082 -11.7082 -11.1203 -11.1203 -11.1201 -11.1201 -0.2682 -0.2682 -0.2671 -0.2671 0.4581 0.4581 0.4589 0.4589 1.0780 1.0780 1.0791 1.0791 1.9696 1.9696 1.9761 1.9761 2.2001 2.2001 2.2016 2.2016 2.9436 2.9436 2.9501 2.9501 3.4486 3.4486 3.4575 3.4575 3.7515 3.7515 3.7576 3.7576 3.9771 3.9771 3.9791 3.9791 4.3593 4.3593 4.3688 4.3688 4.6343 4.6343 4.6412 4.6412 4.9854 4.9854 4.9870 4.9870 14.9817 14.9817 14.9824 14.9824 15.8770 15.8770 15.8790 15.8790 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 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 = 0.2000-0.3227 0.1008 ( 4304 PWs) bands (ev): -12.8141 -12.8141 -12.8139 -12.8139 -12.2952 -12.2952 -12.2952 -12.2952 -11.6665 -11.6665 -11.6664 -11.6664 -11.1391 -11.1391 -11.1390 -11.1390 -0.2853 -0.2853 -0.2848 -0.2848 0.4632 0.4632 0.4635 0.4635 1.1402 1.1402 1.1405 1.1405 2.0001 2.0001 2.0026 2.0026 2.2152 2.2152 2.2182 2.2182 2.7230 2.7230 2.7283 2.7283 3.4990 3.4990 3.5024 3.5024 3.7277 3.7277 3.7297 3.7297 4.0920 4.0920 4.0968 4.0968 4.3550 4.3550 4.3619 4.3619 4.6672 4.6672 4.6710 4.6710 4.9550 4.9550 4.9562 4.9562 15.0473 15.0473 15.0478 15.0478 15.6884 15.6884 15.6889 15.6889 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000-0.0000 ( 4304 PWs) bands (ev): -13.0545 -13.0545 -12.5736 -12.5736 -12.3282 -12.3282 -11.6833 -11.6833 -11.3933 -11.3933 -11.3398 -11.3398 -11.0781 -11.0781 -10.9194 -10.9194 -0.3601 -0.3601 -0.0919 -0.0919 0.3167 0.3167 0.5729 0.5729 0.9435 0.9435 0.9568 0.9568 1.1861 1.1861 1.6938 1.6938 1.8669 1.8669 2.2980 2.2980 2.3618 2.3618 2.5539 2.5539 2.5657 2.5657 2.6476 2.6476 2.6562 2.6562 3.8148 3.8148 3.8592 3.8592 3.9575 3.9575 4.0807 4.0807 4.3301 4.3301 4.6079 4.6079 4.7546 4.7546 4.9670 4.9670 5.1505 5.1505 14.5595 14.5595 15.5809 15.5809 15.7091 15.7091 16.3436 16.3436 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 0.9990 0.9990 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000 0.1008 ( 4316 PWs) bands (ev): -12.9827 -12.9827 -12.7828 -12.7828 -12.0796 -12.0796 -11.7951 -11.7951 -11.3938 -11.3938 -11.3773 -11.3773 -11.0154 -11.0154 -10.9438 -10.9438 -0.3202 -0.3202 -0.2039 -0.2039 0.4842 0.4842 0.6824 0.6824 0.7039 0.7039 1.1402 1.1402 1.2584 1.2584 1.2713 1.2713 2.0162 2.0162 2.1345 2.1345 2.2966 2.2966 2.4260 2.4260 2.7599 2.7599 2.9599 2.9599 3.0261 3.0261 3.3887 3.3887 3.6261 3.6261 3.7597 3.7597 4.2836 4.2836 4.5196 4.5196 4.5772 4.5772 4.6628 4.6628 5.0917 5.0917 5.1560 5.1560 14.6433 14.6433 14.9736 14.9736 16.3142 16.3142 16.6378 16.6379 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 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 = 0.3000 0.1076-0.0000 ( 4316 PWs) bands (ev): -12.9780 -12.9780 -12.5068 -12.5068 -12.3072 -12.3072 -11.7229 -11.7229 -11.4520 -11.4520 -11.3663 -11.3663 -11.1176 -11.1176 -10.9607 -10.9607 -0.4411 -0.4411 0.0010 0.0010 0.1770 0.1770 0.6071 0.6071 0.6832 0.6832 1.0560 1.0560 1.1514 1.1514 1.7566 1.7566 1.7632 1.7632 2.1719 2.1719 2.2445 2.2445 2.4544 2.4544 2.6410 2.6410 2.9467 2.9467 3.1567 3.1567 3.7054 3.7054 4.0081 4.0081 4.0303 4.0303 4.1929 4.1929 4.2055 4.2055 4.5722 4.5722 4.6377 4.6377 5.0023 5.0023 5.1736 5.1736 14.7107 14.7107 15.5508 15.5508 15.6916 15.6916 16.4655 16.4655 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 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 = 0.3000 0.1076 0.1008 ( 4309 PWs) bands (ev): -12.9089 -12.9089 -12.7160 -12.7160 -12.0657 -12.0657 -11.8116 -11.8116 -11.4505 -11.4505 -11.4201 -11.4201 -11.0544 -11.0544 -10.9843 -10.9843 -0.3839 -0.3839 -0.2008 -0.2008 0.3727 0.3727 0.5508 0.5508 0.7409 0.7409 0.9538 0.9538 1.3777 1.3777 1.5502 1.5502 1.8119 1.8119 1.9333 1.9333 2.3604 2.3604 2.5589 2.5589 2.7216 2.7216 3.0822 3.0822 3.2295 3.2295 3.3649 3.3649 3.7456 3.7456 3.9481 3.9481 4.3489 4.3489 4.4140 4.4140 4.5603 4.5603 4.6896 4.6896 5.0357 5.0357 5.1417 5.1417 14.7620 14.7620 15.0219 15.0219 16.3811 16.3811 16.5618 16.5618 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 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 = 0.3000 0.2152-0.0000 ( 4317 PWs) bands (ev): -12.7685 -12.7685 -12.3235 -12.3235 -12.3147 -12.3147 -11.8601 -11.8601 -11.5618 -11.5618 -11.4491 -11.4491 -11.1626 -11.1626 -11.0531 -11.0531 -0.4598 -0.4598 -0.0430 -0.0430 0.1268 0.1268 0.2998 0.2998 0.6717 0.6717 0.9396 0.9396 1.2406 1.2406 1.4470 1.4470 1.6095 1.6095 2.0472 2.0472 2.4818 2.4818 2.5747 2.5747 3.0299 3.0299 3.4182 3.4182 3.5807 3.5807 3.6034 3.6034 4.0086 4.0086 4.1166 4.1166 4.1715 4.1715 4.3023 4.3023 4.4308 4.4308 4.6406 4.6406 5.0158 5.0158 5.0521 5.0521 15.1138 15.1138 15.6573 15.6573 15.7302 15.7302 16.3791 16.3791 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 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 = 0.3000 0.2152 0.1008 ( 4312 PWs) bands (ev): -12.7102 -12.7102 -12.5479 -12.5479 -12.0846 -12.0846 -11.9162 -11.9162 -11.5447 -11.5447 -11.4876 -11.4876 -11.1276 -11.1276 -11.0745 -11.0745 -0.4249 -0.4249 -0.2522 -0.2522 0.2361 0.2361 0.3698 0.3698 0.7372 0.7372 0.8266 0.8266 1.4086 1.4086 1.5075 1.5075 1.6000 1.6000 1.9590 1.9590 2.4493 2.4493 2.6100 2.6100 2.9581 2.9581 3.1613 3.1613 3.5522 3.5522 3.6460 3.6460 4.0221 4.0221 4.1293 4.1293 4.3132 4.3132 4.3492 4.3492 4.5043 4.5043 4.6465 4.6465 4.9836 4.9836 5.0227 5.0227 15.1069 15.1069 15.2432 15.2432 16.3002 16.3002 16.3790 16.3790 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 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 = 0.3000-0.3227 0.0000 ( 4314 PWs) bands (ev): -12.4969 -12.4969 -12.4964 -12.4964 -12.0782 -12.0782 -12.0781 -12.0781 -11.5574 -11.5574 -11.5570 -11.5570 -11.1351 -11.1351 -11.1349 -11.1349 -0.2949 -0.2949 -0.2939 -0.2939 0.1620 0.1620 0.1626 0.1626 0.7653 0.7653 0.7672 0.7672 1.3426 1.3426 1.3507 1.3507 1.6579 1.6579 1.6614 1.6614 2.7236 2.7236 2.7344 2.7344 3.4363 3.4363 3.4488 3.4488 3.6333 3.6333 3.6346 3.6346 3.9695 3.9695 3.9710 3.9710 4.3986 4.3986 4.4068 4.4068 4.4678 4.4678 4.4748 4.4748 4.9628 4.9628 4.9643 4.9643 15.5980 15.5980 15.5995 15.5995 15.9881 15.9881 15.9909 15.9909 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3227 0.1008 ( 4312 PWs) bands (ev): -12.4903 -12.4903 -12.4901 -12.4901 -12.0964 -12.0964 -12.0963 -12.0963 -11.5362 -11.5362 -11.5360 -11.5360 -11.1442 -11.1442 -11.1442 -11.1442 -0.3582 -0.3582 -0.3577 -0.3577 0.2354 0.2354 0.2358 0.2358 0.7662 0.7662 0.7664 0.7664 1.3368 1.3368 1.3385 1.3385 1.7927 1.7927 1.7986 1.7986 2.5122 2.5122 2.5199 2.5199 3.4199 3.4199 3.4277 3.4277 3.6174 3.6174 3.6209 3.6209 4.0734 4.0734 4.0775 4.0775 4.3088 4.3088 4.3151 4.3151 4.6139 4.6139 4.6176 4.6176 4.9183 4.9183 4.9196 4.9196 15.4757 15.4757 15.4763 15.4763 16.0488 16.0488 16.0502 16.0502 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 0.0058 0.0058 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 4348 PWs) bands (ev): -12.5905 -12.5905 -12.2728 -12.2728 -12.0963 -12.0963 -11.8233 -11.8233 -11.3100 -11.3100 -11.1937 -11.1937 -11.0735 -11.0735 -11.0104 -11.0104 -0.4320 -0.4320 -0.3287 -0.3287 -0.1211 -0.1211 0.5915 0.5915 0.6826 0.6826 0.9211 0.9211 0.9238 0.9238 1.1715 1.1715 1.4064 1.4064 1.7953 1.7953 2.1491 2.1491 2.3720 2.3720 2.8605 2.8605 2.8736 2.8736 3.0198 3.0198 3.5816 3.5816 3.8030 3.8030 3.9004 3.9004 4.0951 4.0951 4.1799 4.1799 4.4220 4.4220 4.6717 4.6717 4.7207 4.7207 4.9873 4.9873 15.5554 15.5554 15.7346 15.7346 15.7511 15.7511 16.0063 16.0063 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1008 ( 4307 PWs) bands (ev): -12.5392 -12.5392 -12.4017 -12.4017 -11.9756 -11.9756 -11.8605 -11.8605 -11.2894 -11.2894 -11.2343 -11.2343 -11.0492 -11.0492 -11.0207 -11.0207 -0.4324 -0.4324 -0.2714 -0.2714 -0.0925 -0.0925 0.3651 0.3651 0.6389 0.6389 0.8022 0.8022 1.0779 1.0779 1.3090 1.3090 1.5231 1.5231 1.9156 1.9156 1.9912 1.9912 2.1553 2.1553 2.9325 2.9325 2.9672 2.9672 3.3035 3.3035 3.5033 3.5033 3.5590 3.5590 3.8577 3.8577 4.1634 4.1634 4.1894 4.1894 4.3829 4.3829 4.6251 4.6251 4.8127 4.8127 4.9559 4.9559 15.5051 15.5051 15.6373 15.6373 16.0265 16.0265 16.4446 16.4446 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 0.9313 0.9313 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1076-0.0000 ( 4317 PWs) bands (ev): -12.5274 -12.5274 -12.2218 -12.2218 -12.0712 -12.0712 -11.8143 -11.8143 -11.3560 -11.3560 -11.2278 -11.2278 -11.1218 -11.1218 -11.0467 -11.0467 -0.5758 -0.5758 -0.4241 -0.4241 -0.1125 -0.1125 0.3849 0.3849 0.6871 0.6871 0.9740 0.9740 0.9802 0.9802 1.1614 1.1614 1.2508 1.2508 1.8278 1.8278 2.3181 2.3181 2.3398 2.3398 2.6800 2.6800 3.0239 3.0239 3.4205 3.4205 3.6871 3.6871 3.7707 3.7707 3.8110 3.8110 4.1659 4.1659 4.2395 4.2395 4.3895 4.3895 4.6265 4.6265 4.8215 4.8215 5.0327 5.0327 15.4953 15.4953 15.5817 15.5817 15.8182 15.8182 16.0058 16.0058 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 0.8769 0.8769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1076 0.1008 ( 4312 PWs) bands (ev): -12.4785 -12.4785 -12.3475 -12.3475 -11.9549 -11.9549 -11.8483 -11.8483 -11.3337 -11.3337 -11.2737 -11.2737 -11.0919 -11.0919 -11.0586 -11.0586 -0.5287 -0.5287 -0.3476 -0.3476 -0.1836 -0.1836 0.1702 0.1702 0.7142 0.7142 0.8542 0.8542 1.0920 1.0920 1.2917 1.2917 1.3826 1.3826 1.9414 1.9414 1.9716 1.9716 2.2712 2.2712 2.9710 2.9710 3.1487 3.1487 3.3487 3.3487 3.5547 3.5547 3.7259 3.7259 3.8475 3.8475 4.0891 4.0891 4.1959 4.1959 4.4736 4.4736 4.6673 4.6673 4.8336 4.8336 4.9815 4.9815 15.4317 15.4317 15.5662 15.5662 16.1024 16.1024 16.2210 16.2210 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 0.7454 0.7454 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2152-0.0000 ( 4316 PWs) bands (ev): -12.3577 -12.3577 -12.0871 -12.0871 -12.0453 -12.0453 -11.8280 -11.8280 -11.4382 -11.4382 -11.3208 -11.3208 -11.2092 -11.2092 -11.1344 -11.1344 -0.6994 -0.6994 -0.5633 -0.5633 -0.1511 -0.1511 0.0323 0.0323 0.6800 0.6800 0.7164 0.7164 0.9840 0.9840 1.1873 1.1873 1.1895 1.1895 1.9365 1.9365 2.1126 2.1126 2.4469 2.4469 3.1106 3.1106 3.4263 3.4263 3.6333 3.6333 3.7074 3.7074 3.9298 3.9298 3.9557 3.9557 4.1555 4.1555 4.3161 4.3161 4.3494 4.3494 4.5630 4.5630 4.9217 4.9217 4.9892 4.9892 15.4956 15.4956 15.5177 15.5177 15.8015 15.8015 16.0819 16.0819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2152 0.1008 ( 4320 PWs) bands (ev): -12.3179 -12.3179 -12.2106 -12.2106 -11.9337 -11.9337 -11.8531 -11.8531 -11.4164 -11.4164 -11.3610 -11.3610 -11.1809 -11.1809 -11.1469 -11.1469 -0.6278 -0.6278 -0.4826 -0.4826 -0.2719 -0.2719 -0.0689 -0.0689 0.6227 0.6227 0.7252 0.7252 0.9245 0.9245 1.0374 1.0374 1.5260 1.5260 2.0049 2.0049 2.2525 2.2525 2.3568 2.3568 3.0981 3.0981 3.4361 3.4361 3.5692 3.5692 3.6400 3.6400 3.8641 3.8641 4.0324 4.0324 4.0420 4.0420 4.1908 4.1908 4.5502 4.5502 4.6694 4.6694 4.8815 4.8815 4.9441 4.9441 15.4370 15.4370 15.5900 15.5900 16.0242 16.0242 16.2173 16.2173 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 0.0798 0.0798 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3227-0.0000 ( 4314 PWs) bands (ev): -12.1513 -12.1513 -12.1505 -12.1505 -11.9282 -11.9282 -11.9276 -11.9276 -11.4247 -11.4247 -11.4244 -11.4244 -11.2153 -11.2153 -11.2153 -11.2153 -0.6620 -0.6620 -0.6616 -0.6616 -0.1501 -0.1501 -0.1498 -0.1498 0.5438 0.5438 0.5453 0.5453 1.1401 1.1401 1.1407 1.1407 1.4453 1.4453 1.4587 1.4587 2.3708 2.3708 2.3839 2.3839 3.5478 3.5478 3.5540 3.5540 3.7646 3.7646 3.7662 3.7662 3.8820 3.8820 3.8855 3.8855 4.3477 4.3477 4.3533 4.3533 4.4321 4.4321 4.4384 4.4384 4.8833 4.8833 4.8850 4.8850 15.6662 15.6662 15.6663 15.6663 15.8149 15.8149 15.8174 15.8174 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 0.0706 0.0706 0.0627 0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3227 0.1008 ( 4338 PWs) bands (ev): -12.1485 -12.1485 -12.1481 -12.1481 -11.9325 -11.9325 -11.9322 -11.9322 -11.4221 -11.4221 -11.4220 -11.4220 -11.2160 -11.2160 -11.2160 -11.2160 -0.5930 -0.5930 -0.5927 -0.5927 -0.2276 -0.2276 -0.2274 -0.2274 0.5556 0.5556 0.5562 0.5562 0.8767 0.8767 0.8774 0.8774 1.8264 1.8264 1.8351 1.8351 2.3828 2.3828 2.3927 2.3927 3.3773 3.3773 3.3827 3.3827 3.6592 3.6592 3.6636 3.6636 4.0290 4.0290 4.0340 4.0340 4.1991 4.1991 4.2048 4.2048 4.6192 4.6192 4.6222 4.6222 4.8393 4.8393 4.8409 4.8409 15.6289 15.6289 15.6291 15.6291 16.0572 16.0572 16.0594 16.0595 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 0.6575 0.6575 0.6312 0.6312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4320 PWs) bands (ev): -12.1469 -12.1469 -12.1469 -12.1469 -12.0728 -12.0728 -12.0728 -12.0728 -11.1690 -11.1690 -11.1690 -11.1690 -11.1015 -11.1015 -11.1015 -11.1015 -0.5923 -0.5923 -0.5923 -0.5923 0.1591 0.1591 0.1591 0.1591 0.7269 0.7269 0.7269 0.7269 1.1178 1.1178 1.1178 1.1178 1.3440 1.3440 1.3440 1.3440 2.1754 2.1754 2.1754 2.1754 3.2621 3.2621 3.2621 3.2621 3.2862 3.2862 3.2862 3.2862 3.6035 3.6035 3.6035 3.6035 4.1791 4.1791 4.1791 4.1791 4.3992 4.3992 4.3992 4.3992 4.8433 4.8433 4.8433 4.8433 15.4845 15.4845 15.4845 15.4845 16.3244 16.3244 16.3244 16.3244 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 0.5883 0.5883 0.5883 0.5883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1008 ( 4304 PWs) bands (ev): -12.1293 -12.1293 -12.1293 -12.1293 -12.0924 -12.0924 -12.0924 -12.0924 -11.1510 -11.1510 -11.1510 -11.1510 -11.1173 -11.1173 -11.1173 -11.1173 -0.4633 -0.4633 -0.4633 -0.4633 -0.1195 -0.1195 -0.1195 -0.1195 0.8345 0.8345 0.8345 0.8345 1.0724 1.0724 1.0724 1.0724 1.5807 1.5807 1.5807 1.5807 2.0153 2.0153 2.0153 2.0153 3.2464 3.2464 3.2464 3.2464 3.2679 3.2679 3.2679 3.2679 3.7602 3.7602 3.7602 3.7602 4.0514 4.0514 4.0514 4.0514 4.5124 4.5124 4.5124 4.5124 4.7320 4.7320 4.7320 4.7320 15.7791 15.7791 15.7791 15.7791 16.3476 16.3476 16.3476 16.3476 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1076 0.0000 ( 4320 PWs) bands (ev): -12.1053 -12.1053 -12.1053 -12.1053 -12.0367 -12.0367 -12.0367 -12.0367 -11.2066 -11.2066 -11.2066 -11.2066 -11.1446 -11.1446 -11.1446 -11.1446 -0.6873 -0.6873 -0.6870 -0.6870 0.0177 0.0177 0.0199 0.0199 0.8047 0.8047 0.8060 0.8060 0.9728 0.9728 0.9740 0.9740 1.3929 1.3929 1.3935 1.3935 2.3106 2.3106 2.3131 2.3131 3.2101 3.2101 3.2188 3.2188 3.3308 3.3308 3.3412 3.3412 3.6838 3.6838 3.6875 3.6875 4.2347 4.2347 4.2379 4.2379 4.4547 4.4547 4.4579 4.4579 4.8808 4.8808 4.8808 4.8808 15.4386 15.4386 15.4393 15.4393 15.9652 15.9652 15.9666 15.9666 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 0.0834 0.0834 0.0833 0.0833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1076 0.1008 ( 4304 PWs) bands (ev): -12.0891 -12.0891 -12.0891 -12.0891 -12.0549 -12.0549 -12.0548 -12.0548 -11.1901 -11.1901 -11.1901 -11.1901 -11.1591 -11.1591 -11.1591 -11.1591 -0.5570 -0.5570 -0.5566 -0.5566 -0.2219 -0.2219 -0.2208 -0.2208 0.8051 0.8051 0.8051 0.8051 1.0178 1.0178 1.0182 1.0182 1.6049 1.6049 1.6067 1.6067 2.0942 2.0942 2.0970 2.0970 3.3255 3.3255 3.3296 3.3296 3.4473 3.4473 3.4483 3.4483 3.6776 3.6776 3.6794 3.6794 4.0096 4.0096 4.0096 4.0096 4.6057 4.6057 4.6063 4.6063 4.7950 4.7950 4.7950 4.7950 15.6831 15.6831 15.6843 15.6843 16.0384 16.0384 16.0408 16.0408 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 0.9804 0.9804 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2152 0.0000 ( 4332 PWs) bands (ev): -12.0071 -12.0071 -12.0070 -12.0070 -11.9530 -11.9530 -11.9529 -11.9529 -11.2974 -11.2974 -11.2974 -11.2974 -11.2423 -11.2423 -11.2422 -11.2422 -0.8050 -0.8050 -0.8048 -0.8048 -0.2006 -0.2006 -0.1992 -0.1992 0.5575 0.5575 0.5579 0.5579 0.9699 0.9699 0.9708 0.9708 1.6088 1.6088 1.6094 1.6094 2.2310 2.2310 2.2324 2.2324 3.4056 3.4056 3.4194 3.4194 3.5363 3.5363 3.5476 3.5476 3.9209 3.9209 3.9280 3.9280 4.2509 4.2509 4.2515 4.2515 4.4419 4.4419 4.4457 4.4457 4.9176 4.9176 4.9178 4.9178 15.4024 15.4024 15.4040 15.4040 15.8429 15.8429 15.8433 15.8433 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 0.0060 0.0060 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2152 0.1008 ( 4316 PWs) bands (ev): -11.9943 -11.9943 -11.9943 -11.9943 -11.9673 -11.9673 -11.9672 -11.9672 -11.2829 -11.2829 -11.2829 -11.2829 -11.2553 -11.2553 -11.2553 -11.2553 -0.6756 -0.6756 -0.6752 -0.6752 -0.3712 -0.3712 -0.3704 -0.3704 0.5746 0.5746 0.5747 0.5747 0.8258 0.8258 0.8260 0.8260 1.8556 1.8556 1.8568 1.8568 2.2304 2.2304 2.2324 2.2324 3.4213 3.4213 3.4228 3.4228 3.7020 3.7020 3.7068 3.7068 3.8001 3.8001 3.8039 3.8039 3.9420 3.9420 3.9463 3.9463 4.6731 4.6731 4.6740 4.6740 4.8544 4.8544 4.8545 4.8545 15.6183 15.6183 15.6198 15.6198 15.9060 15.9060 15.9068 15.9068 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 0.3871 0.3871 0.3869 0.3869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3227 0.0000 ( 4312 PWs) bands (ev): -11.9452 -11.9452 -11.9452 -11.9452 -11.9020 -11.9020 -11.9020 -11.9020 -11.3562 -11.3562 -11.3562 -11.3562 -11.2997 -11.2997 -11.2997 -11.2997 -0.8317 -0.8317 -0.8317 -0.8317 -0.3022 -0.3022 -0.3022 -0.3022 0.3881 0.3881 0.3881 0.3881 1.0117 1.0117 1.0117 1.0117 1.8204 1.8204 1.8204 1.8204 1.9841 1.9841 1.9841 1.9841 3.6392 3.6392 3.6392 3.6392 3.8134 3.8134 3.8134 3.8134 3.8623 3.8623 3.8623 3.8623 4.2911 4.2911 4.2911 4.2911 4.4538 4.4538 4.4538 4.4538 4.8345 4.8345 4.8345 4.8345 15.5675 15.5675 15.5675 15.5675 15.7163 15.7163 15.7163 15.7163 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 0.7319 0.7319 0.7319 0.7319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3227 0.1008 ( 4336 PWs) bands (ev): -11.9350 -11.9350 -11.9350 -11.9350 -11.9135 -11.9135 -11.9135 -11.9135 -11.3414 -11.3414 -11.3414 -11.3414 -11.3132 -11.3132 -11.3132 -11.3132 -0.7057 -0.7057 -0.7057 -0.7057 -0.4301 -0.4301 -0.4301 -0.4301 0.4220 0.4220 0.4220 0.4220 0.7248 0.7248 0.7248 0.7248 2.0791 2.0791 2.0791 2.0791 2.2140 2.2140 2.2140 2.2140 3.4427 3.4427 3.4427 3.4427 3.5960 3.5960 3.5960 3.5960 4.0219 4.0219 4.0219 4.0219 4.1599 4.1599 4.1599 4.1599 4.6403 4.6403 4.6403 4.6403 4.7878 4.7878 4.7878 4.7878 15.7574 15.7574 15.7574 15.7574 15.8327 15.8327 15.8327 15.8327 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 0.9883 0.9883 0.9883 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8482 ev ! total energy = -280.05269426 Ry Harris-Foulkes estimate = -280.05269426 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.82507104 Ry hartree contribution = 72.61777676 Ry xc contribution = -70.47725673 Ry ewald contribution = -214.36754555 Ry smearing contrib. (-TS) = -0.00059769 Ry convergence has been achieved in 24 iterations Writing output data file AlO2.save init_run : 2.75s CPU 2.83s WALL ( 1 calls) electrons : 187.81s CPU 190.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.58s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 161.12s CPU 163.81s WALL ( 24 calls) sum_band : 24.86s CPU 25.19s WALL ( 24 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 25 calls) v_h : 0.00s CPU 0.01s WALL ( 25 calls) v_xc : 0.09s CPU 0.08s WALL ( 25 calls) newd : 1.68s CPU 1.67s WALL ( 25 calls) mix_rho : 0.08s CPU 0.07s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.68s WALL ( 2352 calls) cegterg : 153.43s CPU 155.57s WALL ( 1152 calls) Called by sum_band: sum_band:bec : 6.07s CPU 6.14s WALL ( 1152 calls) addusdens : 0.85s CPU 0.86s WALL ( 24 calls) Called by *egterg: h_psi : 87.78s CPU 89.24s WALL ( 4512 calls) s_psi : 9.48s CPU 9.57s WALL ( 4512 calls) g_psi : 0.20s CPU 0.20s WALL ( 3312 calls) cdiaghg : 41.21s CPU 41.58s WALL ( 4464 calls) cegterg:over : 5.90s CPU 5.91s WALL ( 3312 calls) cegterg:upda : 4.25s CPU 4.50s WALL ( 3312 calls) cegterg:last : 1.57s CPU 1.63s WALL ( 1163 calls) cdiaghg:chol : 2.52s CPU 2.46s WALL ( 4464 calls) cdiaghg:inve : 1.48s CPU 1.64s WALL ( 4464 calls) cdiaghg:para : 2.88s CPU 2.87s WALL ( 8928 calls) Called by h_psi: h_psi:vloc : 67.04s CPU 68.28s WALL ( 4512 calls) h_psi:vnl : 20.42s CPU 20.64s WALL ( 4512 calls) add_vuspsi : 10.92s CPU 10.81s WALL ( 4512 calls) General routines calbec : 13.18s CPU 13.54s WALL ( 5664 calls) fft : 0.19s CPU 0.18s WALL ( 759 calls) ffts : 0.04s CPU 0.03s WALL ( 196 calls) fftw : 74.82s CPU 76.20s WALL ( 1044396 calls) interpolate : 0.08s CPU 0.08s WALL ( 196 calls) Parallel routines fft_scatter : 29.42s CPU 29.72s WALL ( 1045351 calls) PWSCF : 3m14.69s CPU 3m20.48s WALL This run was terminated on: 19:33:56 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=