Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 21 13 3 817 377 59 Max 22 14 4 822 404 68 Sum 1027 637 187 39315 18717 3067 bravais-lattice index = 14 lattice parameter (alat) = 6.1957 a.u. unit-cell volume = 306.1638 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 6.195656 celldm(2)= 1.000000 celldm(3)= 1.486488 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 1.486488 ) 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 0.672727 ) PseudoPot. # 1 for O read from file: /home/autes/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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops. (no 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.7432441 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.7432441 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.7432441 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7432441 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7432441 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7432441 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1345453), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2690906), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1345453), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2690906), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1345453), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2690906), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1345453), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2690906), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1345453), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2690906), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1345453), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2690906), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1345453), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2690906), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1345453), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2690906), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1345453), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2690906), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1345453), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2690906), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1345453), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2690906), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1345453), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2690906), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 39315 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 18717 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 102, 40) NL pseudopotentials 0.04 Mb ( 51, 56) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 819) G-vector shells 0.00 Mb ( 400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 102, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.07 Mb ( 56, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000022 0.000000 Initial potential from superposition of free atoms starting charge 31.99815, renormalised to 32.00000 Starting wfc are 36 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 54.5 secs per-process dynamical memory: 19.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 62.6 secs total energy = -318.57259211 Ry Harris-Foulkes estimate = -319.02834612 Ry estimated scf accuracy < 1.10161173 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 2.7 total cpu time spent up to now is 66.1 secs total energy = -318.66981348 Ry Harris-Foulkes estimate = -318.70303790 Ry estimated scf accuracy < 0.09186129 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.7 total cpu time spent up to now is 70.3 secs total energy = -318.71233985 Ry Harris-Foulkes estimate = -318.73354449 Ry estimated scf accuracy < 0.03976355 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.3 total cpu time spent up to now is 74.4 secs total energy = -318.70177615 Ry Harris-Foulkes estimate = -318.76061531 Ry estimated scf accuracy < 0.12362618 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 78.0 secs total energy = -318.72733305 Ry Harris-Foulkes estimate = -318.72748593 Ry estimated scf accuracy < 0.00071688 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 3.6 total cpu time spent up to now is 81.7 secs total energy = -318.72741242 Ry Harris-Foulkes estimate = -318.72744282 Ry estimated scf accuracy < 0.00029287 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-07, avg # of iterations = 1.8 total cpu time spent up to now is 84.2 secs total energy = -318.72736824 Ry Harris-Foulkes estimate = -318.72742466 Ry estimated scf accuracy < 0.00013665 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 87.7 secs total energy = -318.72740287 Ry Harris-Foulkes estimate = -318.72740279 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-10, avg # of iterations = 4.4 total cpu time spent up to now is 92.7 secs total energy = -318.72740374 Ry Harris-Foulkes estimate = -318.72740368 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 3.7 total cpu time spent up to now is 96.7 secs total energy = -318.72740373 Ry Harris-Foulkes estimate = -318.72740387 Ry estimated scf accuracy < 0.00000041 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 100.3 secs total energy = -318.72740379 Ry Harris-Foulkes estimate = -318.72740378 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.9 total cpu time spent up to now is 103.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2357 PWs) bands (ev): -66.5363 -66.5363 -66.5306 -66.5306 -33.4958 -33.4958 -33.4669 -33.4669 -33.2238 -33.2238 -33.1858 -33.1858 -33.1840 -33.1840 -33.1747 -33.1747 -11.2143 -11.2143 -10.2999 -10.2999 1.8105 1.8105 4.3230 4.3230 4.3462 4.3462 4.6920 4.6920 4.7148 4.7148 5.2292 5.2292 8.8749 8.8749 14.0428 14.0428 15.9406 15.9406 19.4867 19.4935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1345 ( 2363 PWs) bands (ev): -66.5357 -66.5357 -66.5312 -66.5312 -33.4931 -33.4931 -33.4694 -33.4694 -33.2204 -33.2204 -33.1879 -33.1879 -33.1848 -33.1848 -33.1757 -33.1757 -11.1321 -11.1321 -10.3930 -10.3930 2.0345 2.0345 4.3566 4.3566 4.3797 4.3797 4.6466 4.6466 4.6779 4.6779 4.6795 4.6795 9.4995 9.4995 13.3721 13.3721 16.6464 16.6464 19.5049 19.5111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2691 ( 2338 PWs) bands (ev): -66.5343 -66.5343 -66.5326 -66.5326 -33.4855 -33.4855 -33.4765 -33.4765 -33.2107 -33.2107 -33.1983 -33.1983 -33.1819 -33.1819 -33.1785 -33.1785 -10.9121 -10.9121 -10.6302 -10.6302 2.6741 2.6741 3.6264 3.6264 4.4466 4.4466 4.4694 4.4694 4.5608 4.5608 4.5833 4.5833 10.7634 10.7634 12.1308 12.1308 18.0524 18.0524 19.7095 19.7102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2351 PWs) bands (ev): -66.5359 -66.5359 -66.5306 -66.5306 -33.4979 -33.4943 -33.4693 -33.4684 -33.2256 -33.2218 -33.1883 -33.1881 -33.1857 -33.1846 -33.1772 -33.1770 -11.1461 -11.1460 -10.2788 -10.2777 1.9305 1.9314 4.0334 4.0351 4.2508 4.2508 4.3388 4.3408 4.7164 4.7165 5.1792 5.1815 9.4457 9.4458 14.3752 14.3807 15.8168 15.8211 18.1374 18.1403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1345 ( 2361 PWs) bands (ev): -66.5354 -66.5354 -66.5311 -66.5311 -33.4950 -33.4919 -33.4716 -33.4711 -33.2221 -33.2187 -33.1905 -33.1900 -33.1863 -33.1862 -33.1778 -33.1777 -11.0673 -11.0673 -10.3661 -10.3651 2.1177 2.1183 4.0099 4.0111 4.2035 4.2052 4.2940 4.2943 4.6689 4.6689 4.9214 4.9221 9.9441 9.9447 13.6123 13.6158 16.5679 16.5710 18.2555 18.2600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2691 ( 2347 PWs) bands (ev): -66.5341 -66.5341 -66.5324 -66.5324 -33.4875 -33.4855 -33.4783 -33.4777 -33.2125 -33.2104 -33.2002 -33.1996 -33.1836 -33.1835 -33.1801 -33.1801 -10.8574 -10.8571 -10.5898 -10.5892 2.6481 2.6482 3.3996 3.3998 4.3218 4.3238 4.4059 4.4061 4.5453 4.5458 4.5792 4.5800 11.0562 11.0577 12.3524 12.3547 17.8003 17.8062 18.4486 18.4576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2369 PWs) bands (ev): -66.5350 -66.5350 -66.5305 -66.5305 -33.4997 -33.4936 -33.4753 -33.4733 -33.2266 -33.2194 -33.1947 -33.1934 -33.1913 -33.1889 -33.1823 -33.1815 -10.9627 -10.9624 -10.2307 -10.2289 2.2704 2.2713 3.2374 3.2395 3.7801 3.7834 4.0769 4.0770 4.7153 4.7154 5.0204 5.0231 10.6535 10.6540 14.8264 14.8324 15.6016 15.6026 16.7720 16.7774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1345 ( 2351 PWs) bands (ev): -66.5346 -66.5346 -66.5309 -66.5309 -33.4972 -33.4919 -33.4771 -33.4758 -33.2236 -33.2173 -33.1972 -33.1957 -33.1906 -33.1899 -33.1819 -33.1817 -10.8942 -10.8940 -10.3019 -10.3003 2.3047 2.3052 3.2254 3.2268 3.7770 3.7800 4.1328 4.1328 4.6488 4.6488 4.9212 4.9223 10.9418 10.9420 13.9540 13.9577 16.3219 16.3225 16.9714 16.9764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2691 ( 2348 PWs) bands (ev): -66.5334 -66.5334 -66.5320 -66.5320 -33.4906 -33.4873 -33.4825 -33.4817 -33.2155 -33.2117 -33.2050 -33.2042 -33.1873 -33.1870 -33.1837 -33.1836 -10.7134 -10.7130 -10.4871 -10.4861 2.4954 2.4956 2.8746 2.8749 4.1315 4.1341 4.2841 4.2842 4.4800 4.4801 4.5985 4.5997 11.7090 11.7104 12.7714 12.7739 17.0807 17.0844 17.3140 17.3188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2341 PWs) bands (ev): -66.5338 -66.5338 -66.5305 -66.5305 -33.5003 -33.4935 -33.4825 -33.4794 -33.2258 -33.2167 -33.2039 -33.1995 -33.1973 -33.1955 -33.1861 -33.1853 -10.7249 -10.7242 -10.1970 -10.1950 2.4585 2.4591 2.7765 2.7769 3.2942 3.3005 3.9097 3.9098 4.6876 4.6882 4.7435 4.7462 11.9193 11.9207 14.3334 14.3350 15.0947 15.0951 16.8722 16.8754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1345 ( 2347 PWs) bands (ev): -66.5335 -66.5335 -66.5308 -66.5308 -33.4985 -33.4927 -33.4838 -33.4816 -33.2239 -33.2164 -33.2062 -33.2032 -33.1951 -33.1940 -33.1856 -33.1853 -10.6725 -10.6721 -10.2451 -10.2434 2.2326 2.2328 2.7533 2.7539 3.5165 3.5205 3.9766 3.9767 4.6060 4.6061 4.7800 4.7816 11.9834 11.9845 13.7680 13.7699 15.6151 15.6163 16.8799 16.8828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2691 ( 2345 PWs) bands (ev): -66.5327 -66.5327 -66.5317 -66.5317 -33.4936 -33.4903 -33.4871 -33.4868 -33.2185 -33.2145 -33.2108 -33.2107 -33.1906 -33.1902 -33.1868 -33.1867 -10.5371 -10.5369 -10.3737 -10.3727 2.1594 2.1597 2.3860 2.3865 4.1212 4.1237 4.1599 4.1603 4.3982 4.3982 4.6191 4.6197 12.3110 12.3111 12.9648 12.9658 16.3269 16.3277 16.7930 16.7944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2334 PWs) bands (ev): -66.5328 -66.5328 -66.5307 -66.5307 -33.4986 -33.4951 -33.4867 -33.4847 -33.2225 -33.2169 -33.2097 -33.2059 -33.2003 -33.1996 -33.1881 -33.1878 -10.5305 -10.5299 -10.2085 -10.2074 2.0299 2.0301 2.9810 2.9849 3.2715 3.2788 3.8113 3.8113 4.4086 4.4112 4.6662 4.6663 12.8848 12.8870 13.6881 13.6908 14.7468 14.7479 16.4063 16.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1345 ( 2337 PWs) bands (ev): -66.5326 -66.5326 -66.5309 -66.5309 -33.4976 -33.4947 -33.4878 -33.4863 -33.2219 -33.2174 -33.2121 -33.2095 -33.1972 -33.1966 -33.1878 -33.1877 -10.4956 -10.4951 -10.2347 -10.2338 1.9156 1.9157 2.6190 2.6190 3.6236 3.6259 3.8839 3.8839 4.5686 4.5691 4.5950 4.5957 12.7426 12.7449 13.2682 13.2705 15.4349 15.4363 16.4637 16.4665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2691 ( 2341 PWs) bands (ev): -66.5321 -66.5321 -66.5314 -66.5314 -33.4946 -33.4930 -33.4904 -33.4902 -33.2196 -33.2175 -33.2155 -33.2151 -33.1920 -33.1919 -33.1886 -33.1886 -10.4078 -10.4078 -10.3080 -10.3076 1.8723 1.8724 2.1239 2.1241 4.0811 4.0811 4.2098 4.2106 4.3439 4.3439 4.6138 4.6138 12.6402 12.6412 12.8897 12.8902 16.1550 16.1554 16.4713 16.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2361 PWs) bands (ev): -66.5353 -66.5353 -66.5305 -66.5305 -33.4993 -33.4937 -33.4734 -33.4717 -33.2264 -33.2200 -33.1923 -33.1922 -33.1893 -33.1874 -33.1811 -33.1804 -11.0202 -11.0200 -10.2440 -10.2423 2.1611 2.1622 3.5756 3.5765 3.7279 3.7308 4.2732 4.2744 4.6519 4.6521 5.0754 5.0782 10.3143 10.3146 14.7883 14.7960 15.7302 15.7355 16.9170 16.9197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1345 ( 2356 PWs) bands (ev): -66.5348 -66.5348 -66.5310 -66.5310 -33.4967 -33.4917 -33.4754 -33.4743 -33.2232 -33.2177 -33.1949 -33.1939 -33.1890 -33.1890 -33.1809 -33.1807 -10.9483 -10.9482 -10.3204 -10.3190 2.2594 2.2601 3.4481 3.4489 3.8678 3.8707 4.2212 4.2215 4.5903 4.5904 4.9549 4.9558 10.6609 10.6613 13.9122 13.9163 16.5119 16.5147 17.1001 17.1035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2691 ( 2353 PWs) bands (ev): -66.5336 -66.5336 -66.5322 -66.5322 -33.4898 -33.4867 -33.4812 -33.4804 -33.2146 -33.2113 -33.2034 -33.2026 -33.1863 -33.1861 -33.1827 -33.1826 -10.7579 -10.7576 -10.5181 -10.5172 2.5656 2.5658 3.0338 3.0340 4.2034 4.2061 4.2610 4.2610 4.4478 4.4480 4.6414 4.6430 11.5340 11.5357 12.6791 12.6819 17.3991 17.4044 17.4832 17.4887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2355 PWs) bands (ev): -66.5342 -66.5342 -66.5305 -66.5305 -33.5004 -33.4933 -33.4801 -33.4773 -33.2262 -33.2175 -33.1999 -33.1977 -33.1951 -33.1935 -33.1855 -33.1845 -10.8084 -10.8078 -10.2036 -10.2016 2.5719 2.5730 2.8240 2.8260 3.3623 3.3671 4.0176 4.0191 4.5718 4.5735 4.8583 4.8618 11.5286 11.5294 14.6026 14.6040 15.5751 15.5759 16.5042 16.5063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1345 ( 2347 PWs) bands (ev): -66.5338 -66.5338 -66.5308 -66.5308 -33.4984 -33.4922 -33.4814 -33.4796 -33.2239 -33.2166 -33.2026 -33.2004 -33.1937 -33.1930 -33.1849 -33.1845 -10.7498 -10.7495 -10.2603 -10.2585 2.3965 2.3969 2.8192 2.8202 3.6223 3.6262 3.9776 3.9786 4.4800 4.4806 4.8810 4.8824 11.6896 11.6900 13.9804 13.9822 15.9359 15.9379 16.7527 16.7547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2691 ( 2349 PWs) bands (ev): -66.5329 -66.5329 -66.5318 -66.5318 -33.4929 -33.4893 -33.4854 -33.4849 -33.2176 -33.2139 -33.2081 -33.2079 -33.1899 -33.1896 -33.1860 -33.1860 -10.5971 -10.5968 -10.4100 -10.4089 2.3553 2.3558 2.5621 2.5628 3.9906 3.9923 4.1613 4.1620 4.3385 4.3405 4.7111 4.7126 12.1955 12.1961 13.0129 13.0142 16.5335 16.5353 16.9255 16.9263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2333 PWs) bands (ev): -66.5331 -66.5331 -66.5306 -66.5306 -33.5000 -33.4934 -33.4861 -33.4830 -33.2239 -33.2151 -33.2083 -33.2031 -33.2005 -33.1987 -33.1888 -33.1880 -10.5852 -10.5844 -10.1984 -10.1966 2.2467 2.2474 3.0133 3.0256 3.1845 3.2017 3.7490 3.7510 4.4946 4.5111 4.5395 4.5556 12.6480 12.6498 14.0090 14.0120 14.9429 14.9456 16.6625 16.6676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1345 ( 2335 PWs) bands (ev): -66.5328 -66.5328 -66.5309 -66.5309 -33.4987 -33.4931 -33.4870 -33.4848 -33.2229 -33.2161 -33.2105 -33.2067 -33.1971 -33.1962 -33.1882 -33.1878 -10.5447 -10.5441 -10.2314 -10.2298 2.1279 2.1284 2.6682 2.6691 3.5218 3.5254 3.8616 3.8658 4.3763 4.3776 4.7155 4.7173 12.6119 12.6137 13.6314 13.6338 15.4014 15.4046 16.6723 16.6780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2691 ( 2343 PWs) bands (ev): -66.5322 -66.5322 -66.5315 -66.5315 -33.4952 -33.4922 -33.4893 -33.4887 -33.2202 -33.2177 -33.2132 -33.2116 -33.1925 -33.1922 -33.1885 -33.1884 -10.4417 -10.4416 -10.3219 -10.3211 2.0599 2.0605 2.2622 2.2630 3.7722 3.7739 4.0719 4.0725 4.3893 4.3924 4.7389 4.7400 12.7135 12.7148 13.1070 13.1080 16.0523 16.0553 16.5281 16.5329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2340 PWs) bands (ev): -66.5325 -66.5325 -66.5308 -66.5308 -33.4988 -33.4949 -33.4871 -33.4867 -33.2193 -33.2187 -33.2085 -33.2080 -33.2026 -33.2004 -33.1900 -33.1894 -10.4700 -10.4697 -10.2209 -10.2203 2.0413 2.0422 3.0079 3.0081 3.4116 3.4171 3.6542 3.6626 4.2965 4.3001 4.4884 4.4925 13.2200 13.2204 13.6479 13.6501 14.7863 14.7873 16.2671 16.2696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1345 ( 2335 PWs) bands (ev): -66.5323 -66.5323 -66.5310 -66.5310 -33.4981 -33.4944 -33.4884 -33.4877 -33.2200 -33.2188 -33.2130 -33.2097 -33.1980 -33.1975 -33.1896 -33.1891 -10.4415 -10.4413 -10.2396 -10.2391 1.9559 1.9564 2.6567 2.6569 3.4575 3.4602 3.9566 3.9615 4.3101 4.3114 4.6020 4.6037 13.1858 13.1863 13.2039 13.2055 15.4120 15.4139 16.2885 16.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2691 ( 2342 PWs) bands (ev): -66.5319 -66.5319 -66.5314 -66.5314 -33.4959 -33.4936 -33.4912 -33.4900 -33.2211 -33.2195 -33.2154 -33.2129 -33.1933 -33.1932 -33.1895 -33.1894 -10.3713 -10.3713 -10.2940 -10.2937 1.9240 1.9242 2.1662 2.1664 3.6879 3.6894 4.0223 4.0230 4.4530 4.4559 4.7338 4.7348 12.9379 12.9392 13.0487 13.0491 16.0372 16.0409 16.2709 16.2750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2332 PWs) bands (ev): -66.5332 -66.5332 -66.5306 -66.5306 -33.5006 -33.4928 -33.4857 -33.4824 -33.2241 -33.2147 -33.2063 -33.2028 -33.1994 -33.1991 -33.1896 -33.1887 -10.6070 -10.6062 -10.1947 -10.1927 2.4595 2.4597 2.9320 2.9431 3.1745 3.1903 3.7754 3.7782 4.3007 4.3011 4.5936 4.5979 12.5934 12.5945 14.1619 14.1631 15.1883 15.1893 16.7313 16.7397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1345 ( 2336 PWs) bands (ev): -66.5329 -66.5329 -66.5309 -66.5308 -33.4992 -33.4925 -33.4865 -33.4842 -33.2229 -33.2160 -33.2089 -33.2053 -33.1970 -33.1964 -33.1889 -33.1884 -10.5644 -10.5637 -10.2303 -10.2286 2.4329 2.4330 2.5174 2.5179 3.6086 3.6092 3.7398 3.7438 4.1964 4.1970 4.7626 4.7644 12.6317 12.6328 13.8674 13.8684 15.4027 15.4028 16.7293 16.7368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2691 ( 2344 PWs) bands (ev): -66.5323 -66.5323 -66.5315 -66.5315 -33.4955 -33.4922 -33.4883 -33.4882 -33.2204 -33.2181 -33.2114 -33.2098 -33.1931 -33.1929 -33.1887 -33.1886 -10.4554 -10.4553 -10.3278 -10.3268 2.2804 2.2805 2.3189 2.3189 3.5907 3.5910 3.8329 3.8332 4.4494 4.4524 4.7991 4.8000 12.8404 12.8414 13.3001 13.3009 15.9473 15.9501 16.5128 16.5186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2322 PWs) bands (ev): -66.5322 -66.5322 -66.5309 -66.5309 -33.5000 -33.4924 -33.4889 -33.4868 -33.2199 -33.2140 -33.2101 -33.2065 -33.2041 -33.2017 -33.1926 -33.1919 -10.4325 -10.4315 -10.2294 -10.2279 2.2341 2.2351 3.0683 3.0744 3.3941 3.4034 3.5534 3.5651 4.1201 4.1265 4.2660 4.2742 13.3538 13.3549 13.8008 13.8028 15.0780 15.0792 16.2549 16.2593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1345 ( 2335 PWs) bands (ev): -66.5321 -66.5321 -66.5311 -66.5311 -33.4994 -33.4928 -33.4895 -33.4879 -33.2206 -33.2170 -33.2137 -33.2078 -33.1990 -33.1985 -33.1920 -33.1914 -10.4081 -10.4073 -10.2435 -10.2423 2.2268 2.2275 2.7093 2.7105 3.1734 3.1748 3.9107 3.9124 4.0852 4.0887 4.5713 4.5737 13.3439 13.3458 13.6847 13.6875 15.2695 15.2719 16.2156 16.2213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2691 ( 2330 PWs) bands (ev): -66.5318 -66.5318 -66.5314 -66.5314 -33.4973 -33.4944 -33.4903 -33.4896 -33.2225 -33.2215 -33.2128 -33.2101 -33.1955 -33.1954 -33.1904 -33.1902 -10.3488 -10.3486 -10.2858 -10.2852 2.1970 2.1976 2.3410 2.3417 3.2122 3.2128 3.5619 3.5621 4.6062 4.6085 4.8055 4.8058 13.3659 13.3682 13.5007 13.5031 15.6272 15.6315 15.9988 16.0050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2352 PWs) bands (ev): -66.5315 -66.5315 -66.5315 -66.5315 -33.5003 -33.4908 -33.4899 -33.4899 -33.2166 -33.2131 -33.2131 -33.2067 -33.2045 -33.2045 -33.1945 -33.1945 -10.3086 -10.3062 -10.3052 -10.3052 2.2939 2.2939 3.1733 3.1798 3.1926 3.1926 3.8791 3.8791 3.9260 3.9355 3.9355 3.9387 13.5826 13.5826 13.7114 13.7114 15.6550 15.6608 15.6674 15.6674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1345 ( 2343 PWs) bands (ev): -66.5315 -66.5315 -66.5315 -66.5315 -33.4998 -33.4922 -33.4900 -33.4900 -33.2184 -33.2184 -33.2152 -33.2072 -33.1997 -33.1997 -33.1938 -33.1938 -10.3028 -10.3008 -10.2997 -10.2997 2.4175 2.4175 2.8164 2.8178 2.8286 2.8286 3.6916 3.6916 4.3338 4.3403 4.3431 4.3431 13.6357 13.6357 13.7844 13.7844 15.5770 15.5815 15.5872 15.5872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2691 ( 2337 PWs) bands (ev): -66.5315 -66.5315 -66.5315 -66.5315 -33.4983 -33.4954 -33.4901 -33.4901 -33.2234 -33.2234 -33.2119 -33.2089 -33.1973 -33.1973 -33.1910 -33.1910 -10.2932 -10.2925 -10.2907 -10.2907 2.4769 2.4770 2.4867 2.4867 2.7629 2.7629 3.2437 3.2437 4.7515 4.7536 4.7607 4.7607 13.7570 13.7570 13.8398 13.8398 15.4413 15.4429 15.4475 15.4475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2529 ev ! total energy = -318.72740380 Ry Harris-Foulkes estimate = -318.72740379 Ry estimated scf accuracy < 7.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -212.76504977 Ry hartree contribution = 113.97442566 Ry xc contribution = -50.61203352 Ry ewald contribution = -169.32474617 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file MgO.save init_run : 4.47s CPU 23.34s WALL ( 1 calls) electrons : 45.90s CPU 52.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 4.50s WALL ( 1 calls) potinit : 0.72s CPU 2.67s WALL ( 1 calls) Called by electrons: c_bands : 40.36s CPU 40.84s WALL ( 12 calls) sum_band : 4.26s CPU 4.64s WALL ( 12 calls) v_of_rho : 0.45s CPU 1.20s WALL ( 13 calls) v_h : 0.02s CPU 0.04s WALL ( 13 calls) v_xc : 0.42s CPU 0.68s WALL ( 13 calls) newd : 0.25s CPU 1.32s WALL ( 13 calls) mix_rho : 0.43s CPU 1.62s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.10s WALL ( 900 calls) cegterg : 39.42s CPU 39.66s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.27s WALL ( 432 calls) addusdens : 0.11s CPU 0.11s WALL ( 12 calls) Called by *egterg: h_psi : 17.70s CPU 19.38s WALL ( 1904 calls) s_psi : 0.77s CPU 0.91s WALL ( 1904 calls) g_psi : 0.02s CPU 0.05s WALL ( 1436 calls) cdiaghg : 13.17s CPU 13.26s WALL ( 1868 calls) cegterg:over : 3.65s CPU 3.20s WALL ( 1436 calls) cegterg:upda : 0.16s CPU 0.55s WALL ( 1436 calls) cegterg:last : 0.09s CPU 0.22s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 14.84s CPU 15.82s WALL ( 1904 calls) h_psi:vnl : 2.85s CPU 3.50s WALL ( 1904 calls) add_vuspsi : 0.24s CPU 0.76s WALL ( 1904 calls) General routines calbec : 3.43s CPU 3.26s WALL ( 2336 calls) fft : 0.92s CPU 2.37s WALL ( 387 calls) ffts : 0.09s CPU 0.17s WALL ( 100 calls) fftw : 16.61s CPU 17.09s WALL ( 219996 calls) interpolate : 0.32s CPU 0.43s WALL ( 100 calls) Parallel routines fft_scatter : 13.84s CPU 14.23s WALL ( 220483 calls) PWSCF : 0m55.08s CPU 1m51.30s WALL This run was terminated on: 17:31:20 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=