Program PWSCF v.5.1.1 starts on 19Jul2015 at 22:41:58 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 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 25 14 4 974 422 68 Max 26 15 5 984 441 73 Sum 1225 709 213 46833 20671 3331 bravais-lattice index = 14 lattice parameter (alat) = 6.8863 a.u. unit-cell volume = 475.0802 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.886328 celldm(2)= 1.000000 celldm(3)= 1.454802 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.454802 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.687379 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Zr 12.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7274009 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7274009 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7274009 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7274009 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7274009 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7274009 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7274009 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7274009 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1374758), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2749515), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1374758), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2749515), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1374758), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2749515), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1374758), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2749515), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1374758), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2749515), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1374758), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2749515), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1374758), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2749515), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1374758), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2749515), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1374758), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2749515), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1374758), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2749515), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 46833 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 20671 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 106, 58) NL pseudopotentials 0.10 Mb ( 53, 124) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 975) G-vector shells 0.00 Mb ( 500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 106, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.99567, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 39.2 secs per-process dynamical memory: 31.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 46.3 secs total energy = -328.88804516 Ry Harris-Foulkes estimate = -329.91747398 Ry estimated scf accuracy < 2.37528885 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 3.0 total cpu time spent up to now is 53.2 secs total energy = -329.33907870 Ry Harris-Foulkes estimate = -329.34942378 Ry estimated scf accuracy < 0.07344938 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 5.7 total cpu time spent up to now is 64.4 secs total energy = -329.37211747 Ry Harris-Foulkes estimate = -329.37997069 Ry estimated scf accuracy < 0.03460504 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 1.2 total cpu time spent up to now is 68.8 secs total energy = -329.37634608 Ry Harris-Foulkes estimate = -329.37536622 Ry estimated scf accuracy < 0.00721328 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 4.4 total cpu time spent up to now is 78.0 secs total energy = -329.37196377 Ry Harris-Foulkes estimate = -329.38261258 Ry estimated scf accuracy < 0.02157867 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 4.0 total cpu time spent up to now is 87.2 secs total energy = -329.37718161 Ry Harris-Foulkes estimate = -329.37781557 Ry estimated scf accuracy < 0.00145753 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 1.6 total cpu time spent up to now is 91.8 secs total energy = -329.37726413 Ry Harris-Foulkes estimate = -329.37730001 Ry estimated scf accuracy < 0.00022599 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 4.2 total cpu time spent up to now is 100.4 secs total energy = -329.37747035 Ry Harris-Foulkes estimate = -329.37748022 Ry estimated scf accuracy < 0.00006486 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 1.1 total cpu time spent up to now is 104.7 secs total energy = -329.37745189 Ry Harris-Foulkes estimate = -329.37747114 Ry estimated scf accuracy < 0.00004445 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 3.7 total cpu time spent up to now is 110.7 secs total energy = -329.37745914 Ry Harris-Foulkes estimate = -329.37745848 Ry estimated scf accuracy < 0.00000217 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 5.0 total cpu time spent up to now is 120.3 secs total energy = -329.37746353 Ry Harris-Foulkes estimate = -329.37746359 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 4.1 total cpu time spent up to now is 130.2 secs total energy = -329.37746361 Ry Harris-Foulkes estimate = -329.37746367 Ry estimated scf accuracy < 0.00000046 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 134.5 secs total energy = -329.37746361 Ry Harris-Foulkes estimate = -329.37746362 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 138.7 secs total energy = -329.37746358 Ry Harris-Foulkes estimate = -329.37746361 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 143.0 secs total energy = -329.37746355 Ry Harris-Foulkes estimate = -329.37746359 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 4.0 total cpu time spent up to now is 150.1 secs total energy = -329.37746357 Ry Harris-Foulkes estimate = -329.37746357 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 5.3 total cpu time spent up to now is 158.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2589 PWs) bands (ev): -37.0082 -37.0082 -36.9668 -36.9668 -16.3486 -16.3486 -16.1117 -16.1117 -14.7617 -14.7617 -14.4523 -14.4523 -14.3524 -14.3524 -14.3212 -14.3212 -6.7864 -6.7864 -5.6277 -5.6277 -5.1479 -5.1479 -4.8072 -4.8072 5.9458 5.9458 6.1638 6.1638 6.3305 6.3305 6.3412 6.3412 8.2114 8.2114 8.2942 8.2942 9.2483 9.2483 9.2642 9.2642 9.8123 9.8123 10.4123 10.4123 10.4871 10.4871 10.4937 10.4937 14.5228 14.5228 15.0201 15.0201 15.6163 15.6163 15.8031 15.8031 16.9193 16.9194 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 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 0.1375 ( 2578 PWs) bands (ev): -37.0043 -37.0043 -36.9707 -36.9707 -16.3255 -16.3255 -16.1339 -16.1339 -14.7282 -14.7282 -14.4399 -14.4399 -14.3980 -14.3980 -14.3338 -14.3338 -6.6403 -6.6403 -5.5555 -5.5555 -5.3252 -5.3252 -4.8874 -4.8874 6.2313 6.2313 6.4347 6.4347 6.4409 6.4409 6.5044 6.5044 7.8375 7.8375 7.8902 7.8902 9.3008 9.3008 9.5727 9.5727 9.5779 9.5779 9.8645 9.8645 10.5090 10.5090 10.5178 10.5178 14.6133 14.6133 15.1637 15.1637 15.4950 15.4950 15.7788 15.7788 17.3578 17.3578 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 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 0.2750 ( 2622 PWs) bands (ev): -36.9941 -36.9941 -36.9813 -36.9813 -16.2657 -16.2657 -16.1924 -16.1924 -14.6357 -14.6357 -14.5101 -14.5101 -14.4073 -14.4073 -14.3668 -14.3668 -6.2528 -6.2528 -5.7556 -5.7556 -5.3595 -5.3595 -5.1028 -5.1028 6.7235 6.7235 6.7287 6.7287 7.0361 7.0361 7.2746 7.2746 7.2981 7.2981 7.4177 7.4177 8.1788 8.1788 8.6609 8.6609 9.9137 9.9137 9.9194 9.9194 10.5524 10.5524 10.5561 10.5561 14.8620 14.8620 15.1969 15.1969 15.4868 15.4868 15.7274 15.7274 18.2809 18.2809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2601 PWs) bands (ev): -37.0037 -37.0037 -36.9662 -36.9662 -16.3490 -16.3490 -16.1373 -16.1373 -14.7579 -14.7579 -14.4851 -14.4851 -14.3959 -14.3959 -14.3456 -14.3456 -6.6170 -6.6170 -5.5651 -5.5651 -5.1676 -5.1676 -4.8680 -4.8680 5.8535 5.8535 6.2428 6.2428 6.4605 6.4605 6.8977 6.8977 8.0233 8.0233 8.2552 8.2552 9.0908 9.0908 9.1582 9.1582 9.8487 9.8487 10.1345 10.1345 10.3684 10.3684 10.4657 10.4657 14.8382 14.8382 15.1278 15.1278 15.6417 15.6417 15.6614 15.6614 17.0286 17.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1375 ( 2597 PWs) bands (ev): -37.0001 -37.0001 -36.9698 -36.9698 -16.3300 -16.3300 -16.1573 -16.1573 -14.7302 -14.7302 -14.4730 -14.4730 -14.4392 -14.4392 -14.3487 -14.3487 -6.4912 -6.4912 -5.5198 -5.5198 -5.3084 -5.3084 -4.9321 -4.9321 6.1043 6.1043 6.4477 6.4477 6.5466 6.5466 7.0944 7.0944 7.7762 7.7762 7.8553 7.8553 9.2185 9.2185 9.4437 9.4437 9.5653 9.5653 9.8984 9.8984 10.1812 10.1812 10.4019 10.4019 14.8751 14.8751 15.2267 15.2267 15.5262 15.5262 15.6868 15.6868 17.3619 17.3619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2750 ( 2603 PWs) bands (ev): -36.9908 -36.9908 -36.9792 -36.9792 -16.2816 -16.2816 -16.2074 -16.2074 -14.6578 -14.6578 -14.5379 -14.5379 -14.4296 -14.4296 -14.3762 -14.3762 -6.1562 -6.1562 -5.7286 -5.7286 -5.3145 -5.3145 -5.1060 -5.1060 6.6150 6.6150 6.7974 6.7974 6.9017 6.9017 7.2937 7.2937 7.4811 7.4811 7.7769 7.7769 8.3510 8.3510 8.8441 8.8441 9.6631 9.6631 9.8045 9.8045 10.2577 10.2577 10.4056 10.4056 14.9715 14.9715 15.3018 15.3018 15.4396 15.4396 15.7061 15.7061 17.7573 17.7573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2589 PWs) bands (ev): -36.9921 -36.9921 -36.9660 -36.9660 -16.3488 -16.3488 -16.2048 -16.2048 -14.7577 -14.7577 -14.5350 -14.5350 -14.5132 -14.5132 -14.3737 -14.3737 -6.2152 -6.2152 -5.4885 -5.4885 -5.1992 -5.1992 -4.9876 -4.9876 6.1303 6.1303 6.4076 6.4076 6.8210 6.8210 7.4985 7.4985 7.9974 7.9974 8.2824 8.2824 8.6477 8.6477 8.8208 8.8208 9.4326 9.4326 9.8049 9.8049 10.2964 10.2964 10.5212 10.5212 15.1176 15.1176 15.2794 15.2794 15.3909 15.3909 15.7171 15.7171 17.1002 17.1002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1375 ( 2595 PWs) bands (ev): -36.9896 -36.9896 -36.9685 -36.9685 -16.3393 -16.3393 -16.2197 -16.2197 -14.7463 -14.7463 -14.5644 -14.5644 -14.4925 -14.4925 -14.3701 -14.3701 -6.1549 -6.1549 -5.5645 -5.5645 -5.1869 -5.1869 -5.0049 -5.0049 6.3152 6.3152 6.5595 6.5595 6.8522 6.8522 7.5405 7.5405 7.8024 7.8024 8.0605 8.0605 8.8682 8.8682 9.1271 9.1271 9.5282 9.5282 9.5844 9.5844 9.9388 9.9388 10.3210 10.3210 15.0973 15.0973 15.2689 15.2689 15.4317 15.4317 15.6416 15.6416 16.9744 16.9744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2750 ( 2589 PWs) bands (ev): -36.9831 -36.9831 -36.9750 -36.9750 -16.3151 -16.3151 -16.2524 -16.2524 -14.7175 -14.7175 -14.6186 -14.6186 -14.4458 -14.4458 -14.3815 -14.3815 -5.9889 -5.9889 -5.7597 -5.7597 -5.1477 -5.1477 -5.0481 -5.0481 6.6711 6.6711 6.8160 6.8160 6.9843 6.9843 7.3151 7.3151 7.7470 7.7470 8.3349 8.3349 8.7582 8.7582 9.0426 9.0426 9.2369 9.2369 9.5348 9.5348 9.6907 9.6907 10.1695 10.1695 15.0558 15.0558 15.1412 15.1412 15.5318 15.5318 15.5672 15.5672 17.0476 17.0476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2581 PWs) bands (ev): -36.9790 -36.9790 -36.9697 -36.9697 -16.3337 -16.3337 -16.2831 -16.2831 -14.7427 -14.7427 -14.6670 -14.6670 -14.4817 -14.4817 -14.4230 -14.4230 -5.8121 -5.8121 -5.5664 -5.5664 -5.1773 -5.1773 -5.0843 -5.0843 6.4900 6.4900 6.5143 6.5143 7.3730 7.3730 7.6271 7.6271 8.0285 8.0285 8.2707 8.2707 8.4436 8.4436 8.8152 8.8152 8.8559 8.8559 9.4891 9.4891 10.3771 10.3771 10.4951 10.4951 14.9208 14.9208 14.9637 14.9637 15.7273 15.7273 15.7868 15.7868 16.7651 16.7651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1375 ( 2588 PWs) bands (ev): -36.9781 -36.9781 -36.9706 -36.9706 -16.3341 -16.3341 -16.2914 -16.2914 -14.7463 -14.7463 -14.6835 -14.6835 -14.4596 -14.4596 -14.4089 -14.4089 -5.8581 -5.8581 -5.6843 -5.6843 -5.0831 -5.0831 -5.0239 -5.0239 6.6157 6.6157 6.6322 6.6322 7.2801 7.2801 7.6507 7.6507 7.7420 7.7420 8.3448 8.3448 8.8064 8.8064 8.8767 8.8767 9.0114 9.0114 9.3233 9.3233 10.1322 10.1322 10.2808 10.2808 14.9102 14.9102 15.0580 15.0580 15.5242 15.5242 15.6783 15.6783 16.6861 16.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2750 ( 2581 PWs) bands (ev): -36.9757 -36.9757 -36.9728 -36.9728 -16.3325 -16.3325 -16.3073 -16.3073 -14.7479 -14.7479 -14.7095 -14.7095 -14.4208 -14.4208 -14.3941 -14.3941 -5.9026 -5.9026 -5.8404 -5.8404 -4.9802 -4.9802 -4.9413 -4.9413 6.8424 6.8424 6.8599 6.8599 7.1943 7.1943 7.3096 7.3096 8.0253 8.0253 8.4695 8.4695 8.7565 8.7565 8.9415 8.9415 9.2814 9.2814 9.2983 9.2983 9.6336 9.6336 9.9895 9.9895 14.9409 14.9409 15.1327 15.1327 15.2347 15.2347 15.4707 15.4707 16.6771 16.6771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2595 PWs) bands (ev): -36.9993 -36.9993 -36.9654 -36.9654 -16.3514 -16.3514 -16.1611 -16.1611 -14.7515 -14.7515 -14.5216 -14.5216 -14.4352 -14.4352 -14.3699 -14.3699 -6.4501 -6.4501 -5.4929 -5.4929 -5.1901 -5.1901 -4.9303 -4.9303 5.9127 5.9127 6.3401 6.3401 6.5523 6.5523 7.2972 7.2972 7.6997 7.6997 8.3891 8.3891 8.6798 8.6798 9.0951 9.0951 9.7387 9.7387 10.0939 10.0939 10.4499 10.4499 10.5153 10.5153 15.0289 15.0289 15.2578 15.2578 15.5952 15.5952 15.6416 15.6416 17.0966 17.0966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1375 ( 2597 PWs) bands (ev): -36.9961 -36.9961 -36.9686 -36.9686 -16.3356 -16.3356 -16.1788 -16.1788 -14.7292 -14.7292 -14.5143 -14.5143 -14.4655 -14.4655 -14.3724 -14.3724 -6.3404 -6.3404 -5.4477 -5.4477 -5.3226 -5.3226 -4.9812 -4.9812 6.1490 6.1490 6.5257 6.5257 6.5953 6.5953 7.4170 7.4170 7.6487 7.6487 7.9324 7.9324 8.9513 8.9513 9.2359 9.2359 9.6198 9.6198 9.8403 9.8403 10.1611 10.1611 10.4330 10.4330 15.0597 15.0597 15.3313 15.3313 15.5225 15.5225 15.6339 15.6339 17.3990 17.3990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2750 ( 2596 PWs) bands (ev): -36.9876 -36.9876 -36.9771 -36.9771 -16.2965 -16.2965 -16.2208 -16.2208 -14.6704 -14.6704 -14.5684 -14.5684 -14.4489 -14.4489 -14.3988 -14.3988 -6.0470 -6.0470 -5.6667 -5.6667 -5.3001 -5.3001 -5.1236 -5.1236 6.6891 6.6891 6.7205 6.7205 6.8401 6.8401 7.3164 7.3164 7.5754 7.5754 8.1449 8.1449 8.4387 8.4387 9.0400 9.0400 9.4287 9.4287 9.4459 9.4459 10.1854 10.1854 10.3465 10.3465 15.1345 15.1345 15.2685 15.2685 15.5425 15.5425 15.6581 15.6581 17.6982 17.6991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2578 PWs) bands (ev): -36.9882 -36.9882 -36.9647 -36.9647 -16.3561 -16.3561 -16.2239 -16.2239 -14.7512 -14.7512 -14.5671 -14.5671 -14.5502 -14.5502 -14.3983 -14.3983 -6.0554 -6.0554 -5.3959 -5.3959 -5.2273 -5.2273 -5.0498 -5.0498 6.2637 6.2637 6.5462 6.5462 6.8832 6.8832 7.1244 7.1244 7.9606 7.9606 8.2319 8.2319 8.5482 8.5482 8.7329 8.7329 9.6046 9.6046 10.0603 10.0603 10.3295 10.3295 10.5514 10.5514 15.2681 15.2681 15.3104 15.3104 15.5109 15.5109 15.6489 15.6489 17.0556 17.0556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1375 ( 2587 PWs) bands (ev): -36.9860 -36.9860 -36.9669 -36.9669 -16.3478 -16.3478 -16.2361 -16.2361 -14.7433 -14.7433 -14.5920 -14.5920 -14.5278 -14.5278 -14.3997 -14.3997 -6.0013 -6.0013 -5.4690 -5.4690 -5.2121 -5.2121 -5.0620 -5.0620 6.4415 6.4415 6.6511 6.6511 6.8530 6.8530 7.2248 7.2248 7.8240 7.8240 8.3283 8.3283 8.4996 8.4996 8.9417 8.9417 9.6907 9.6907 9.7188 9.7188 10.1042 10.1042 10.3538 10.3538 15.2154 15.2154 15.3615 15.3615 15.4919 15.4919 15.6305 15.6305 16.9907 16.9907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2750 ( 2586 PWs) bands (ev): -36.9801 -36.9801 -36.9728 -36.9728 -16.3285 -16.3285 -16.2617 -16.2617 -14.7199 -14.7199 -14.6384 -14.6384 -14.4843 -14.4843 -14.4135 -14.4135 -5.8531 -5.8531 -5.6470 -5.6470 -5.1756 -5.1756 -5.0944 -5.0944 6.7615 6.7615 6.7738 6.7738 6.9105 6.9105 7.3292 7.3292 7.7754 7.7754 8.5926 8.5926 8.6908 8.6908 8.8837 8.8837 9.1129 9.1129 9.4307 9.4307 9.8928 9.8928 10.1924 10.1924 15.1476 15.1476 15.3384 15.3384 15.4105 15.4105 15.7201 15.7201 17.0519 17.0519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2578 PWs) bands (ev): -36.9760 -36.9760 -36.9675 -36.9675 -16.3487 -16.3487 -16.2943 -16.2943 -14.7494 -14.7494 -14.6784 -14.6784 -14.5342 -14.5342 -14.4349 -14.4349 -5.6720 -5.6720 -5.4549 -5.4549 -5.2174 -5.2174 -5.1261 -5.1261 6.6048 6.6048 6.6316 6.6316 7.0816 7.0816 7.4326 7.4326 7.4683 7.4683 8.1077 8.1077 8.6885 8.6885 9.2024 9.2024 9.2190 9.2190 9.7814 9.7814 10.3365 10.3365 10.4832 10.4832 15.0876 15.0876 15.1181 15.1181 15.6843 15.6843 15.6989 15.6989 16.7988 16.7988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1375 ( 2581 PWs) bands (ev): -36.9751 -36.9751 -36.9683 -36.9683 -16.3488 -16.3488 -16.2999 -16.2999 -14.7520 -14.7520 -14.6935 -14.6935 -14.5140 -14.5140 -14.4276 -14.4276 -5.7187 -5.7187 -5.5714 -5.5714 -5.1211 -5.1211 -5.0645 -5.0645 6.6795 6.6795 6.7380 6.7380 7.2026 7.2026 7.2398 7.2398 7.6716 7.6716 7.9633 7.9633 8.9027 8.9027 9.1889 9.1889 9.3065 9.3065 9.6364 9.6364 10.0965 10.0965 10.2573 10.2573 15.0785 15.0785 15.1822 15.1822 15.5575 15.5575 15.6576 15.6576 16.7106 16.7106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2750 ( 2584 PWs) bands (ev): -36.9730 -36.9730 -36.9704 -36.9704 -16.3482 -16.3482 -16.3096 -16.3096 -14.7527 -14.7527 -14.7168 -14.7168 -14.4837 -14.4837 -14.4182 -14.4182 -5.7658 -5.7658 -5.7080 -5.7080 -5.0236 -5.0236 -4.9868 -4.9868 6.8299 6.8299 6.9768 6.9768 7.0513 7.0513 7.2868 7.2868 7.8798 7.8798 8.0408 8.0408 9.1039 9.1039 9.1408 9.1408 9.2796 9.2796 9.4984 9.4984 9.6192 9.6192 9.9504 9.9504 15.1086 15.1086 15.1957 15.1957 15.3855 15.3855 15.5838 15.5838 16.6733 16.6733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2577 PWs) bands (ev): -36.9788 -36.9788 -36.9624 -36.9624 -16.3726 -16.3726 -16.2749 -16.2749 -14.7577 -14.7577 -14.6627 -14.6627 -14.5821 -14.5821 -14.4394 -14.4394 -5.6802 -5.6802 -5.3275 -5.3275 -5.2031 -5.2031 -5.1617 -5.1617 6.4967 6.4967 6.6970 6.6970 6.9013 6.9013 6.9932 6.9932 7.1426 7.1426 8.5661 8.5661 8.7740 8.7740 8.9880 8.9880 9.6250 9.6250 10.2251 10.2251 10.3028 10.3028 10.5241 10.5241 15.2932 15.2932 15.5073 15.5073 15.5504 15.5504 15.7287 15.7287 16.7804 16.7804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1375 ( 2583 PWs) bands (ev): -36.9772 -36.9772 -36.9640 -36.9640 -16.3673 -16.3673 -16.2811 -16.2811 -14.7544 -14.7544 -14.6727 -14.6727 -14.5669 -14.5669 -14.4485 -14.4485 -5.6507 -5.6507 -5.3659 -5.3659 -5.1991 -5.1991 -5.1621 -5.1621 6.5138 6.5138 6.8332 6.8332 6.8956 6.8956 7.1834 7.1834 7.2597 7.2597 8.4892 8.4892 8.6111 8.6111 9.1009 9.1009 9.7204 9.7204 9.7932 9.7932 10.2372 10.2372 10.3527 10.3527 15.2950 15.2950 15.3951 15.3951 15.6115 15.6115 15.7696 15.7696 16.9139 16.9139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2750 ( 2604 PWs) bands (ev): -36.9732 -36.9732 -36.9682 -36.9682 -16.3567 -16.3567 -16.2931 -16.2931 -14.7399 -14.7399 -14.6975 -14.6975 -14.5381 -14.5381 -14.4678 -14.4678 -5.5710 -5.5710 -5.4593 -5.4593 -5.1928 -5.1928 -5.1634 -5.1634 6.6181 6.6181 6.7618 6.7618 7.1418 7.1418 7.3364 7.3364 7.8922 7.8922 8.3539 8.3539 8.3760 8.3760 8.8548 8.8548 9.4053 9.4053 9.8747 9.8747 9.9143 9.9143 10.0875 10.0875 15.2601 15.2601 15.2749 15.2749 15.7313 15.7313 15.7969 15.7969 17.1081 17.1081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2573 PWs) bands (ev): -36.9688 -36.9688 -36.9630 -36.9630 -16.3800 -16.3800 -16.3301 -16.3301 -14.7809 -14.7809 -14.7420 -14.7420 -14.5677 -14.5677 -14.4720 -14.4720 -5.4098 -5.4098 -5.3225 -5.3225 -5.2607 -5.2607 -5.1012 -5.1012 6.1711 6.1711 6.3371 6.3371 7.2130 7.2130 7.2598 7.2598 7.5944 7.5944 8.1480 8.1480 9.0385 9.0385 9.4965 9.4965 9.6945 9.6945 10.0984 10.0984 10.1719 10.1719 10.3491 10.3491 15.3146 15.3146 15.4132 15.4132 15.5703 15.5703 15.7220 15.7220 16.7526 16.7526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1375 ( 2574 PWs) bands (ev): -36.9682 -36.9682 -36.9635 -36.9635 -16.3783 -16.3783 -16.3305 -16.3305 -14.7777 -14.7777 -14.7442 -14.7442 -14.5657 -14.5657 -14.4788 -14.4788 -5.4343 -5.4343 -5.3779 -5.3779 -5.1917 -5.1917 -5.0869 -5.0869 6.2852 6.2852 6.4534 6.4534 7.3313 7.3313 7.4085 7.4085 7.4966 7.4966 7.9784 7.9784 9.0322 9.0322 9.5430 9.5430 9.6673 9.6673 9.7999 9.7999 10.0598 10.0598 10.2737 10.2737 15.3236 15.3236 15.3875 15.3875 15.6146 15.6146 15.7705 15.7705 16.7285 16.7285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2750 ( 2582 PWs) bands (ev): -36.9668 -36.9668 -36.9649 -36.9649 -16.3754 -16.3754 -16.3314 -16.3314 -14.7702 -14.7702 -14.7497 -14.7497 -14.5626 -14.5626 -14.4902 -14.4902 -5.4646 -5.4646 -5.4258 -5.4258 -5.1181 -5.1181 -5.0767 -5.0767 6.5614 6.5614 6.6923 6.6923 7.2106 7.2106 7.4349 7.4349 7.7498 7.7498 7.9175 7.9175 8.8742 8.8742 9.1549 9.1549 9.6174 9.6174 9.6973 9.6973 9.9722 9.9722 10.0687 10.0687 15.3174 15.3174 15.3734 15.3734 15.6820 15.6820 15.8178 15.8178 16.7044 16.7044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2578 PWs) bands (ev): -36.9623 -36.9623 -36.9601 -36.9601 -16.3988 -16.3988 -16.3731 -16.3731 -14.8183 -14.8183 -14.8080 -14.8080 -14.5469 -14.5469 -14.5032 -14.5032 -5.4225 -5.4225 -5.3982 -5.3982 -5.0211 -5.0211 -4.9536 -4.9536 5.7259 5.7259 5.7882 5.7882 7.7170 7.7170 7.8022 7.8022 7.8234 7.8234 8.1134 8.1134 9.3033 9.3033 9.7122 9.7122 9.7517 9.7517 10.0053 10.0053 10.0518 10.0518 10.1454 10.1454 15.4558 15.4558 15.5078 15.5078 15.6794 15.6794 15.8820 15.8820 16.5241 16.5241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1375 ( 2580 PWs) bands (ev): -36.9620 -36.9620 -36.9604 -36.9604 -16.3955 -16.3955 -16.3700 -16.3700 -14.8103 -14.8103 -14.8014 -14.8014 -14.5600 -14.5600 -14.5188 -14.5188 -5.3844 -5.3844 -5.3562 -5.3562 -5.0540 -5.0540 -4.9912 -4.9912 5.8988 5.8988 5.9609 5.9609 7.6023 7.6023 7.6928 7.6928 7.9149 7.9149 8.1120 8.1120 9.1480 9.1480 9.5304 9.5304 9.6424 9.6424 9.6752 9.6752 10.1872 10.1872 10.3282 10.3282 15.4707 15.4707 15.5036 15.5036 15.7650 15.7650 15.9306 15.9306 16.5723 16.5723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2750 ( 2574 PWs) bands (ev): -36.9615 -36.9615 -36.9608 -36.9608 -16.3900 -16.3900 -16.3650 -16.3650 -14.7939 -14.7939 -14.7899 -14.7899 -14.5833 -14.5833 -14.5463 -14.5463 -5.2926 -5.2926 -5.2585 -5.2585 -5.1306 -5.1306 -5.0879 -5.0879 6.3522 6.3522 6.4121 6.4121 7.1017 7.1017 7.1867 7.1867 8.2838 8.2838 8.4877 8.4877 8.7678 8.7678 9.0765 9.0765 9.4204 9.4204 9.4735 9.4735 10.3449 10.3449 10.3962 10.3962 15.4908 15.4908 15.4982 15.4982 15.9176 15.9176 15.9837 15.9837 16.6933 16.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3902 ev ! total energy = -329.37746357 Ry Harris-Foulkes estimate = -329.37746357 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.54461166 Ry hartree contribution = 57.47989093 Ry xc contribution = -66.06567838 Ry ewald contribution = -263.24706446 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file ZrO2.save init_run : 6.21s CPU 16.34s WALL ( 1 calls) electrons : 117.23s CPU 120.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 3.17s WALL ( 1 calls) potinit : 0.16s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 103.19s CPU 104.19s WALL ( 17 calls) sum_band : 10.96s CPU 11.38s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.81s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.48s WALL ( 18 calls) newd : 2.60s CPU 2.69s WALL ( 18 calls) mix_rho : 0.41s CPU 1.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.18s WALL ( 1050 calls) cegterg : 100.49s CPU 101.26s WALL ( 510 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.58s WALL ( 510 calls) addusdens : 0.65s CPU 0.65s WALL ( 17 calls) Called by *egterg: h_psi : 39.24s CPU 40.81s WALL ( 2111 calls) s_psi : 5.17s CPU 5.27s WALL ( 2111 calls) g_psi : 0.07s CPU 0.08s WALL ( 1571 calls) cdiaghg : 36.96s CPU 36.59s WALL ( 2081 calls) cegterg:over : 9.33s CPU 8.90s WALL ( 1571 calls) cegterg:upda : 0.91s CPU 1.44s WALL ( 1571 calls) cegterg:last : 0.45s CPU 0.63s WALL ( 510 calls) Called by h_psi: h_psi:vloc : 27.75s CPU 28.66s WALL ( 2111 calls) h_psi:vnl : 11.45s CPU 12.03s WALL ( 2111 calls) add_vuspsi : 3.24s CPU 4.02s WALL ( 2111 calls) General routines calbec : 11.17s CPU 10.73s WALL ( 2621 calls) fft : 0.62s CPU 1.52s WALL ( 542 calls) ffts : 0.05s CPU 0.11s WALL ( 140 calls) fftw : 31.25s CPU 31.87s WALL ( 377344 calls) interpolate : 0.14s CPU 0.22s WALL ( 140 calls) Parallel routines fft_scatter : 24.99s CPU 25.62s WALL ( 378026 calls) PWSCF : 2m10.52s CPU 2m43.52s WALL This run was terminated on: 22:44:41 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=