Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:29:54 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 45 12 2627 1967 286 Max 56 46 13 2632 1990 293 Sum 3993 3305 917 189311 142609 20815 bravais-lattice index = 14 lattice parameter (alat) = 12.4344 a.u. unit-cell volume = 1922.5347 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 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)= 12.434397 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 189311 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 142609 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 500, 164) NL pseudopotentials 1.37 Mb ( 250, 360) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2632) G-vector shells 0.01 Mb ( 688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.00 Mb ( 500, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 135.97479, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 24.6 secs total energy = -911.30588582 Ry Harris-Foulkes estimate = -912.43339852 Ry estimated scf accuracy < 1.81744269 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.5 total cpu time spent up to now is 38.1 secs total energy = -911.63913360 Ry Harris-Foulkes estimate = -911.80372502 Ry estimated scf accuracy < 0.29181464 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 4.9 total cpu time spent up to now is 56.8 secs total energy = -911.74573768 Ry Harris-Foulkes estimate = -911.76590633 Ry estimated scf accuracy < 0.03722563 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 5.0 total cpu time spent up to now is 71.5 secs total energy = -911.75370222 Ry Harris-Foulkes estimate = -911.75382391 Ry estimated scf accuracy < 0.00081222 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 7.3 total cpu time spent up to now is 97.0 secs total energy = -911.75418263 Ry Harris-Foulkes estimate = -911.75421925 Ry estimated scf accuracy < 0.00007442 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 107.5 secs total energy = -911.75418875 Ry Harris-Foulkes estimate = -911.75419034 Ry estimated scf accuracy < 0.00000418 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 125.1 secs total energy = -911.75419286 Ry Harris-Foulkes estimate = -911.75419401 Ry estimated scf accuracy < 0.00000209 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 135.0 secs total energy = -911.75419289 Ry Harris-Foulkes estimate = -911.75419304 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.3 total cpu time spent up to now is 150.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17845 PWs) bands (ev): -48.4509 -48.4509 -48.4502 -48.4502 -48.4502 -48.4502 -48.4502 -48.4502 -35.3062 -35.3062 -35.3047 -35.3047 -35.3047 -35.3047 -35.3047 -35.3047 -20.5569 -20.5569 -20.5569 -20.5569 -20.5486 -20.5486 -20.5099 -20.5099 -20.4113 -20.4113 -20.4113 -20.4113 -20.3701 -20.3701 -20.3701 -20.3701 -20.3275 -20.3275 -20.3054 -20.3054 -20.3054 -20.3054 -20.2875 -20.2875 -16.6211 -16.6211 -16.6211 -16.6211 -16.6197 -16.6197 -16.5265 -16.5265 -16.5265 -16.5265 -16.5263 -16.5263 -16.5233 -16.5233 -16.5233 -16.5233 -11.2132 -11.2132 -11.2129 -11.2129 -11.2129 -11.2129 -11.1763 -11.1763 -8.8317 -8.8317 -8.2223 -8.2223 -8.2217 -8.2217 -8.2217 -8.2217 -6.8594 -6.8594 -6.8594 -6.8594 -6.8588 -6.8588 -6.6410 -6.6410 -5.6408 -5.6408 -5.6408 -5.6408 -5.6265 -5.6265 -5.4548 -5.4548 -5.4548 -5.4548 -5.4391 -5.4391 -5.3897 -5.3897 -5.3897 -5.3897 0.2356 0.2356 0.2467 0.2467 0.2467 0.2467 0.4551 0.4551 0.4551 0.4551 0.4927 0.4927 0.5018 0.5018 0.5018 0.5018 3.4550 3.4550 3.4747 3.4747 3.4747 3.4747 3.9041 3.9041 3.9041 3.9041 3.9937 3.9937 4.0092 4.0092 4.0092 4.0092 4.0421 4.0421 4.2085 4.2085 4.2872 4.2872 4.2872 4.2872 7.4554 7.4554 7.8725 7.8725 7.8760 7.8760 7.8760 7.8760 8.7368 8.7368 8.7368 8.7368 8.7381 8.7381 8.7672 8.7672 10.5170 10.5170 10.5274 10.5274 10.5274 10.5274 11.0676 11.0676 11.0676 11.0676 11.7376 11.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 17788 PWs) bands (ev): -48.4508 -48.4508 -48.4504 -48.4504 -48.4501 -48.4501 -48.4501 -48.4501 -35.3060 -35.3060 -35.3050 -35.3050 -35.3046 -35.3046 -35.3045 -35.3045 -20.5632 -20.5599 -20.5538 -20.5493 -20.5437 -20.5433 -20.5186 -20.5129 -20.4095 -20.4092 -20.4086 -20.4052 -20.3839 -20.3790 -20.3652 -20.3622 -20.3267 -20.3216 -20.3117 -20.3112 -20.3019 -20.2982 -20.2918 -20.2873 -16.6372 -16.6361 -16.6277 -16.6272 -16.5943 -16.5938 -16.5393 -16.5377 -16.5291 -16.5291 -16.5245 -16.5234 -16.5213 -16.5213 -16.5200 -16.5192 -11.2411 -11.2409 -11.2344 -11.2343 -11.1811 -11.1810 -11.1618 -11.1618 -8.7524 -8.7524 -8.3383 -8.3381 -8.2150 -8.2150 -8.2006 -8.2003 -6.8878 -6.8875 -6.8715 -6.8715 -6.7914 -6.7912 -6.6550 -6.6548 -5.6565 -5.6475 -5.6439 -5.6360 -5.5957 -5.5873 -5.4743 -5.4720 -5.4596 -5.4471 -5.4349 -5.4243 -5.4070 -5.4001 -5.3946 -5.3930 0.1454 0.1549 0.2365 0.2426 0.3223 0.3250 0.3404 0.3438 0.4391 0.4409 0.4443 0.4494 0.5861 0.5937 0.6345 0.6419 3.4807 3.4839 3.5165 3.5233 3.5297 3.5412 3.7769 3.7922 3.8950 3.8961 3.9289 3.9372 4.0249 4.0314 4.0333 4.0369 4.0436 4.0797 4.1717 4.1839 4.2262 4.2298 4.2537 4.2695 7.5031 7.5035 7.7484 7.7500 7.9046 7.9046 7.9505 7.9528 8.5118 8.5135 8.5901 8.5903 9.0197 9.0198 9.0261 9.0267 10.1359 10.1401 10.4255 10.4293 10.9452 10.9465 10.9999 11.0060 11.1244 11.1256 11.7761 11.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 17880 PWs) bands (ev): -48.4506 -48.4506 -48.4506 -48.4506 -48.4501 -48.4501 -48.4501 -48.4501 -35.3056 -35.3056 -35.3056 -35.3056 -35.3045 -35.3045 -35.3045 -35.3045 -20.5632 -20.5632 -20.5508 -20.5508 -20.5324 -20.5324 -20.5265 -20.5265 -20.4075 -20.4075 -20.3989 -20.3989 -20.3923 -20.3923 -20.3620 -20.3620 -20.3201 -20.3201 -20.3155 -20.3155 -20.2980 -20.2980 -20.2915 -20.2915 -16.6380 -16.6380 -16.6372 -16.6372 -16.5643 -16.5643 -16.5638 -16.5638 -16.5276 -16.5276 -16.5271 -16.5271 -16.5182 -16.5182 -16.5174 -16.5174 -11.2504 -11.2504 -11.2502 -11.2502 -11.1604 -11.1604 -11.1604 -11.1604 -8.5536 -8.5536 -8.5536 -8.5536 -8.2034 -8.2034 -8.2033 -8.2033 -6.8889 -6.8889 -6.8888 -6.8888 -6.7077 -6.7077 -6.7075 -6.7075 -5.6532 -5.6532 -5.6435 -5.6435 -5.5310 -5.5310 -5.5255 -5.5255 -5.4395 -5.4395 -5.4323 -5.4323 -5.4077 -5.4077 -5.4053 -5.4053 0.1444 0.1444 0.1540 0.1540 0.3715 0.3715 0.3718 0.3718 0.4056 0.4056 0.4056 0.4056 0.6722 0.6722 0.6798 0.6798 3.5518 3.5518 3.5809 3.5809 3.6404 3.6404 3.6509 3.6509 3.8596 3.8596 3.8827 3.8827 3.9909 3.9909 3.9985 3.9985 4.1083 4.1083 4.1319 4.1319 4.2119 4.2119 4.2255 4.2255 7.6107 7.6107 7.6112 7.6112 7.9542 7.9542 7.9552 7.9552 8.5124 8.5124 8.5137 8.5137 9.1741 9.1741 9.1746 9.1746 10.1035 10.1035 10.1039 10.1039 11.1074 11.1074 11.1119 11.1119 11.3781 11.3781 11.3819 11.3819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 17795 PWs) bands (ev): -48.4507 -48.4507 -48.4504 -48.4504 -48.4502 -48.4502 -48.4501 -48.4501 -35.3059 -35.3059 -35.3051 -35.3051 -35.3047 -35.3047 -35.3045 -35.3045 -20.5629 -20.5598 -20.5525 -20.5491 -20.5408 -20.5390 -20.5239 -20.5163 -20.4105 -20.4085 -20.4029 -20.4012 -20.3867 -20.3831 -20.3663 -20.3635 -20.3233 -20.3193 -20.3149 -20.3092 -20.3021 -20.2971 -20.2940 -20.2889 -16.6402 -16.6398 -16.6288 -16.6284 -16.5885 -16.5881 -16.5482 -16.5478 -16.5302 -16.5285 -16.5253 -16.5251 -16.5191 -16.5188 -16.5159 -16.5140 -11.2470 -11.2468 -11.2414 -11.2413 -11.1737 -11.1736 -11.1588 -11.1588 -8.6835 -8.6835 -8.3568 -8.3565 -8.2616 -8.2613 -8.2120 -8.2119 -6.8861 -6.8859 -6.8594 -6.8591 -6.7780 -6.7778 -6.6712 -6.6710 -5.6525 -5.6475 -5.6341 -5.6320 -5.5791 -5.5691 -5.4784 -5.4754 -5.4659 -5.4560 -5.4327 -5.4220 -5.4172 -5.4099 -5.4012 -5.4004 0.1259 0.1324 0.2732 0.2769 0.2791 0.2835 0.3481 0.3548 0.3920 0.3955 0.5084 0.5099 0.5830 0.5860 0.6715 0.6734 3.4588 3.4609 3.4906 3.5096 3.5886 3.6194 3.7310 3.7780 3.8416 3.8803 3.9264 3.9317 4.0047 4.0239 4.0382 4.0495 4.0666 4.0883 4.1472 4.1639 4.1871 4.2122 4.2512 4.2623 7.5399 7.5403 7.7221 7.7232 7.8818 7.8823 7.9641 7.9654 8.4919 8.4936 8.6267 8.6288 9.0941 9.0969 9.1948 9.1961 10.0915 10.0980 10.4140 10.4149 10.7649 10.7683 11.1016 11.1031 11.1903 11.1951 11.8490 11.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 17820 PWs) bands (ev): -48.4506 -48.4506 -48.4506 -48.4506 -48.4501 -48.4501 -48.4501 -48.4501 -35.3055 -35.3055 -35.3055 -35.3055 -35.3046 -35.3046 -35.3046 -35.3046 -20.5609 -20.5609 -20.5507 -20.5507 -20.5334 -20.5334 -20.5269 -20.5269 -20.4078 -20.4078 -20.3990 -20.3990 -20.3880 -20.3880 -20.3665 -20.3665 -20.3181 -20.3181 -20.3137 -20.3137 -20.2987 -20.2987 -20.2932 -20.2932 -16.6376 -16.6376 -16.6367 -16.6367 -16.5702 -16.5702 -16.5688 -16.5688 -16.5275 -16.5275 -16.5261 -16.5261 -16.5153 -16.5153 -16.5141 -16.5141 -11.2499 -11.2499 -11.2497 -11.2497 -11.1619 -11.1619 -11.1618 -11.1618 -8.5138 -8.5138 -8.5136 -8.5136 -8.2468 -8.2468 -8.2465 -8.2465 -6.8712 -6.8712 -6.8711 -6.8711 -6.7208 -6.7208 -6.7206 -6.7206 -5.6427 -5.6427 -5.6346 -5.6346 -5.5275 -5.5275 -5.5188 -5.5188 -5.4481 -5.4481 -5.4408 -5.4408 -5.4145 -5.4145 -5.4097 -5.4097 0.1610 0.1610 0.1703 0.1703 0.3280 0.3280 0.3364 0.3364 0.4528 0.4528 0.4592 0.4592 0.6544 0.6544 0.6613 0.6613 3.4689 3.4689 3.4857 3.4857 3.6501 3.6501 3.6839 3.6839 3.8793 3.8793 3.9151 3.9151 3.9919 3.9919 4.0335 4.0335 4.1058 4.1058 4.1187 4.1187 4.2114 4.2114 4.2238 4.2238 7.6290 7.6290 7.6295 7.6295 7.9227 7.9227 7.9233 7.9233 8.5805 8.5805 8.5819 8.5819 9.2639 9.2639 9.2673 9.2673 10.1779 10.1779 10.1809 10.1809 10.9511 10.9511 10.9560 10.9560 11.4474 11.4474 11.4495 11.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 17780 PWs) bands (ev): -48.4505 -48.4505 -48.4505 -48.4505 -48.4502 -48.4502 -48.4502 -48.4502 -35.3054 -35.3054 -35.3054 -35.3054 -35.3047 -35.3047 -35.3047 -35.3047 -20.5550 -20.5550 -20.5550 -20.5550 -20.5304 -20.5304 -20.5304 -20.5304 -20.4041 -20.4041 -20.4041 -20.4041 -20.3769 -20.3769 -20.3769 -20.3769 -20.3142 -20.3142 -20.3142 -20.3142 -20.2972 -20.2972 -20.2972 -20.2972 -16.6365 -16.6365 -16.6365 -16.6365 -16.5750 -16.5750 -16.5750 -16.5750 -16.5254 -16.5254 -16.5254 -16.5254 -16.5126 -16.5126 -16.5126 -16.5126 -11.2493 -11.2493 -11.2493 -11.2493 -11.1634 -11.1634 -11.1634 -11.1634 -8.4534 -8.4534 -8.4534 -8.4534 -8.3102 -8.3102 -8.3102 -8.3102 -6.8498 -6.8498 -6.8498 -6.8498 -6.7376 -6.7376 -6.7376 -6.7376 -5.6287 -5.6287 -5.6287 -5.6287 -5.5122 -5.5122 -5.5122 -5.5122 -5.4628 -5.4628 -5.4628 -5.4628 -5.4141 -5.4141 -5.4141 -5.4141 0.2058 0.2058 0.2058 0.2058 0.2675 0.2675 0.2675 0.2675 0.5362 0.5362 0.5362 0.5362 0.6114 0.6114 0.6114 0.6114 3.4173 3.4173 3.4173 3.4173 3.6677 3.6677 3.6677 3.6677 3.9383 3.9383 3.9383 3.9383 3.9869 3.9869 3.9869 3.9869 4.1351 4.1351 4.1351 4.1351 4.2045 4.2045 4.2045 4.2045 7.6511 7.6511 7.6511 7.6511 7.8862 7.8862 7.8862 7.8862 8.6785 8.6785 8.6785 8.6785 9.3578 9.3578 9.3578 9.3578 10.3829 10.3829 10.3829 10.3829 10.5310 10.5310 10.5310 10.5310 11.8308 11.8308 11.8308 11.8308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 17779 PWs) bands (ev): -48.4507 -48.4507 -48.4504 -48.4504 -48.4502 -48.4502 -48.4501 -48.4501 -35.3057 -35.3057 -35.3051 -35.3051 -35.3047 -35.3047 -35.3045 -35.3045 -20.5617 -20.5586 -20.5502 -20.5481 -20.5422 -20.5352 -20.5281 -20.5186 -20.4104 -20.4081 -20.3984 -20.3971 -20.3875 -20.3871 -20.3694 -20.3653 -20.3202 -20.3173 -20.3150 -20.3067 -20.3041 -20.2971 -20.2958 -20.2909 -16.6403 -16.6402 -16.6278 -16.6275 -16.5902 -16.5898 -16.5600 -16.5592 -16.5270 -16.5258 -16.5218 -16.5208 -16.5189 -16.5186 -16.5132 -16.5113 -11.2465 -11.2464 -11.2416 -11.2416 -11.1734 -11.1732 -11.1614 -11.1614 -8.6248 -8.6247 -8.3627 -8.3624 -8.2889 -8.2885 -8.2426 -8.2425 -6.8751 -6.8748 -6.8486 -6.8485 -6.7746 -6.7743 -6.6883 -6.6881 -5.6439 -5.6402 -5.6236 -5.6221 -5.5705 -5.5586 -5.4856 -5.4808 -5.4680 -5.4568 -5.4373 -5.4238 -5.4222 -5.4203 -5.4100 -5.4088 0.1290 0.1341 0.2928 0.2937 0.3101 0.3187 0.3328 0.3360 0.3772 0.3840 0.5249 0.5279 0.5585 0.5647 0.6754 0.6755 3.4057 3.4135 3.4552 3.4555 3.5624 3.5830 3.7296 3.7394 3.8693 3.8891 3.8985 3.9227 4.0405 4.0428 4.0612 4.0857 4.1044 4.1221 4.1492 4.1536 4.1781 4.2225 4.2336 4.2598 7.5716 7.5720 7.7183 7.7192 7.8554 7.8562 7.9481 7.9490 8.6186 8.6192 8.6613 8.6622 9.1904 9.1914 9.2554 9.2585 10.0837 10.0915 10.4380 10.4396 10.7673 10.7700 11.0144 11.0159 11.2896 11.2963 11.7236 11.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 17822 PWs) bands (ev): -48.4505 -48.4505 -48.4505 -48.4505 -48.4502 -48.4502 -48.4502 -48.4502 -35.3054 -35.3054 -35.3054 -35.3054 -35.3047 -35.3047 -35.3047 -35.3047 -20.5586 -20.5586 -20.5492 -20.5492 -20.5367 -20.5367 -20.5264 -20.5264 -20.4079 -20.4079 -20.3946 -20.3946 -20.3893 -20.3893 -20.3703 -20.3703 -20.3158 -20.3158 -20.3119 -20.3119 -20.2999 -20.2999 -20.2952 -20.2952 -16.6349 -16.6349 -16.6342 -16.6342 -16.5802 -16.5802 -16.5790 -16.5790 -16.5230 -16.5230 -16.5213 -16.5213 -16.5140 -16.5140 -16.5125 -16.5125 -11.2441 -11.2441 -11.2440 -11.2440 -11.1685 -11.1685 -11.1684 -11.1684 -8.4817 -8.4817 -8.4815 -8.4815 -8.2801 -8.2801 -8.2798 -8.2798 -6.8548 -6.8548 -6.8546 -6.8546 -6.7346 -6.7346 -6.7344 -6.7344 -5.6290 -5.6290 -5.6210 -5.6210 -5.5292 -5.5292 -5.5177 -5.5177 -5.4537 -5.4537 -5.4454 -5.4454 -5.4234 -5.4234 -5.4165 -5.4165 0.1870 0.1870 0.1942 0.1942 0.3517 0.3517 0.3592 0.3592 0.4392 0.4392 0.4453 0.4453 0.6280 0.6280 0.6337 0.6337 3.3964 3.3964 3.4072 3.4072 3.5743 3.5743 3.5889 3.5889 3.9352 3.9352 3.9645 3.9645 4.0688 4.0688 4.1007 4.1007 4.1223 4.1223 4.1492 4.1492 4.1952 4.1952 4.2183 4.2183 7.6511 7.6511 7.6515 7.6515 7.8881 7.8881 7.8888 7.8888 8.7305 8.7305 8.7321 8.7321 9.2979 9.2979 9.3006 9.3006 10.2326 10.2326 10.2366 10.2366 11.0049 11.0049 11.0085 11.0085 11.2522 11.2522 11.2547 11.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 17820 PWs) bands (ev): -48.4505 -48.4505 -48.4505 -48.4505 -48.4502 -48.4502 -48.4502 -48.4502 -35.3053 -35.3053 -35.3053 -35.3053 -35.3048 -35.3048 -35.3048 -35.3048 -20.5541 -20.5541 -20.5507 -20.5507 -20.5382 -20.5382 -20.5270 -20.5270 -20.4066 -20.4066 -20.3961 -20.3961 -20.3818 -20.3818 -20.3782 -20.3782 -20.3120 -20.3120 -20.3111 -20.3111 -20.2998 -20.2998 -20.2992 -20.2992 -16.6309 -16.6309 -16.6309 -16.6309 -16.5896 -16.5896 -16.5895 -16.5895 -16.5190 -16.5190 -16.5184 -16.5184 -16.5121 -16.5121 -16.5114 -16.5114 -11.2370 -11.2370 -11.2369 -11.2369 -11.1763 -11.1763 -11.1762 -11.1762 -8.4320 -8.4320 -8.4320 -8.4320 -8.3309 -8.3309 -8.3308 -8.3308 -6.8332 -6.8332 -6.8330 -6.8330 -6.7536 -6.7536 -6.7535 -6.7535 -5.6105 -5.6105 -5.6074 -5.6074 -5.5277 -5.5277 -5.5212 -5.5212 -5.4616 -5.4616 -5.4563 -5.4563 -5.4278 -5.4278 -5.4228 -5.4228 0.2457 0.2457 0.2472 0.2472 0.3042 0.3042 0.3069 0.3069 0.5013 0.5013 0.5041 0.5041 0.5715 0.5715 0.5731 0.5731 3.3533 3.3533 3.3580 3.3580 3.4840 3.4840 3.4894 3.4894 4.0366 4.0366 4.0415 4.0415 4.0926 4.0926 4.1089 4.1089 4.1504 4.1504 4.1558 4.1558 4.2006 4.2006 4.2041 4.2041 7.6829 7.6829 7.6830 7.6830 7.8476 7.8476 7.8479 7.8479 8.8748 8.8748 8.8756 8.8756 9.3409 9.3409 9.3422 9.3422 10.4339 10.4339 10.4356 10.4356 10.6833 10.6833 10.6838 10.6838 11.5331 11.5351 11.5364 11.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 17784 PWs) bands (ev): -48.4503 -48.4503 -48.4503 -48.4503 -48.4503 -48.4503 -48.4503 -48.4503 -35.3051 -35.3051 -35.3051 -35.3051 -35.3051 -35.3051 -35.3051 -35.3051 -20.5474 -20.5474 -20.5474 -20.5474 -20.5474 -20.5474 -20.5268 -20.5268 -20.4056 -20.4056 -20.3859 -20.3859 -20.3859 -20.3859 -20.3859 -20.3859 -20.3068 -20.3068 -20.3047 -20.3047 -20.3047 -20.3047 -20.3047 -20.3047 -16.6139 -16.6139 -16.6139 -16.6139 -16.6139 -16.6139 -16.6138 -16.6138 -16.5127 -16.5127 -16.5127 -16.5127 -16.5127 -16.5127 -16.5111 -16.5111 -11.2070 -11.2070 -11.2068 -11.2068 -11.2068 -11.2068 -11.2068 -11.2068 -8.3812 -8.3812 -8.3810 -8.3810 -8.3810 -8.3810 -8.3810 -8.3810 -6.7930 -6.7930 -6.7930 -6.7930 -6.7930 -6.7930 -6.7926 -6.7926 -5.5664 -5.5664 -5.5664 -5.5664 -5.5664 -5.5664 -5.5529 -5.5529 -5.4565 -5.4565 -5.4420 -5.4420 -5.4420 -5.4420 -5.4420 -5.4420 0.3252 0.3252 0.3252 0.3252 0.3252 0.3252 0.3346 0.3346 0.4818 0.4818 0.4914 0.4914 0.4914 0.4914 0.4914 0.4914 3.3275 3.3275 3.3383 3.3383 3.3383 3.3383 3.3383 3.3383 4.1233 4.1233 4.1233 4.1233 4.1233 4.1233 4.1468 4.1468 4.1910 4.1910 4.2005 4.2005 4.2005 4.2005 4.2005 4.2005 7.7632 7.7632 7.7635 7.7635 7.7635 7.7635 7.7635 7.7635 9.1976 9.1976 9.2008 9.2008 9.2008 9.2008 9.2008 9.2008 10.7218 10.7218 10.7273 10.7273 10.7273 10.7273 10.7273 10.7273 11.2280 11.2280 11.2283 11.2284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 17820 PWs) bands (ev): -48.4506 -48.4506 -48.4506 -48.4506 -48.4501 -48.4501 -48.4501 -48.4501 -35.3055 -35.3055 -35.3055 -35.3055 -35.3046 -35.3046 -35.3046 -35.3046 -20.5609 -20.5609 -20.5507 -20.5507 -20.5333 -20.5333 -20.5269 -20.5269 -20.4078 -20.4078 -20.3983 -20.3983 -20.3890 -20.3890 -20.3662 -20.3662 -20.3180 -20.3180 -20.3141 -20.3141 -20.2985 -20.2985 -20.2933 -20.2933 -16.6375 -16.6375 -16.6368 -16.6368 -16.5700 -16.5700 -16.5692 -16.5692 -16.5272 -16.5272 -16.5258 -16.5258 -16.5157 -16.5157 -16.5141 -16.5141 -11.2499 -11.2499 -11.2497 -11.2497 -11.1619 -11.1619 -11.1618 -11.1618 -8.5137 -8.5137 -8.5136 -8.5136 -8.2467 -8.2467 -8.2465 -8.2465 -6.8712 -6.8712 -6.8710 -6.8710 -6.7208 -6.7208 -6.7207 -6.7207 -5.6429 -5.6429 -5.6346 -5.6346 -5.5268 -5.5268 -5.5181 -5.5181 -5.4490 -5.4490 -5.4428 -5.4428 -5.4128 -5.4128 -5.4097 -5.4097 0.1603 0.1603 0.1680 0.1680 0.3330 0.3330 0.3392 0.3392 0.4511 0.4511 0.4565 0.4565 0.6545 0.6545 0.6607 0.6607 3.4604 3.4604 3.4764 3.4764 3.7012 3.7012 3.7328 3.7328 3.7987 3.7987 3.8539 3.8539 4.0327 4.0327 4.0558 4.0558 4.1130 4.1130 4.1433 4.1433 4.1813 4.1813 4.2167 4.2167 7.6278 7.6278 7.6282 7.6282 7.9213 7.9213 7.9222 7.9222 8.5967 8.5967 8.5984 8.5984 9.2662 9.2662 9.2688 9.2688 10.1587 10.1587 10.1613 10.1613 10.9081 10.9081 10.9121 10.9121 11.4977 11.4977 11.5000 11.5000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2196 ev ! total energy = -911.75419302 Ry Harris-Foulkes estimate = -911.75419302 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -724.10874194 Ry hartree contribution = 413.72856107 Ry xc contribution = -194.52361441 Ry ewald contribution = -406.85039774 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaClO3.save init_run : 7.80s CPU 4.63s WALL ( 1 calls) electrons : 191.58s CPU 144.35s WALL ( 1 calls) Called by init_run: wfcinit : 6.54s CPU 3.89s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 159.61s CPU 127.19s WALL ( 9 calls) sum_band : 28.72s CPU 15.34s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.14s CPU 0.07s WALL ( 10 calls) newd : 2.99s CPU 1.67s WALL ( 10 calls) mix_rho : 0.18s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.19s WALL ( 209 calls) cegterg : 155.88s CPU 125.25s WALL ( 99 calls) Called by sum_band: sum_band:bec : 2.40s CPU 1.21s WALL ( 99 calls) addusdens : 0.93s CPU 0.64s WALL ( 9 calls) Called by *egterg: h_psi : 96.18s CPU 68.08s WALL ( 531 calls) s_psi : 6.98s CPU 5.33s WALL ( 531 calls) g_psi : 0.09s CPU 0.10s WALL ( 421 calls) cdiaghg : 40.94s CPU 40.01s WALL ( 520 calls) cegterg:over : 5.88s CPU 5.86s WALL ( 421 calls) cegterg:upda : 5.10s CPU 4.52s WALL ( 421 calls) cegterg:last : 1.40s CPU 1.39s WALL ( 99 calls) cdiaghg:chol : 1.52s CPU 1.58s WALL ( 520 calls) cdiaghg:inve : 1.37s CPU 1.28s WALL ( 520 calls) cdiaghg:para : 2.94s CPU 2.93s WALL ( 1040 calls) Called by h_psi: h_psi:vloc : 81.22s CPU 57.12s WALL ( 531 calls) h_psi:vnl : 14.66s CPU 10.78s WALL ( 531 calls) add_vuspsi : 7.26s CPU 5.29s WALL ( 531 calls) General routines calbec : 11.77s CPU 7.70s WALL ( 630 calls) fft : 0.65s CPU 0.35s WALL ( 294 calls) ffts : 0.10s CPU 0.06s WALL ( 76 calls) fftw : 98.44s CPU 65.89s WALL ( 223068 calls) interpolate : 0.20s CPU 0.10s WALL ( 76 calls) Parallel routines fft_scatter : 69.18s CPU 49.04s WALL ( 223438 calls) PWSCF : 3m29.49s CPU 2m40.39s WALL This run was terminated on: 0:32:34 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=