Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:34 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 72 processors 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 132 77 21 6054 2660 386 Max 133 78 22 6059 2695 390 Sum 9549 5547 1529 436073 192811 27875 bravais-lattice index = 14 lattice parameter (alat) = 19.5837 a.u. unit-cell volume = 4426.9874 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.583668 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.628154 celldm(5)= -0.628154 celldm(6)= 0.256308 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.256308 0.966595 0.000000 ) a(3) = ( -0.628154 -0.483298 0.609792 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.265166 0.819952 ) b(2) = ( 0.000000 1.034559 0.819952 ) b(3) = ( 0.000000 0.000000 1.639904 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.6281540 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4832976 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.6281540 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4832976 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4099760), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8199520), wk = 0.0277778 k( 4) = ( 0.0000000 0.3448531 0.2733173), wk = 0.0555556 k( 5) = ( 0.0000000 0.3448531 0.6832934), wk = 0.0555556 k( 6) = ( 0.0000000 0.3448531 -0.5466347), wk = 0.0555556 k( 7) = ( 0.0000000 0.3448531 -0.1366587), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0883886 0.2733173), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0883886 0.6832934), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0883886 -0.5466347), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0883886 -0.1366587), wk = 0.0555556 k( 12) = ( 0.3333333 0.2564645 0.5466347), wk = 0.0555556 k( 13) = ( 0.3333333 0.2564645 0.9566107), wk = 0.0555556 k( 14) = ( 0.3333333 0.2564645 -0.2733173), wk = 0.0555556 k( 15) = ( 0.3333333 0.2564645 0.1366587), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4332417 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4332417 0.4099760), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4332417 -0.8199520), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 436073 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 192811 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.75 Mb ( 682, 168) NL pseudopotentials 3.02 Mb ( 341, 580) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6059) G-vector shells 0.02 Mb ( 2833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.99 Mb ( 682, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.97 Mb ( 580, 2, 168) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 139.81448, renormalised to 140.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 20.4 secs per-process dynamical memory: 135.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 72.1 secs total energy = -804.82686581 Ry Harris-Foulkes estimate = -806.93139113 Ry estimated scf accuracy < 2.69416355 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 6.1 total cpu time spent up to now is 122.1 secs total energy = -801.55229359 Ry Harris-Foulkes estimate = -809.87683915 Ry estimated scf accuracy < 31.26272977 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 5.0 total cpu time spent up to now is 174.2 secs total energy = -806.45530311 Ry Harris-Foulkes estimate = -806.69424656 Ry estimated scf accuracy < 0.92817525 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 2.1 total cpu time spent up to now is 209.9 secs total energy = -806.47398586 Ry Harris-Foulkes estimate = -806.52486420 Ry estimated scf accuracy < 0.32862079 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 1.3 total cpu time spent up to now is 242.5 secs total energy = -806.42863543 Ry Harris-Foulkes estimate = -806.48266911 Ry estimated scf accuracy < 0.18242980 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 5.7 total cpu time spent up to now is 282.6 secs total energy = -806.44339006 Ry Harris-Foulkes estimate = -806.44836663 Ry estimated scf accuracy < 0.01372129 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 8.0 total cpu time spent up to now is 343.1 secs total energy = -806.44657920 Ry Harris-Foulkes estimate = -806.44685645 Ry estimated scf accuracy < 0.00123501 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 2.2 total cpu time spent up to now is 380.7 secs total energy = -806.44672107 Ry Harris-Foulkes estimate = -806.44673021 Ry estimated scf accuracy < 0.00006785 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 3.5 total cpu time spent up to now is 426.3 secs total energy = -806.44674015 Ry Harris-Foulkes estimate = -806.44674358 Ry estimated scf accuracy < 0.00001185 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-09, avg # of iterations = 2.8 total cpu time spent up to now is 466.3 secs total energy = -806.44674067 Ry Harris-Foulkes estimate = -806.44674240 Ry estimated scf accuracy < 0.00000578 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 501.2 secs total energy = -806.44674103 Ry Harris-Foulkes estimate = -806.44674123 Ry estimated scf accuracy < 0.00000052 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 3.2 total cpu time spent up to now is 546.7 secs total energy = -806.44674122 Ry Harris-Foulkes estimate = -806.44674127 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.1 total cpu time spent up to now is 581.7 secs total energy = -806.44674122 Ry Harris-Foulkes estimate = -806.44674124 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-11, avg # of iterations = 3.2 total cpu time spent up to now is 622.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24145 PWs) bands (ev): -20.8796 -20.8796 -20.8286 -20.8286 -20.8188 -20.8188 -20.8103 -20.8103 -20.8103 -20.8103 -20.7945 -20.7945 -20.7761 -20.7761 -20.7761 -20.7761 -20.2964 -20.2964 -20.2957 -20.2957 -10.7068 -10.7068 -10.6941 -10.6941 -7.6403 -7.6403 -7.6214 -7.6214 -7.5471 -7.5471 -7.5400 -7.5400 -7.5312 -7.5312 -7.3637 -7.3637 -7.2795 -7.2795 -7.1852 -7.1852 -5.8448 -5.8448 -5.8438 -5.8438 -5.7280 -5.7280 -5.6489 -5.6489 -5.6223 -5.6223 -5.6112 -5.6112 -5.5786 -5.5786 -5.4575 -5.4575 -5.4328 -5.4328 -5.3976 -5.3976 -5.3804 -5.3804 -5.3772 -5.3772 -5.3088 -5.3088 -5.2891 -5.2891 -5.0521 -5.0521 -5.0359 -5.0359 -4.9670 -4.9670 -4.9509 -4.9509 -4.2508 -4.2508 -4.2144 -4.2144 -4.2096 -4.2096 -4.2074 -4.2074 -2.2855 -2.2855 -2.1708 -2.1708 -0.7841 -0.7841 -0.6221 -0.6221 -0.3564 -0.3564 -0.3513 -0.3513 3.8624 3.8624 3.9885 3.9885 4.0006 4.0006 4.0430 4.0430 4.1004 4.1004 4.1348 4.1348 4.3992 4.3992 4.4886 4.4886 4.9887 4.9887 5.1503 5.1503 5.3281 5.3281 5.3921 5.3921 5.4885 5.4885 5.5758 5.5758 5.6643 5.6643 5.7120 5.7120 5.9307 5.9307 6.1675 6.1675 6.1694 6.1694 6.2366 6.2366 6.3912 6.3912 6.5508 6.5508 8.2516 8.2516 8.3676 8.3676 8.4253 8.4253 8.6187 8.6187 8.7324 8.7324 8.7400 8.7400 8.7561 8.7561 8.8639 8.8639 9.0154 9.0154 9.0542 9.0542 9.1264 9.1264 9.1629 9.1629 9.1868 9.1868 9.2603 9.2603 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 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 0.4100 ( 24128 PWs) bands (ev): -20.8710 -20.8710 -20.8477 -20.8477 -20.8177 -20.8177 -20.8103 -20.8103 -20.8013 -20.8013 -20.7860 -20.7860 -20.7842 -20.7842 -20.7763 -20.7763 -20.2962 -20.2962 -20.2959 -20.2959 -10.7033 -10.7033 -10.6975 -10.6975 -7.6301 -7.6301 -7.6033 -7.6033 -7.5881 -7.5881 -7.5399 -7.5399 -7.4923 -7.4923 -7.4017 -7.4017 -7.2459 -7.2459 -7.2046 -7.2046 -5.8432 -5.8432 -5.7988 -5.7988 -5.7359 -5.7359 -5.6820 -5.6820 -5.6353 -5.6353 -5.5962 -5.5962 -5.5066 -5.5066 -5.4913 -5.4913 -5.4732 -5.4732 -5.4131 -5.4131 -5.3824 -5.3824 -5.3505 -5.3505 -5.3438 -5.3438 -5.2880 -5.2880 -5.0856 -5.0856 -5.0475 -5.0475 -4.9574 -4.9574 -4.9238 -4.9238 -4.2468 -4.2468 -4.2256 -4.2256 -4.2107 -4.2107 -4.2063 -4.2063 -2.1918 -2.1918 -2.1213 -2.1213 -0.7617 -0.7617 -0.6630 -0.6630 -0.4290 -0.4290 -0.4154 -0.4154 3.9001 3.9001 3.9414 3.9414 4.0233 4.0233 4.0488 4.0488 4.0848 4.0848 4.0998 4.0998 4.5177 4.5177 4.5792 4.5792 4.9059 4.9059 4.9517 4.9517 5.1169 5.1169 5.2910 5.2910 5.5895 5.5895 5.6566 5.6566 5.8263 5.8263 5.8615 5.8615 5.9523 5.9523 6.0624 6.0624 6.1871 6.1871 6.2970 6.2970 6.4470 6.4470 6.6508 6.6508 7.6931 7.6931 8.2729 8.2729 8.3266 8.3266 8.4640 8.4640 8.6323 8.6323 8.6529 8.6529 8.7110 8.7110 8.8667 8.8667 8.9017 8.9017 9.0353 9.0353 9.1742 9.1742 9.1990 9.1990 9.2165 9.2165 9.4221 9.4221 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 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 0.0000-0.8200 ( 24074 PWs) bands (ev): -20.8605 -20.8605 -20.8587 -20.8587 -20.8125 -20.8125 -20.8104 -20.8104 -20.8017 -20.8017 -20.7997 -20.7997 -20.7765 -20.7765 -20.7745 -20.7745 -20.2960 -20.2960 -20.2960 -20.2960 -10.7010 -10.7010 -10.6998 -10.6998 -7.6264 -7.6264 -7.6131 -7.6131 -7.5591 -7.5591 -7.5474 -7.5474 -7.4654 -7.4654 -7.4448 -7.4448 -7.2268 -7.2268 -7.2207 -7.2207 -5.8423 -5.8423 -5.7852 -5.7852 -5.6967 -5.6967 -5.6602 -5.6602 -5.6468 -5.6468 -5.6010 -5.6010 -5.5307 -5.5307 -5.5149 -5.5149 -5.4883 -5.4883 -5.4471 -5.4471 -5.3727 -5.3727 -5.3618 -5.3618 -5.3188 -5.3188 -5.2896 -5.2896 -5.1227 -5.1227 -5.0423 -5.0423 -4.9473 -4.9473 -4.9133 -4.9133 -4.2490 -4.2490 -4.2388 -4.2388 -4.2039 -4.2039 -4.2021 -4.2021 -2.1058 -2.1058 -2.0584 -2.0584 -0.7421 -0.7421 -0.7030 -0.7030 -0.5019 -0.5019 -0.4875 -0.4875 3.9754 3.9754 4.0020 4.0020 4.0439 4.0439 4.0600 4.0600 4.0790 4.0790 4.1374 4.1374 4.5135 4.5135 4.6879 4.6879 4.7306 4.7306 4.8638 4.8638 4.9258 4.9258 5.1121 5.1121 5.5285 5.5285 5.7384 5.7384 5.8097 5.8097 5.9776 5.9776 6.0314 6.0314 6.1045 6.1045 6.1247 6.1247 6.1561 6.1561 6.6664 6.6664 6.7916 6.7916 8.0298 8.0298 8.0959 8.0959 8.0960 8.0960 8.2314 8.2314 8.2730 8.2730 8.6551 8.6551 8.8547 8.8547 9.0961 9.0961 9.1697 9.1697 9.2149 9.2149 9.2912 9.2913 9.4900 9.4900 9.5179 9.5179 9.6597 9.6597 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 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 0.3449 0.2733 ( 24094 PWs) bands (ev): -20.8706 -20.8706 -20.8483 -20.8483 -20.8176 -20.8176 -20.8138 -20.8138 -20.7946 -20.7946 -20.7888 -20.7888 -20.7808 -20.7808 -20.7800 -20.7800 -20.2962 -20.2962 -20.2959 -20.2959 -10.7036 -10.7036 -10.6972 -10.6972 -7.6228 -7.6228 -7.6083 -7.6083 -7.5780 -7.5780 -7.5609 -7.5609 -7.4786 -7.4786 -7.4064 -7.4064 -7.2470 -7.2470 -7.2028 -7.2028 -5.8190 -5.8190 -5.8104 -5.8104 -5.7227 -5.7227 -5.7135 -5.7135 -5.6535 -5.6535 -5.5570 -5.5570 -5.5318 -5.5318 -5.4832 -5.4832 -5.4581 -5.4581 -5.4032 -5.4032 -5.3907 -5.3907 -5.3666 -5.3666 -5.3362 -5.3362 -5.3108 -5.3108 -5.0680 -5.0680 -5.0519 -5.0519 -4.9535 -4.9535 -4.9318 -4.9318 -4.2427 -4.2427 -4.2226 -4.2226 -4.2126 -4.2126 -4.2098 -4.2098 -2.1883 -2.1883 -2.1312 -2.1312 -0.7561 -0.7561 -0.6695 -0.6695 -0.4069 -0.4069 -0.3981 -0.3981 3.8803 3.8803 3.9144 3.9144 3.9670 3.9670 4.0414 4.0414 4.0707 4.0707 4.1627 4.1627 4.5483 4.5483 4.5647 4.5647 4.9123 4.9123 4.9603 4.9603 5.1885 5.1885 5.2831 5.2831 5.5540 5.5540 5.6573 5.6573 5.7483 5.7483 5.9046 5.9046 5.9380 5.9380 6.0858 6.0858 6.1976 6.1976 6.2453 6.2453 6.4129 6.4129 6.5523 6.5523 7.7978 7.7978 7.8837 7.8837 8.4948 8.4948 8.5809 8.5809 8.6633 8.6633 8.7191 8.7191 8.7555 8.7555 8.8365 8.8365 8.8954 8.8954 8.9189 8.9189 9.1716 9.1716 9.1894 9.1894 9.5752 9.5752 9.7400 9.7401 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 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 0.3449 0.6833 ( 24078 PWs) bands (ev): -20.8632 -20.8632 -20.8566 -20.8566 -20.8148 -20.8148 -20.8135 -20.8135 -20.7986 -20.7986 -20.7910 -20.7910 -20.7806 -20.7806 -20.7762 -20.7762 -20.2961 -20.2961 -20.2959 -20.2959 -10.7019 -10.7019 -10.6988 -10.6988 -7.6202 -7.6202 -7.6068 -7.6068 -7.5794 -7.5794 -7.5513 -7.5513 -7.4632 -7.4632 -7.4349 -7.4349 -7.2352 -7.2352 -7.2123 -7.2123 -5.8126 -5.8126 -5.8005 -5.8005 -5.7274 -5.7274 -5.7046 -5.7046 -5.6051 -5.6051 -5.5888 -5.5888 -5.5384 -5.5384 -5.5139 -5.5139 -5.4611 -5.4611 -5.4261 -5.4261 -5.3885 -5.3885 -5.3663 -5.3663 -5.3275 -5.3275 -5.3080 -5.3080 -5.0876 -5.0876 -5.0574 -5.0574 -4.9435 -4.9435 -4.9233 -4.9233 -4.2413 -4.2413 -4.2365 -4.2365 -4.2075 -4.2075 -4.2056 -4.2056 -2.1186 -2.1186 -2.1014 -2.1014 -0.7274 -0.7274 -0.7123 -0.7123 -0.4524 -0.4524 -0.4495 -0.4495 3.8869 3.8869 3.9562 3.9562 4.0460 4.0460 4.0632 4.0632 4.0741 4.0741 4.1194 4.1194 4.5542 4.5542 4.6000 4.6000 4.8039 4.8039 4.9135 4.9135 5.0397 5.0397 5.1843 5.1843 5.6014 5.6014 5.6597 5.6597 5.8316 5.8316 5.8881 5.8881 5.9791 5.9791 6.0976 6.0976 6.1661 6.1661 6.2348 6.2348 6.4918 6.4918 6.6351 6.6351 7.8226 7.8226 7.9495 7.9495 8.3202 8.3202 8.3636 8.3636 8.5226 8.5226 8.5630 8.5630 8.8477 8.8477 8.8960 8.8960 9.1221 9.1221 9.1880 9.1880 9.3383 9.3383 9.4661 9.4661 9.6221 9.6221 9.7452 9.7453 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 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 0.3449-0.5466 ( 24087 PWs) bands (ev): -20.8608 -20.8608 -20.8598 -20.8598 -20.8157 -20.8157 -20.8147 -20.8147 -20.7922 -20.7922 -20.7913 -20.7913 -20.7805 -20.7805 -20.7795 -20.7795 -20.2960 -20.2960 -20.2960 -20.2960 -10.7007 -10.7007 -10.7001 -10.7001 -7.6177 -7.6177 -7.6038 -7.6038 -7.5849 -7.5849 -7.5593 -7.5593 -7.4560 -7.4560 -7.4353 -7.4353 -7.2272 -7.2272 -7.2194 -7.2194 -5.8133 -5.8133 -5.7899 -5.7899 -5.7416 -5.7416 -5.7213 -5.7213 -5.6032 -5.6032 -5.5785 -5.5785 -5.5300 -5.5300 -5.5186 -5.5186 -5.4408 -5.4408 -5.4288 -5.4288 -5.3847 -5.3847 -5.3705 -5.3705 -5.3342 -5.3342 -5.3113 -5.3113 -5.0819 -5.0819 -5.0563 -5.0563 -4.9444 -4.9444 -4.9264 -4.9264 -4.2387 -4.2387 -4.2344 -4.2344 -4.2094 -4.2094 -4.2079 -4.2079 -2.1302 -2.1302 -2.1166 -2.1166 -0.7237 -0.7237 -0.7119 -0.7119 -0.4408 -0.4408 -0.4343 -0.4343 3.8821 3.8821 3.9061 3.9061 4.0426 4.0426 4.0572 4.0572 4.0822 4.0822 4.1029 4.1029 4.5732 4.5732 4.5911 4.5911 4.8465 4.8465 4.9179 4.9179 5.1499 5.1499 5.1928 5.1928 5.5872 5.5872 5.6431 5.6431 5.8243 5.8243 5.8693 5.8693 6.0038 6.0038 6.0969 6.0969 6.1737 6.1737 6.2452 6.2452 6.5016 6.5016 6.5503 6.5503 7.7647 7.7647 7.8312 7.8312 8.4010 8.4010 8.4487 8.4487 8.5927 8.5927 8.6266 8.6266 8.7525 8.7525 8.8767 8.8767 9.0328 9.0328 9.0823 9.0823 9.3115 9.3115 9.3888 9.3888 9.7068 9.7068 9.7332 9.7332 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 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 0.3449-0.1367 ( 24099 PWs) bands (ev): -20.8738 -20.8738 -20.8430 -20.8430 -20.8178 -20.8178 -20.8124 -20.8124 -20.8003 -20.8003 -20.7900 -20.7900 -20.7803 -20.7803 -20.7770 -20.7770 -20.2962 -20.2962 -20.2958 -20.2958 -10.7048 -10.7048 -10.6960 -10.6960 -7.6293 -7.6293 -7.6097 -7.6097 -7.5745 -7.5745 -7.5506 -7.5506 -7.4936 -7.4936 -7.3940 -7.3940 -7.2583 -7.2583 -7.1952 -7.1952 -5.8291 -5.8291 -5.8160 -5.8160 -5.7163 -5.7163 -5.6926 -5.6926 -5.6596 -5.6596 -5.5826 -5.5826 -5.5232 -5.5232 -5.4783 -5.4783 -5.4592 -5.4592 -5.4021 -5.4021 -5.3871 -5.3871 -5.3694 -5.3694 -5.3349 -5.3349 -5.3008 -5.3008 -5.0654 -5.0654 -5.0479 -5.0479 -4.9599 -4.9599 -4.9326 -4.9326 -4.2459 -4.2459 -4.2198 -4.2198 -4.2123 -4.2123 -4.2083 -4.2083 -2.2106 -2.2106 -2.1354 -2.1354 -0.7683 -0.7683 -0.6539 -0.6539 -0.3942 -0.3942 -0.3865 -0.3865 3.8952 3.8952 3.9164 3.9164 3.9833 3.9833 4.0404 4.0404 4.0777 4.0777 4.1666 4.1666 4.5039 4.5039 4.5514 4.5514 4.9155 4.9155 4.9928 4.9928 5.1549 5.1549 5.3064 5.3064 5.5373 5.5373 5.6734 5.6734 5.7403 5.7403 5.8458 5.8458 5.9579 5.9579 6.0541 6.0541 6.1955 6.1955 6.2559 6.2559 6.3951 6.3951 6.5738 6.5738 7.8411 7.8411 8.0993 8.0993 8.4634 8.4634 8.5498 8.5498 8.6674 8.6674 8.6971 8.6971 8.7901 8.7901 8.8596 8.8596 8.9030 8.9030 9.0032 9.0032 9.1324 9.1324 9.1983 9.1983 9.4801 9.4801 9.5964 9.5964 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 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 = 0.3333-0.0884 0.2733 ( 24094 PWs) bands (ev): -20.8706 -20.8706 -20.8483 -20.8483 -20.8176 -20.8176 -20.8138 -20.8138 -20.7946 -20.7946 -20.7887 -20.7887 -20.7808 -20.7808 -20.7800 -20.7800 -20.2962 -20.2962 -20.2959 -20.2959 -10.7036 -10.7036 -10.6972 -10.6972 -7.6228 -7.6228 -7.6083 -7.6083 -7.5780 -7.5780 -7.5609 -7.5609 -7.4786 -7.4786 -7.4064 -7.4064 -7.2470 -7.2470 -7.2028 -7.2028 -5.8190 -5.8190 -5.8104 -5.8104 -5.7227 -5.7227 -5.7135 -5.7135 -5.6535 -5.6535 -5.5570 -5.5570 -5.5318 -5.5318 -5.4832 -5.4832 -5.4581 -5.4581 -5.4032 -5.4032 -5.3907 -5.3907 -5.3666 -5.3666 -5.3362 -5.3362 -5.3108 -5.3108 -5.0680 -5.0680 -5.0519 -5.0519 -4.9535 -4.9535 -4.9318 -4.9318 -4.2427 -4.2427 -4.2226 -4.2226 -4.2126 -4.2126 -4.2098 -4.2098 -2.1883 -2.1883 -2.1312 -2.1312 -0.7561 -0.7561 -0.6695 -0.6695 -0.4069 -0.4069 -0.3981 -0.3981 3.8803 3.8803 3.9144 3.9144 3.9670 3.9670 4.0414 4.0414 4.0707 4.0707 4.1627 4.1627 4.5483 4.5483 4.5647 4.5647 4.9123 4.9123 4.9603 4.9603 5.1885 5.1885 5.2831 5.2831 5.5540 5.5540 5.6573 5.6573 5.7483 5.7483 5.9046 5.9046 5.9380 5.9380 6.0858 6.0858 6.1976 6.1976 6.2453 6.2453 6.4129 6.4129 6.5523 6.5523 7.7978 7.7978 7.8837 7.8837 8.4948 8.4948 8.5809 8.5809 8.6633 8.6633 8.7191 8.7191 8.7555 8.7555 8.8365 8.8365 8.8954 8.8954 8.9189 8.9189 9.1716 9.1716 9.1894 9.1894 9.5752 9.5752 9.7400 9.7400 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 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 = 0.3333-0.0884 0.6833 ( 24078 PWs) bands (ev): -20.8632 -20.8632 -20.8566 -20.8566 -20.8148 -20.8148 -20.8135 -20.8135 -20.7986 -20.7986 -20.7910 -20.7910 -20.7806 -20.7806 -20.7762 -20.7762 -20.2961 -20.2961 -20.2959 -20.2959 -10.7019 -10.7019 -10.6988 -10.6988 -7.6202 -7.6202 -7.6068 -7.6068 -7.5794 -7.5794 -7.5513 -7.5513 -7.4632 -7.4632 -7.4349 -7.4349 -7.2352 -7.2352 -7.2123 -7.2123 -5.8126 -5.8126 -5.8005 -5.8005 -5.7274 -5.7274 -5.7046 -5.7046 -5.6051 -5.6051 -5.5888 -5.5888 -5.5384 -5.5384 -5.5139 -5.5139 -5.4611 -5.4611 -5.4261 -5.4261 -5.3885 -5.3885 -5.3663 -5.3663 -5.3275 -5.3275 -5.3080 -5.3080 -5.0876 -5.0876 -5.0574 -5.0574 -4.9435 -4.9435 -4.9233 -4.9233 -4.2413 -4.2413 -4.2365 -4.2365 -4.2075 -4.2075 -4.2056 -4.2056 -2.1186 -2.1186 -2.1014 -2.1014 -0.7274 -0.7274 -0.7123 -0.7123 -0.4524 -0.4524 -0.4495 -0.4495 3.8869 3.8869 3.9562 3.9562 4.0460 4.0460 4.0632 4.0632 4.0741 4.0741 4.1194 4.1194 4.5542 4.5542 4.6000 4.6000 4.8039 4.8039 4.9135 4.9135 5.0397 5.0397 5.1843 5.1843 5.6014 5.6014 5.6597 5.6597 5.8316 5.8316 5.8881 5.8881 5.9791 5.9791 6.0976 6.0976 6.1661 6.1661 6.2348 6.2348 6.4918 6.4918 6.6351 6.6351 7.8226 7.8226 7.9495 7.9495 8.3202 8.3202 8.3636 8.3636 8.5226 8.5226 8.5630 8.5630 8.8477 8.8477 8.8960 8.8960 9.1221 9.1221 9.1880 9.1880 9.3383 9.3383 9.4661 9.4661 9.6221 9.6221 9.7452 9.7452 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 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 = 0.3333-0.0884-0.5466 ( 24087 PWs) bands (ev): -20.8608 -20.8608 -20.8598 -20.8598 -20.8157 -20.8157 -20.8147 -20.8147 -20.7922 -20.7922 -20.7913 -20.7913 -20.7805 -20.7805 -20.7795 -20.7795 -20.2960 -20.2960 -20.2960 -20.2960 -10.7007 -10.7007 -10.7001 -10.7001 -7.6177 -7.6177 -7.6038 -7.6038 -7.5849 -7.5849 -7.5593 -7.5593 -7.4560 -7.4560 -7.4353 -7.4353 -7.2272 -7.2272 -7.2194 -7.2194 -5.8133 -5.8133 -5.7899 -5.7899 -5.7416 -5.7416 -5.7213 -5.7213 -5.6032 -5.6032 -5.5785 -5.5785 -5.5300 -5.5300 -5.5186 -5.5186 -5.4408 -5.4408 -5.4288 -5.4288 -5.3847 -5.3847 -5.3705 -5.3705 -5.3342 -5.3342 -5.3113 -5.3113 -5.0819 -5.0819 -5.0563 -5.0563 -4.9444 -4.9444 -4.9264 -4.9264 -4.2387 -4.2387 -4.2344 -4.2344 -4.2094 -4.2094 -4.2079 -4.2079 -2.1302 -2.1302 -2.1166 -2.1166 -0.7237 -0.7237 -0.7119 -0.7119 -0.4408 -0.4408 -0.4343 -0.4343 3.8821 3.8821 3.9061 3.9061 4.0426 4.0426 4.0572 4.0572 4.0822 4.0822 4.1029 4.1029 4.5732 4.5732 4.5911 4.5911 4.8465 4.8465 4.9179 4.9179 5.1499 5.1499 5.1928 5.1928 5.5872 5.5872 5.6431 5.6431 5.8243 5.8243 5.8693 5.8693 6.0038 6.0038 6.0969 6.0969 6.1737 6.1737 6.2452 6.2452 6.5016 6.5016 6.5503 6.5503 7.7647 7.7647 7.8312 7.8312 8.4010 8.4010 8.4487 8.4487 8.5927 8.5927 8.6266 8.6266 8.7525 8.7525 8.8767 8.8767 9.0328 9.0328 9.0823 9.0823 9.3115 9.3115 9.3888 9.3888 9.7068 9.7068 9.7332 9.7332 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 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 = 0.3333-0.0884-0.1367 ( 24099 PWs) bands (ev): -20.8738 -20.8738 -20.8430 -20.8430 -20.8178 -20.8178 -20.8124 -20.8124 -20.8003 -20.8003 -20.7900 -20.7900 -20.7803 -20.7803 -20.7770 -20.7770 -20.2962 -20.2962 -20.2958 -20.2958 -10.7048 -10.7048 -10.6960 -10.6960 -7.6293 -7.6293 -7.6097 -7.6097 -7.5745 -7.5745 -7.5506 -7.5506 -7.4936 -7.4936 -7.3940 -7.3940 -7.2583 -7.2583 -7.1952 -7.1952 -5.8291 -5.8291 -5.8160 -5.8160 -5.7163 -5.7163 -5.6926 -5.6926 -5.6596 -5.6596 -5.5826 -5.5826 -5.5232 -5.5232 -5.4783 -5.4783 -5.4592 -5.4592 -5.4021 -5.4021 -5.3871 -5.3871 -5.3694 -5.3694 -5.3349 -5.3349 -5.3008 -5.3008 -5.0654 -5.0654 -5.0479 -5.0479 -4.9599 -4.9599 -4.9326 -4.9326 -4.2459 -4.2459 -4.2198 -4.2198 -4.2123 -4.2123 -4.2083 -4.2083 -2.2106 -2.2106 -2.1354 -2.1354 -0.7683 -0.7683 -0.6539 -0.6539 -0.3942 -0.3942 -0.3865 -0.3865 3.8952 3.8952 3.9164 3.9164 3.9833 3.9833 4.0404 4.0404 4.0777 4.0777 4.1666 4.1666 4.5039 4.5039 4.5514 4.5514 4.9155 4.9155 4.9928 4.9928 5.1549 5.1549 5.3064 5.3064 5.5373 5.5373 5.6734 5.6734 5.7403 5.7403 5.8458 5.8458 5.9579 5.9579 6.0541 6.0541 6.1955 6.1955 6.2559 6.2559 6.3951 6.3951 6.5738 6.5738 7.8411 7.8411 8.0993 8.0993 8.4634 8.4634 8.5498 8.5498 8.6674 8.6674 8.6971 8.6971 8.7901 8.7901 8.8596 8.8596 8.9030 8.9030 9.0032 9.0032 9.1324 9.1324 9.1983 9.1983 9.4801 9.4801 9.5964 9.5964 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 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 = 0.3333 0.2565 0.5466 ( 24070 PWs) bands (ev): -20.8644 -20.8644 -20.8550 -20.8550 -20.8148 -20.8148 -20.8118 -20.8118 -20.8019 -20.8019 -20.7910 -20.7910 -20.7807 -20.7807 -20.7749 -20.7749 -20.2961 -20.2961 -20.2959 -20.2959 -10.7024 -10.7024 -10.6984 -10.6984 -7.6217 -7.6217 -7.6077 -7.6077 -7.5776 -7.5776 -7.5463 -7.5463 -7.4691 -7.4691 -7.4327 -7.4327 -7.2386 -7.2386 -7.2095 -7.2095 -5.8123 -5.8123 -5.8051 -5.8051 -5.7265 -5.7265 -5.6831 -5.6831 -5.6216 -5.6216 -5.5948 -5.5948 -5.5310 -5.5310 -5.5089 -5.5089 -5.4754 -5.4754 -5.4247 -5.4247 -5.3914 -5.3914 -5.3634 -5.3634 -5.3248 -5.3248 -5.3064 -5.3064 -5.0896 -5.0896 -5.0578 -5.0578 -4.9434 -4.9434 -4.9221 -4.9221 -4.2428 -4.2428 -4.2369 -4.2369 -4.2068 -4.2068 -4.2045 -4.2045 -2.1163 -2.1163 -2.0938 -2.0938 -0.7330 -0.7330 -0.7082 -0.7082 -0.4565 -0.4565 -0.4552 -0.4552 3.8853 3.8853 3.9893 3.9893 4.0461 4.0461 4.0569 4.0569 4.0831 4.0831 4.1241 4.1241 4.5405 4.5405 4.6043 4.6043 4.7850 4.7850 4.9052 4.9052 4.9953 4.9953 5.1857 5.1857 5.6103 5.6103 5.6629 5.6629 5.8335 5.8335 5.9093 5.9093 5.9526 5.9526 6.0944 6.0944 6.1724 6.1724 6.2239 6.2239 6.4873 6.4873 6.6723 6.6723 7.8200 7.8200 8.1330 8.1330 8.2319 8.2319 8.2988 8.2988 8.5043 8.5043 8.5230 8.5230 8.8372 8.8372 8.9708 8.9708 9.1572 9.1572 9.2198 9.2198 9.3242 9.3242 9.4771 9.4771 9.6031 9.6031 9.7611 9.7611 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 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 = 0.3333 0.2565 0.9566 ( 24077 PWs) bands (ev): -20.8606 -20.8606 -20.8588 -20.8588 -20.8126 -20.8126 -20.8119 -20.8119 -20.8013 -20.8013 -20.7971 -20.7971 -20.7772 -20.7772 -20.7750 -20.7750 -20.2960 -20.2960 -20.2959 -20.2959 -10.7011 -10.7011 -10.6996 -10.6996 -7.6216 -7.6216 -7.6149 -7.6149 -7.5650 -7.5650 -7.5482 -7.5482 -7.4615 -7.4615 -7.4448 -7.4448 -7.2292 -7.2292 -7.2183 -7.2183 -5.8259 -5.8259 -5.8039 -5.8039 -5.6978 -5.6978 -5.6831 -5.6831 -5.6260 -5.6260 -5.5927 -5.5927 -5.5369 -5.5369 -5.5207 -5.5207 -5.4727 -5.4727 -5.4436 -5.4436 -5.3762 -5.3762 -5.3641 -5.3641 -5.3142 -5.3142 -5.3037 -5.3037 -5.1001 -5.1001 -5.0635 -5.0635 -4.9372 -4.9372 -4.9199 -4.9199 -4.2448 -4.2448 -4.2405 -4.2405 -4.2045 -4.2045 -4.2031 -4.2031 -2.0984 -2.0984 -2.0783 -2.0783 -0.7262 -0.7262 -0.7185 -0.7185 -0.4863 -0.4863 -0.4815 -0.4815 3.9514 3.9514 4.0028 4.0028 4.0511 4.0511 4.0572 4.0572 4.0757 4.0757 4.1215 4.1215 4.5417 4.5417 4.6126 4.6126 4.7814 4.7814 4.8851 4.8851 4.9669 4.9669 5.0709 5.0709 5.6354 5.6354 5.6891 5.6891 5.8702 5.8702 5.9309 5.9309 5.9918 5.9918 6.0571 6.0571 6.1415 6.1415 6.1771 6.1771 6.6468 6.6468 6.7241 6.7241 7.9949 7.9949 8.0838 8.0838 8.1580 8.1580 8.2519 8.2519 8.3668 8.3668 8.4789 8.4789 8.9361 8.9361 8.9662 8.9662 9.1943 9.1943 9.2807 9.2807 9.3440 9.3440 9.3829 9.3829 9.5591 9.5591 9.5774 9.5774 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 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 = 0.3333 0.2565-0.2733 ( 24068 PWs) bands (ev): -20.8736 -20.8736 -20.8416 -20.8416 -20.8170 -20.8170 -20.8116 -20.8116 -20.8048 -20.8048 -20.7915 -20.7915 -20.7794 -20.7794 -20.7749 -20.7749 -20.2963 -20.2963 -20.2957 -20.2957 -10.7058 -10.7058 -10.6949 -10.6949 -7.6294 -7.6294 -7.5991 -7.5991 -7.5757 -7.5757 -7.5461 -7.5461 -7.4953 -7.4953 -7.4006 -7.4006 -7.2677 -7.2677 -7.1878 -7.1878 -5.8132 -5.8132 -5.7997 -5.7997 -5.7263 -5.7263 -5.6778 -5.6778 -5.6431 -5.6431 -5.6149 -5.6149 -5.5317 -5.5317 -5.4882 -5.4882 -5.4564 -5.4564 -5.4267 -5.4267 -5.3917 -5.3917 -5.3688 -5.3688 -5.3457 -5.3457 -5.2968 -5.2968 -5.0708 -5.0708 -5.0374 -5.0374 -4.9641 -4.9641 -4.9294 -4.9294 -4.2454 -4.2454 -4.2218 -4.2218 -4.2117 -4.2117 -4.2057 -4.2057 -2.1803 -2.1803 -2.1164 -2.1164 -0.7734 -0.7734 -0.6592 -0.6592 -0.3853 -0.3853 -0.3810 -0.3810 3.8469 3.8469 3.9299 3.9299 4.0315 4.0315 4.0760 4.0760 4.1308 4.1308 4.1442 4.1442 4.4636 4.4636 4.5828 4.5828 4.8063 4.8063 4.9522 4.9522 5.0635 5.0635 5.2604 5.2604 5.4785 5.4785 5.6529 5.6529 5.7742 5.7742 5.8051 5.8051 5.9126 5.9126 6.0406 6.0406 6.2181 6.2181 6.2804 6.2804 6.3713 6.3713 6.5563 6.5563 7.7725 7.7725 8.2745 8.2745 8.3172 8.3172 8.4022 8.4022 8.7302 8.7302 8.7933 8.7933 8.8604 8.8604 9.0167 9.0167 9.0968 9.0968 9.1633 9.1633 9.3602 9.3602 9.4443 9.4443 9.5883 9.5883 9.6773 9.6773 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 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 = 0.3333 0.2565 0.1367 ( 24065 PWs) bands (ev): -20.8766 -20.8766 -20.8340 -20.8340 -20.8173 -20.8173 -20.8116 -20.8116 -20.8086 -20.8086 -20.7954 -20.7954 -20.7760 -20.7760 -20.7748 -20.7748 -20.2963 -20.2963 -20.2957 -20.2957 -10.7071 -10.7071 -10.6937 -10.6937 -7.6340 -7.6340 -7.6029 -7.6029 -7.5582 -7.5582 -7.5458 -7.5458 -7.5113 -7.5113 -7.3874 -7.3874 -7.2813 -7.2813 -7.1804 -7.1804 -5.8190 -5.8190 -5.8062 -5.8062 -5.6923 -5.6923 -5.6773 -5.6773 -5.6502 -5.6502 -5.6204 -5.6204 -5.5693 -5.5693 -5.4690 -5.4690 -5.4434 -5.4434 -5.4397 -5.4397 -5.3951 -5.3951 -5.3659 -5.3659 -5.3453 -5.3453 -5.2883 -5.2883 -5.0681 -5.0681 -5.0265 -5.0265 -4.9741 -4.9741 -4.9327 -4.9327 -4.2478 -4.2478 -4.2160 -4.2160 -4.2133 -4.2133 -4.2047 -4.2047 -2.2033 -2.2033 -2.1236 -2.1236 -0.7882 -0.7882 -0.6413 -0.6413 -0.3590 -0.3590 -0.3568 -0.3568 3.8387 3.8387 3.9743 3.9743 4.0240 4.0240 4.0888 4.0888 4.1331 4.1331 4.1530 4.1530 4.4179 4.4179 4.5448 4.5448 4.8188 4.8188 4.9987 4.9987 5.0774 5.0774 5.2429 5.2429 5.4372 5.4372 5.6058 5.6058 5.6479 5.6479 5.7612 5.7612 5.9118 5.9118 6.0837 6.0837 6.2250 6.2250 6.2932 6.2932 6.3958 6.3958 6.5158 6.5158 7.9554 7.9554 8.2686 8.2686 8.3794 8.3794 8.4301 8.4301 8.7218 8.7218 8.9088 8.9088 9.0243 9.0243 9.0695 9.0695 9.1214 9.1214 9.1882 9.1882 9.2940 9.2940 9.4086 9.4086 9.4514 9.4515 9.5269 9.5269 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 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 = 0.3333-0.4332 0.0000 ( 24076 PWs) bands (ev): -20.8661 -20.8661 -20.8536 -20.8536 -20.8162 -20.8162 -20.8104 -20.8104 -20.8004 -20.8004 -20.7923 -20.7923 -20.7791 -20.7791 -20.7765 -20.7765 -20.2961 -20.2961 -20.2959 -20.2959 -10.7015 -10.7015 -10.6993 -10.6993 -7.6284 -7.6284 -7.6019 -7.6019 -7.5854 -7.5854 -7.5402 -7.5402 -7.4809 -7.4809 -7.4200 -7.4200 -7.2336 -7.2336 -7.2146 -7.2146 -5.8428 -5.8428 -5.7720 -5.7720 -5.7540 -5.7540 -5.6659 -5.6659 -5.6326 -5.6326 -5.5877 -5.5877 -5.5299 -5.5299 -5.5107 -5.5107 -5.4598 -5.4598 -5.4363 -5.4363 -5.3752 -5.3752 -5.3603 -5.3603 -5.3345 -5.3345 -5.2871 -5.2871 -5.1049 -5.1049 -5.0451 -5.0451 -4.9524 -4.9524 -4.9173 -4.9173 -4.2471 -4.2471 -4.2327 -4.2327 -4.2071 -4.2071 -4.2050 -4.2050 -2.1471 -2.1471 -2.0925 -2.0925 -0.7513 -0.7513 -0.6831 -0.6831 -0.4656 -0.4656 -0.4504 -0.4504 3.9298 3.9298 3.9716 3.9716 4.0253 4.0253 4.0560 4.0560 4.0736 4.0736 4.1090 4.1090 4.5346 4.5346 4.6189 4.6189 4.8088 4.8088 4.9066 4.9066 5.0798 5.0798 5.1949 5.1949 5.5532 5.5532 5.7003 5.7003 5.8123 5.8123 5.9474 5.9474 6.0029 6.0029 6.0269 6.0269 6.1637 6.1637 6.2711 6.2711 6.5426 6.5426 6.7081 6.7081 7.7050 7.7050 8.1788 8.1788 8.2671 8.2671 8.4204 8.4204 8.5062 8.5062 8.6571 8.6571 8.6904 8.6904 8.8702 8.8702 9.0776 9.0776 9.1081 9.1081 9.1792 9.1792 9.2891 9.2891 9.4383 9.4383 9.6187 9.6187 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 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 = 0.3333-0.4332 0.4100 ( 24078 PWs) bands (ev): -20.8642 -20.8642 -20.8560 -20.8560 -20.8158 -20.8158 -20.8156 -20.8156 -20.7933 -20.7933 -20.7861 -20.7861 -20.7844 -20.7844 -20.7790 -20.7790 -20.2961 -20.2961 -20.2959 -20.2959 -10.7027 -10.7027 -10.6981 -10.6981 -7.6177 -7.6177 -7.5976 -7.5976 -7.5831 -7.5831 -7.5670 -7.5670 -7.4535 -7.4535 -7.4362 -7.4362 -7.2403 -7.2403 -7.2070 -7.2070 -5.8041 -5.8041 -5.7770 -5.7770 -5.7431 -5.7431 -5.7373 -5.7373 -5.6035 -5.6035 -5.5824 -5.5824 -5.5411 -5.5411 -5.4907 -5.4907 -5.4632 -5.4632 -5.4207 -5.4207 -5.3950 -5.3950 -5.3727 -5.3727 -5.3369 -5.3369 -5.3108 -5.3108 -5.0840 -5.0840 -5.0415 -5.0415 -4.9520 -4.9520 -4.9263 -4.9263 -4.2374 -4.2374 -4.2308 -4.2308 -4.2127 -4.2127 -4.2078 -4.2078 -2.1338 -2.1338 -2.1201 -2.1201 -0.7287 -0.7287 -0.7075 -0.7075 -0.4240 -0.4240 -0.4125 -0.4125 3.8257 3.8257 3.9148 3.9148 4.0428 4.0428 4.0576 4.0576 4.0741 4.0741 4.1313 4.1313 4.5746 4.5746 4.6064 4.6064 4.8019 4.8019 4.9550 4.9550 5.1252 5.1252 5.2264 5.2264 5.5312 5.5312 5.6930 5.6930 5.7916 5.7916 5.8164 5.8164 5.9555 5.9555 6.1141 6.1141 6.2109 6.2109 6.3133 6.3133 6.3468 6.3468 6.5564 6.5564 7.7249 7.7249 7.7464 7.7464 8.4113 8.4113 8.6134 8.6134 8.6421 8.6421 8.7019 8.7019 8.7954 8.7954 8.8205 8.8205 9.0106 9.0106 9.2287 9.2287 9.3490 9.3490 9.4471 9.4471 9.7500 9.7500 9.7820 9.7820 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 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 = 0.3333-0.4332-0.8200 ( 24078 PWs) bands (ev): -20.8730 -20.8730 -20.8421 -20.8421 -20.8165 -20.8165 -20.8121 -20.8121 -20.8053 -20.8053 -20.7921 -20.7921 -20.7790 -20.7790 -20.7745 -20.7745 -20.2963 -20.2963 -20.2957 -20.2957 -10.7061 -10.7061 -10.6947 -10.6947 -7.6285 -7.6285 -7.5930 -7.5930 -7.5766 -7.5766 -7.5467 -7.5467 -7.4928 -7.4928 -7.4067 -7.4067 -7.2702 -7.2702 -7.1855 -7.1855 -5.8031 -5.8031 -5.7885 -5.7885 -5.7303 -5.7303 -5.6763 -5.6763 -5.6351 -5.6351 -5.6189 -5.6189 -5.5377 -5.5377 -5.5053 -5.5053 -5.4539 -5.4539 -5.4446 -5.4446 -5.3988 -5.3988 -5.3658 -5.3658 -5.3411 -5.3411 -5.2962 -5.2962 -5.0748 -5.0748 -5.0334 -5.0334 -4.9653 -4.9653 -4.9272 -4.9272 -4.2446 -4.2446 -4.2228 -4.2228 -4.2123 -4.2123 -4.2044 -4.2044 -2.1612 -2.1612 -2.1058 -2.1058 -0.7739 -0.7739 -0.6646 -0.6646 -0.3831 -0.3831 -0.3805 -0.3805 3.8251 3.8251 3.9522 3.9522 4.0370 4.0370 4.0851 4.0851 4.1385 4.1385 4.1489 4.1489 4.4706 4.4706 4.5978 4.5978 4.7396 4.7396 4.9220 4.9220 5.0579 5.0579 5.2055 5.2055 5.4550 5.4550 5.6563 5.6563 5.6822 5.6822 5.8579 5.8579 5.8920 5.8920 6.0715 6.0715 6.2345 6.2345 6.3013 6.3013 6.3564 6.3564 6.5465 6.5465 7.7415 7.7415 8.2497 8.2497 8.2720 8.2720 8.3043 8.3043 8.8121 8.8121 8.8404 8.8404 8.8887 8.8887 8.9822 8.9822 9.3010 9.3010 9.3694 9.3694 9.4282 9.4282 9.5624 9.5624 9.7713 9.7713 9.7959 9.7960 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 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 7.1823 ev ! total energy = -806.44674123 Ry Harris-Foulkes estimate = -806.44674124 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.39165398 Ry hartree contribution = 122.74673605 Ry xc contribution = -290.16531413 Ry ewald contribution = -503.63650918 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file RbBa4Sb3O.save init_run : 13.49s CPU 13.82s WALL ( 1 calls) electrons : 594.79s CPU 602.12s WALL ( 1 calls) Called by init_run: wfcinit : 12.16s CPU 12.27s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 507.06s CPU 509.46s WALL ( 14 calls) sum_band : 81.54s CPU 84.08s WALL ( 14 calls) v_of_rho : 0.44s CPU 0.43s WALL ( 15 calls) v_h : 0.04s CPU 0.04s WALL ( 15 calls) v_xc : 0.40s CPU 0.40s WALL ( 15 calls) newd : 5.44s CPU 7.78s WALL ( 15 calls) mix_rho : 0.33s CPU 0.33s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.98s CPU 1.02s WALL ( 522 calls) cegterg : 488.48s CPU 490.69s WALL ( 252 calls) Called by sum_band: sum_band:bec : 5.32s CPU 5.29s WALL ( 252 calls) addusdens : 2.98s CPU 5.09s WALL ( 14 calls) Called by *egterg: h_psi : 357.21s CPU 359.26s WALL ( 1252 calls) s_psi : 26.46s CPU 26.39s WALL ( 1252 calls) g_psi : 0.28s CPU 0.29s WALL ( 982 calls) cdiaghg : 74.38s CPU 74.62s WALL ( 1234 calls) cegterg:over : 15.41s CPU 15.34s WALL ( 982 calls) cegterg:upda : 12.16s CPU 12.25s WALL ( 982 calls) cegterg:last : 4.58s CPU 4.54s WALL ( 252 calls) cdiaghg:chol : 3.15s CPU 3.20s WALL ( 1234 calls) cdiaghg:inve : 2.68s CPU 2.65s WALL ( 1234 calls) cdiaghg:para : 5.49s CPU 5.53s WALL ( 2468 calls) Called by h_psi: h_psi:vloc : 311.43s CPU 313.40s WALL ( 1252 calls) h_psi:vnl : 45.17s CPU 45.24s WALL ( 1252 calls) add_vuspsi : 22.95s CPU 22.99s WALL ( 1252 calls) General routines calbec : 30.66s CPU 30.70s WALL ( 1504 calls) fft : 1.05s CPU 1.11s WALL ( 449 calls) ffts : 0.20s CPU 0.20s WALL ( 116 calls) fftw : 357.30s CPU 359.24s WALL ( 528048 calls) interpolate : 0.46s CPU 0.49s WALL ( 116 calls) Parallel routines fft_scatter : 205.84s CPU 206.73s WALL ( 528613 calls) PWSCF : 10m27.12s CPU 10m42.98s WALL This run was terminated on: 22:57:17 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=