Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:29:13 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 29 17 4 1849 809 116 Max 30 18 5 1860 834 131 Sum 2107 1237 349 133553 59111 8943 bravais-lattice index = 14 lattice parameter (alat) = 9.7561 a.u. unit-cell volume = 1356.1246 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 9.756088 celldm(2)= 1.000000 celldm(3)= 1.686327 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.686327 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.593005 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8431635 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8431635 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8431635 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1976683), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1976683), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1976683), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1976683), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1976683), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1976683), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1976683), wk = 0.0370370 k( 15) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.4811252 -0.1976683), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 133553 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 59111 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 208, 96) NL pseudopotentials 0.50 Mb ( 104, 316) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1855) G-vector shells 0.01 Mb ( 918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 208, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.93 Mb ( 316, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.95670, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 20.5 secs total energy = -409.40144554 Ry Harris-Foulkes estimate = -412.30848240 Ry estimated scf accuracy < 3.99504041 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.5 total cpu time spent up to now is 32.2 secs total energy = -410.54702246 Ry Harris-Foulkes estimate = -412.39746871 Ry estimated scf accuracy < 3.82976489 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 1.9 total cpu time spent up to now is 39.8 secs total energy = -410.57353877 Ry Harris-Foulkes estimate = -410.88535081 Ry estimated scf accuracy < 0.50153269 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 6.2 total cpu time spent up to now is 55.3 secs total energy = -411.31542393 Ry Harris-Foulkes estimate = -411.66616787 Ry estimated scf accuracy < 1.17077122 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 62.6 secs total energy = -411.20728464 Ry Harris-Foulkes estimate = -411.34505965 Ry estimated scf accuracy < 0.48813392 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 2.3 total cpu time spent up to now is 73.3 secs total energy = -411.31847236 Ry Harris-Foulkes estimate = -411.31648541 Ry estimated scf accuracy < 0.01645304 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 8.3 total cpu time spent up to now is 89.4 secs total energy = -411.31805136 Ry Harris-Foulkes estimate = -411.32215612 Ry estimated scf accuracy < 0.02082569 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 96.2 secs total energy = -411.31399856 Ry Harris-Foulkes estimate = -411.31831512 Ry estimated scf accuracy < 0.01206170 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 3.1 total cpu time spent up to now is 106.3 secs total energy = -411.31635658 Ry Harris-Foulkes estimate = -411.31642711 Ry estimated scf accuracy < 0.00034669 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.33E-07, avg # of iterations = 3.8 total cpu time spent up to now is 115.1 secs total energy = -411.31627782 Ry Harris-Foulkes estimate = -411.31638188 Ry estimated scf accuracy < 0.00020150 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 3.6 total cpu time spent up to now is 125.7 secs total energy = -411.31633150 Ry Harris-Foulkes estimate = -411.31634218 Ry estimated scf accuracy < 0.00002814 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.5 total cpu time spent up to now is 134.2 secs total energy = -411.31633235 Ry Harris-Foulkes estimate = -411.31633428 Ry estimated scf accuracy < 0.00000715 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 144.1 secs total energy = -411.31633273 Ry Harris-Foulkes estimate = -411.31633335 Ry estimated scf accuracy < 0.00000167 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.9 total cpu time spent up to now is 155.2 secs total energy = -411.31633289 Ry Harris-Foulkes estimate = -411.31633302 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-10, avg # of iterations = 2.9 total cpu time spent up to now is 164.5 secs total energy = -411.31633294 Ry Harris-Foulkes estimate = -411.31633297 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-11, avg # of iterations = 3.6 total cpu time spent up to now is 176.0 secs total energy = -411.31633296 Ry Harris-Foulkes estimate = -411.31633298 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 1.0 total cpu time spent up to now is 183.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7379 PWs) bands (ev): -24.3989 -24.3989 -24.3937 -24.3937 -15.1987 -15.1987 -14.9835 -14.9835 -13.5609 -13.5609 -13.5578 -13.5578 -13.5535 -13.5535 -13.5520 -13.5520 -13.5468 -13.5468 -13.1753 -13.1753 -8.0883 -8.0883 -8.0840 -8.0840 -7.8360 -7.8360 -7.8329 -7.8329 -7.8156 -7.8156 -7.8003 -7.8003 -4.3084 -4.3084 -3.3800 -3.3800 -1.4471 -1.4471 -1.3284 -1.3284 -1.3222 -1.3222 -1.2284 -1.2284 -1.2263 -1.2263 -1.1151 -1.1151 0.5819 0.5819 0.9565 0.9565 0.9586 0.9586 1.3218 1.3218 1.3315 1.3315 1.7920 1.7920 1.8178 1.8178 1.8420 1.8420 1.8618 1.8618 1.8789 1.8789 2.3618 2.3618 2.5349 2.5349 2.5824 2.5824 2.5917 2.5917 3.3305 3.3305 3.3431 3.3431 8.1454 8.1454 10.6591 10.6591 10.7994 10.7994 11.3503 11.3503 11.9429 11.9430 11.9503 11.9504 12.4056 12.4067 12.4070 12.7467 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 0.0000 0.0000 0.0000 0.0000 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 0.1977 ( 7404 PWs) bands (ev): -24.3976 -24.3976 -24.3950 -24.3950 -15.1521 -15.1521 -15.0458 -15.0458 -13.5588 -13.5563 -13.5559 -13.5533 -13.5521 -13.5495 -13.5492 -13.5466 -13.4568 -13.4568 -13.2658 -13.2658 -8.0887 -8.0866 -8.0851 -8.0829 -7.8380 -7.8365 -7.8326 -7.8310 -7.8117 -7.8102 -7.8039 -7.8025 -4.1149 -4.1147 -3.6620 -3.6617 -1.3726 -1.3659 -1.3373 -1.3366 -1.3220 -1.3188 -1.2263 -1.2225 -1.1796 -1.1790 -1.1749 -1.1736 0.9052 0.9053 1.0208 1.0262 1.0289 1.0303 1.1856 1.1898 1.2273 1.2371 1.5446 1.5447 1.7949 1.7957 1.8048 1.8153 1.8166 1.8171 1.8262 1.8357 2.4105 2.4112 2.4955 2.4956 2.5754 2.5857 2.9646 2.9768 3.0464 3.0579 3.3886 3.4009 8.5536 8.5536 9.5487 9.5488 11.5194 11.5201 11.5682 11.5683 11.9505 11.9602 12.1794 12.1829 12.2863 12.2918 12.3689 12.3693 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 7381 PWs) bands (ev): -24.3984 -24.3984 -24.3933 -24.3933 -15.1440 -15.1438 -14.9291 -14.9290 -13.7736 -13.7719 -13.6334 -13.6321 -13.5650 -13.5648 -13.5561 -13.5559 -13.4104 -13.4084 -13.1813 -13.1803 -8.0895 -8.0880 -8.0795 -8.0781 -7.8327 -7.8322 -7.8301 -7.8299 -7.8188 -7.8171 -7.7963 -7.7949 -4.1810 -4.1800 -3.2713 -3.2701 -1.7869 -1.7828 -1.3968 -1.3959 -1.2522 -1.2482 -1.1205 -1.1205 -1.0532 -1.0514 -0.9542 -0.9500 0.5928 0.5948 0.8981 0.9009 0.9911 0.9924 1.2562 1.2571 1.3258 1.3279 1.5251 1.5282 1.7331 1.7364 1.8390 1.8515 1.8894 1.8970 1.9403 1.9437 2.2888 2.2982 2.4200 2.4219 2.5767 2.5784 2.6874 2.6967 3.2336 3.2346 3.3392 3.3396 8.5396 8.5399 10.8684 10.8690 10.9974 10.9987 11.3960 11.3983 11.7686 11.7694 12.0809 12.0821 12.1365 12.1369 12.4236 12.4249 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1977 ( 7394 PWs) bands (ev): -24.3971 -24.3971 -24.3946 -24.3946 -15.0979 -15.0977 -14.9919 -14.9917 -13.7190 -13.7181 -13.6529 -13.6520 -13.5629 -13.5625 -13.5584 -13.5580 -13.3641 -13.3630 -13.2471 -13.2466 -8.0873 -8.0846 -8.0824 -8.0796 -7.8339 -7.8328 -7.8301 -7.8288 -7.8123 -7.8108 -7.8010 -7.7998 -3.9974 -3.9969 -3.5582 -3.5575 -1.6520 -1.6479 -1.4869 -1.4827 -1.1708 -1.1694 -1.1310 -1.1294 -1.0442 -1.0430 -0.9846 -0.9820 0.8508 0.8520 0.9717 0.9747 1.0538 1.0547 1.1475 1.1521 1.2225 1.2249 1.3890 1.3942 1.6995 1.7074 1.7460 1.7542 1.7827 1.7961 1.8802 1.8923 2.3994 2.4076 2.4640 2.4663 2.6118 2.6190 2.9393 2.9503 3.0107 3.0210 3.3333 3.3444 8.9063 8.9064 9.8238 9.8240 11.5509 11.5536 11.6783 11.6799 11.8990 11.9015 12.0724 12.0741 12.1912 12.1932 12.3493 12.3531 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 7366 PWs) bands (ev): -24.3973 -24.3973 -24.3925 -24.3925 -15.0036 -15.0032 -14.8062 -14.8059 -13.9987 -13.9971 -13.8315 -13.8298 -13.5842 -13.5841 -13.5679 -13.5677 -13.3243 -13.3227 -13.1976 -13.1963 -8.0906 -8.0893 -8.0699 -8.0686 -7.8357 -7.8345 -7.8221 -7.8211 -7.8165 -7.8155 -7.7853 -7.7845 -3.8591 -3.8578 -3.0401 -3.0382 -2.1909 -2.1874 -1.5554 -1.5544 -1.0850 -1.0805 -0.9399 -0.9382 -0.9029 -0.9028 -0.6707 -0.6678 0.6249 0.6292 0.7817 0.7846 0.9314 0.9360 1.0017 1.0061 1.1457 1.1494 1.4078 1.4117 1.6462 1.6474 1.7175 1.7184 1.8925 1.8941 2.0273 2.0323 2.2329 2.2385 2.3893 2.3920 2.6219 2.6301 2.6900 2.6973 3.0172 3.0177 3.3570 3.3574 9.4834 9.4837 11.0524 11.0532 11.2364 11.2372 11.3873 11.3904 11.6487 11.6503 11.9447 11.9461 12.3750 12.3768 12.5075 12.5100 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1977 ( 7370 PWs) bands (ev): -24.3961 -24.3961 -24.3937 -24.3937 -14.9616 -14.9613 -14.8644 -14.8643 -13.9452 -13.9445 -13.8635 -13.8625 -13.5801 -13.5800 -13.5720 -13.5718 -13.2950 -13.2940 -13.2313 -13.2308 -8.0851 -8.0840 -8.0748 -8.0737 -7.8313 -7.8303 -7.8240 -7.8229 -7.8104 -7.8093 -7.7935 -7.7932 -3.7095 -3.7089 -3.3296 -3.3287 -1.9595 -1.9569 -1.6779 -1.6763 -1.0044 -1.0028 -0.9309 -0.9302 -0.8817 -0.8812 -0.7412 -0.7395 0.7178 0.7187 0.8341 0.8355 0.9068 0.9094 1.0801 1.0864 1.1738 1.1767 1.3315 1.3347 1.5128 1.5200 1.6138 1.6241 1.7453 1.7548 1.9099 1.9154 2.3895 2.3958 2.4942 2.4973 2.6627 2.6669 2.8974 2.9025 2.9538 2.9626 3.2387 3.2450 9.7527 9.7530 10.4455 10.4461 11.2629 11.2639 11.4487 11.4507 11.9075 11.9101 12.0808 12.0822 12.3371 12.3407 12.4612 12.4636 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7352 PWs) bands (ev): -24.3968 -24.3968 -24.3921 -24.3921 -14.8972 -14.8972 -14.7466 -14.7466 -14.0845 -14.0845 -13.9738 -13.9738 -13.5936 -13.5936 -13.5735 -13.5735 -13.2912 -13.2912 -13.2099 -13.2099 -8.0907 -8.0907 -8.0649 -8.0649 -7.8380 -7.8380 -7.8190 -7.8190 -7.8122 -7.8122 -7.7790 -7.7790 -3.6173 -3.6173 -2.9814 -2.9814 -2.3323 -2.3323 -1.6606 -1.6606 -0.9504 -0.9504 -0.9333 -0.9333 -0.7899 -0.7899 -0.5296 -0.5296 0.5536 0.5536 0.7225 0.7225 0.7615 0.7615 0.8906 0.8906 1.1873 1.1873 1.3710 1.3710 1.6245 1.6245 1.6897 1.6897 1.9002 1.9002 1.9973 1.9973 2.3165 2.3165 2.3951 2.3951 2.5668 2.5668 2.6945 2.6945 2.9111 2.9111 3.3718 3.3718 10.3322 10.3322 10.6610 10.6610 11.2915 11.2915 11.3960 11.3960 11.7296 11.7296 11.8980 11.8980 12.1940 12.1940 12.6145 12.6145 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1977 ( 7398 PWs) bands (ev): -24.3956 -24.3956 -24.3933 -24.3933 -14.8640 -14.8640 -14.7895 -14.7894 -14.0517 -14.0517 -13.9972 -13.9972 -13.5887 -13.5886 -13.5786 -13.5785 -13.2708 -13.2707 -13.2301 -13.2300 -8.0844 -8.0838 -8.0713 -8.0711 -7.8317 -7.8311 -7.8211 -7.8203 -7.8080 -7.8072 -7.7893 -7.7892 -3.5089 -3.5087 -3.2198 -3.2198 -2.0939 -2.0938 -1.7891 -1.7888 -0.9110 -0.9107 -0.8584 -0.8577 -0.7960 -0.7956 -0.6230 -0.6225 0.5841 0.5874 0.6837 0.6898 0.8780 0.8788 0.9715 0.9797 1.2211 1.2247 1.3305 1.3350 1.5029 1.5032 1.5872 1.5902 1.7012 1.7040 1.8660 1.8680 2.4315 2.4351 2.4773 2.4799 2.7459 2.7466 2.7835 2.7879 2.9702 2.9783 3.1978 3.2007 10.4766 10.4776 10.7099 10.7108 11.1168 11.1186 11.2778 11.2805 11.8803 11.8823 12.0355 12.0367 12.0769 12.0772 12.4935 12.4936 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 7377 PWs) bands (ev): -24.3976 -24.3976 -24.3927 -24.3927 -15.0444 -15.0440 -14.8389 -14.8386 -13.9464 -13.9447 -13.7714 -13.7697 -13.5812 -13.5811 -13.5687 -13.5685 -13.3401 -13.3382 -13.1932 -13.1918 -8.0929 -8.0906 -8.0705 -8.0680 -7.8388 -7.8373 -7.8240 -7.8223 -7.8143 -7.8124 -7.7886 -7.7873 -3.9492 -3.9479 -3.0906 -3.0887 -2.1036 -2.0996 -1.5316 -1.5303 -1.1265 -1.1223 -1.0087 -1.0083 -0.8644 -0.8631 -0.7820 -0.7778 0.6274 0.6315 0.7977 0.8006 0.9737 0.9750 1.0619 1.0642 1.1827 1.1835 1.4246 1.4304 1.7321 1.7353 1.7836 1.7880 1.8256 1.8286 2.0172 2.0224 2.1959 2.2035 2.4987 2.5024 2.5436 2.5477 2.6656 2.6746 3.0956 3.0969 3.3363 3.3371 9.2016 9.2019 11.1221 11.1233 11.1537 11.1562 11.3450 11.3455 11.7998 11.8017 11.9020 11.9041 12.1704 12.1732 12.4987 12.5024 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1977 ( 7385 PWs) bands (ev): -24.3964 -24.3964 -24.3939 -24.3939 -15.0006 -15.0003 -14.8995 -14.8993 -13.8892 -13.8885 -13.8037 -13.8028 -13.5784 -13.5782 -13.5717 -13.5715 -13.3071 -13.3061 -13.2333 -13.2327 -8.0893 -8.0879 -8.0728 -8.0712 -7.8378 -7.8371 -7.8202 -7.8183 -7.8113 -7.8089 -7.7958 -7.7948 -3.7876 -3.7869 -3.3844 -3.3834 -1.8944 -1.8912 -1.6421 -1.6400 -1.0424 -1.0409 -0.9852 -0.9848 -0.8854 -0.8840 -0.8272 -0.8247 0.7653 0.7663 0.8746 0.8763 0.9341 0.9349 1.1138 1.1152 1.1675 1.1704 1.3335 1.3368 1.5687 1.5788 1.6635 1.6661 1.7880 1.7913 1.8863 1.8929 2.4056 2.4127 2.5146 2.5166 2.6034 2.6091 2.8971 2.9045 2.9720 2.9813 3.2543 3.2625 9.4996 9.4998 10.2655 10.2660 11.3753 11.3781 11.4906 11.4922 11.9173 11.9194 12.1192 12.1205 12.2771 12.2812 12.4628 12.4672 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 7383 PWs) bands (ev): -24.3968 -24.3968 -24.3921 -24.3921 -14.8964 -14.8960 -14.7502 -14.7497 -14.0874 -14.0858 -13.9597 -13.9581 -13.5986 -13.5984 -13.5825 -13.5824 -13.2857 -13.2844 -13.2138 -13.2126 -8.0972 -8.0947 -8.0606 -8.0574 -7.8452 -7.8433 -7.8272 -7.8237 -7.8000 -7.7982 -7.7803 -7.7796 -3.5956 -3.5945 -2.9759 -2.9740 -2.3200 -2.3169 -1.7479 -1.7466 -0.9713 -0.9692 -0.8897 -0.8886 -0.7284 -0.7265 -0.6111 -0.6090 0.5217 0.5226 0.7038 0.7108 0.7184 0.7216 0.9079 0.9093 1.1861 1.1909 1.4956 1.5019 1.6858 1.6881 1.7397 1.7425 1.8496 1.8576 2.0335 2.0373 2.2323 2.2340 2.4470 2.4525 2.5743 2.5776 2.5897 2.5969 2.9390 2.9403 3.3430 3.3439 10.1324 10.1328 10.8773 10.8787 11.2090 11.2114 11.4100 11.4125 11.7614 11.7635 11.9624 11.9654 12.1116 12.1130 12.4001 12.4024 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1977 ( 7376 PWs) bands (ev): -24.3956 -24.3956 -24.3933 -24.3933 -14.8641 -14.8637 -14.7916 -14.7915 -14.0505 -14.0498 -13.9875 -13.9866 -13.5949 -13.5948 -13.5864 -13.5863 -13.2668 -13.2661 -13.2307 -13.2302 -8.0934 -8.0918 -8.0631 -8.0612 -7.8435 -7.8425 -7.8192 -7.8163 -7.8009 -7.7980 -7.7895 -7.7890 -3.4872 -3.4866 -3.2034 -3.2025 -2.1065 -2.1048 -1.8468 -1.8464 -0.9009 -0.9001 -0.8530 -0.8525 -0.7581 -0.7574 -0.6839 -0.6826 0.5625 0.5659 0.6511 0.6559 0.8672 0.8709 0.9695 0.9741 1.2297 1.2340 1.3964 1.4009 1.5040 1.5075 1.6303 1.6346 1.7898 1.7959 1.8587 1.8632 2.4397 2.4425 2.4791 2.4816 2.6643 2.6685 2.7961 2.7999 2.9565 2.9648 3.1752 3.1787 10.3072 10.3078 10.7057 10.7069 11.1329 11.1344 11.3057 11.3068 11.8902 11.8929 12.1497 12.1526 12.1922 12.1936 12.4167 12.4179 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 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 7380 PWs) bands (ev): -24.3966 -24.3966 -24.3918 -24.3918 -14.7794 -14.7783 -14.7783 -14.7783 -14.0805 -14.0773 -14.0749 -14.0749 -13.6095 -13.6095 -13.5932 -13.5932 -13.2455 -13.2434 -13.2434 -13.2430 -8.1008 -8.1008 -8.0517 -8.0517 -7.8511 -7.8511 -7.8272 -7.8272 -7.7870 -7.7870 -7.7794 -7.7794 -3.2251 -3.2228 -3.2223 -3.2223 -2.1034 -2.0994 -2.0979 -2.0979 -0.9197 -0.9197 -0.7461 -0.7441 -0.7441 -0.7407 -0.5931 -0.5931 0.3753 0.3753 0.6182 0.6182 0.7705 0.7772 0.7772 0.7797 1.2882 1.2882 1.5855 1.5994 1.5994 1.6037 1.9139 1.9242 1.9242 1.9279 2.0005 2.0005 2.2628 2.2628 2.3541 2.3633 2.3639 2.3639 2.7785 2.7851 2.7928 2.7928 3.3283 3.3283 10.6188 10.6188 10.6212 10.6223 11.4214 11.4252 11.4264 11.4264 11.5957 11.5957 11.9459 11.9470 11.9470 11.9509 12.3559 12.3559 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 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1977 ( 7392 PWs) bands (ev): -24.3954 -24.3954 -24.3930 -24.3930 -14.7780 -14.7773 -14.7773 -14.7768 -14.0832 -14.0810 -14.0789 -14.0774 -13.6058 -13.6058 -13.5969 -13.5969 -13.2428 -13.2417 -13.2410 -13.2405 -8.0986 -8.0978 -8.0544 -8.0543 -7.8513 -7.8503 -7.8184 -7.8180 -7.7893 -7.7892 -7.7879 -7.7878 -3.2382 -3.2366 -3.2278 -3.2260 -2.1016 -2.0985 -2.0721 -2.0689 -0.8474 -0.8472 -0.7479 -0.7477 -0.7460 -0.7445 -0.6858 -0.6856 0.4376 0.4412 0.5556 0.5597 0.8715 0.8757 0.9071 0.9115 1.3810 1.3812 1.3962 1.3990 1.4082 1.4102 1.6805 1.6812 1.8601 1.8665 1.9580 1.9635 2.3951 2.3995 2.4027 2.4063 2.6748 2.6756 2.7861 2.7978 2.9000 2.9105 3.1361 3.1367 10.6165 10.6183 10.6336 10.6356 11.2079 11.2082 11.3905 11.3907 11.7907 11.7918 12.1708 12.1717 12.1751 12.1778 12.3104 12.3106 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.0000 ( 7383 PWs) bands (ev): -24.3968 -24.3968 -24.3921 -24.3921 -14.8964 -14.8960 -14.7501 -14.7497 -14.0875 -14.0859 -13.9596 -13.9579 -13.5986 -13.5985 -13.5826 -13.5824 -13.2858 -13.2843 -13.2138 -13.2126 -8.0975 -8.0944 -8.0604 -8.0575 -7.8454 -7.8432 -7.8272 -7.8236 -7.7997 -7.7985 -7.7805 -7.7795 -3.5957 -3.5946 -2.9755 -2.9737 -2.3207 -2.3175 -1.7467 -1.7455 -0.9692 -0.9675 -0.8933 -0.8918 -0.7417 -0.7387 -0.5957 -0.5947 0.5299 0.5306 0.6683 0.6745 0.7810 0.7883 0.8432 0.8464 1.2163 1.2199 1.5369 1.5409 1.6126 1.6190 1.7523 1.7572 1.8531 1.8561 2.0423 2.0459 2.2644 2.2693 2.4198 2.4226 2.5172 2.5241 2.6486 2.6566 2.9322 2.9348 3.3435 3.3442 10.1304 10.1308 10.8793 10.8800 11.2125 11.2146 11.4499 11.4536 11.7468 11.7492 11.8575 11.8597 12.1665 12.1668 12.4329 12.4362 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.1977 ( 7376 PWs) bands (ev): -24.3956 -24.3956 -24.3933 -24.3933 -14.8641 -14.8637 -14.7916 -14.7915 -14.0506 -14.0498 -13.9874 -13.9865 -13.5949 -13.5948 -13.5864 -13.5863 -13.2668 -13.2661 -13.2308 -13.2302 -8.0935 -8.0917 -8.0630 -8.0613 -7.8436 -7.8424 -7.8191 -7.8165 -7.8004 -7.7984 -7.7898 -7.7887 -3.4872 -3.4866 -3.2032 -3.2024 -2.1068 -2.1050 -1.8463 -1.8460 -0.9094 -0.9090 -0.8259 -0.8247 -0.7914 -0.7893 -0.6690 -0.6681 0.5631 0.5662 0.6462 0.6509 0.8711 0.8759 0.9569 0.9621 1.2632 1.2656 1.3823 1.3877 1.5034 1.5091 1.6233 1.6281 1.7511 1.7568 1.8989 1.9036 2.4503 2.4516 2.4753 2.4774 2.6385 2.6430 2.8272 2.8318 2.9400 2.9487 3.1770 3.1803 10.3052 10.3058 10.7019 10.7028 11.1523 11.1536 11.3064 11.3079 11.8961 11.8983 12.1005 12.1035 12.2016 12.2026 12.5016 12.5031 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 0.0000 0.0000 0.0000 0.0000 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 5.7989 ev ! total energy = -411.31633296 Ry Harris-Foulkes estimate = -411.31633297 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.67095572 Ry hartree contribution = 127.25993425 Ry xc contribution = -101.81057660 Ry ewald contribution = -265.09473489 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file KAlSiO4.save init_run : 8.87s CPU 4.83s WALL ( 1 calls) electrons : 270.82s CPU 174.23s WALL ( 1 calls) Called by init_run: wfcinit : 7.08s CPU 3.80s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 216.38s CPU 145.24s WALL ( 17 calls) sum_band : 45.90s CPU 24.55s WALL ( 17 calls) v_of_rho : 0.41s CPU 0.22s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.40s CPU 0.20s WALL ( 18 calls) newd : 7.58s CPU 3.94s WALL ( 18 calls) mix_rho : 0.53s CPU 0.28s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.26s WALL ( 560 calls) cegterg : 211.85s CPU 142.84s WALL ( 272 calls) Called by sum_band: sum_band:bec : 7.08s CPU 3.62s WALL ( 272 calls) addusdens : 2.92s CPU 1.75s WALL ( 17 calls) Called by *egterg: h_psi : 143.42s CPU 87.68s WALL ( 1176 calls) s_psi : 8.01s CPU 4.85s WALL ( 1176 calls) g_psi : 0.07s CPU 0.06s WALL ( 888 calls) cdiaghg : 49.40s CPU 41.53s WALL ( 1160 calls) cegterg:over : 6.40s CPU 5.05s WALL ( 888 calls) cegterg:upda : 4.10s CPU 2.76s WALL ( 888 calls) cegterg:last : 0.97s CPU 0.93s WALL ( 272 calls) cdiaghg:chol : 1.89s CPU 1.60s WALL ( 1160 calls) cdiaghg:inve : 1.28s CPU 1.17s WALL ( 1160 calls) cdiaghg:para : 3.74s CPU 3.18s WALL ( 2320 calls) Called by h_psi: h_psi:vloc : 123.24s CPU 75.44s WALL ( 1176 calls) h_psi:vnl : 20.07s CPU 12.16s WALL ( 1176 calls) add_vuspsi : 10.57s CPU 6.31s WALL ( 1176 calls) General routines calbec : 14.10s CPU 8.19s WALL ( 1448 calls) fft : 1.98s CPU 1.04s WALL ( 542 calls) ffts : 0.24s CPU 0.13s WALL ( 140 calls) fftw : 148.61s CPU 88.95s WALL ( 333924 calls) interpolate : 0.57s CPU 0.29s WALL ( 140 calls) Parallel routines fft_scatter : 119.72s CPU 71.35s WALL ( 334606 calls) PWSCF : 4m47.17s CPU 3m 8.90s WALL This run was terminated on: 15:32:22 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=