Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:29:11 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 1845 805 116 Max 30 18 5 1854 828 131 Sum 2107 1237 349 133181 58943 8931 bravais-lattice index = 14 lattice parameter (alat) = 9.7453 a.u. unit-cell volume = 1353.1317 (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)= 9.745317 celldm(2)= 1.000000 celldm(3)= 1.688191 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 1.688191 ) 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 0.592350 ) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8440954 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8440954 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8440954 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 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 0.1974500), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1974500), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1974500), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1974500), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1974500), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1974500), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1974500), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.1974500), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.1974500), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.1974500), wk = 0.0185185 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 = 0.0555556 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 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 = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 133181 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 58943 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 206, 96) NL pseudopotentials 0.50 Mb ( 103, 316) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1851) G-vector shells 0.01 Mb ( 923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 206, 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 8.9 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 = 4.7 total cpu time spent up to now is 19.6 secs total energy = -409.54497824 Ry Harris-Foulkes estimate = -412.33793633 Ry estimated scf accuracy < 3.84995144 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-03, avg # of iterations = 3.5 total cpu time spent up to now is 31.0 secs total energy = -410.67636567 Ry Harris-Foulkes estimate = -412.47625196 Ry estimated scf accuracy < 3.73806309 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 1.2 total cpu time spent up to now is 38.2 secs total energy = -410.67035635 Ry Harris-Foulkes estimate = -410.98887811 Ry estimated scf accuracy < 0.53481782 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 4.5 total cpu time spent up to now is 52.1 secs total energy = -411.45713669 Ry Harris-Foulkes estimate = -411.73849623 Ry estimated scf accuracy < 1.06753327 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 59.7 secs total energy = -411.33866083 Ry Harris-Foulkes estimate = -411.47689773 Ry estimated scf accuracy < 0.51666267 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.3 secs total energy = -411.42809913 Ry Harris-Foulkes estimate = -411.42648546 Ry estimated scf accuracy < 0.03790455 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 7.1 total cpu time spent up to now is 78.9 secs total energy = -411.42256030 Ry Harris-Foulkes estimate = -411.42998462 Ry estimated scf accuracy < 0.04295710 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 4.1 total cpu time spent up to now is 87.7 secs total energy = -411.41761983 Ry Harris-Foulkes estimate = -411.42356946 Ry estimated scf accuracy < 0.02456756 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 5.4 total cpu time spent up to now is 97.5 secs total energy = -411.41962625 Ry Harris-Foulkes estimate = -411.42026761 Ry estimated scf accuracy < 0.00500458 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.26E-06, avg # of iterations = 9.1 total cpu time spent up to now is 110.0 secs total energy = -411.41928113 Ry Harris-Foulkes estimate = -411.41997986 Ry estimated scf accuracy < 0.00270872 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 2.8 total cpu time spent up to now is 117.9 secs total energy = -411.41909999 Ry Harris-Foulkes estimate = -411.41942833 Ry estimated scf accuracy < 0.00096664 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 3.6 total cpu time spent up to now is 128.2 secs total energy = -411.41939114 Ry Harris-Foulkes estimate = -411.41937581 Ry estimated scf accuracy < 0.00002699 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 4.4 total cpu time spent up to now is 140.2 secs total energy = -411.41937250 Ry Harris-Foulkes estimate = -411.41941707 Ry estimated scf accuracy < 0.00014421 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 3.6 total cpu time spent up to now is 152.2 secs total energy = -411.41937627 Ry Harris-Foulkes estimate = -411.41938260 Ry estimated scf accuracy < 0.00002436 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 1.6 total cpu time spent up to now is 159.8 secs total energy = -411.41937394 Ry Harris-Foulkes estimate = -411.41937685 Ry estimated scf accuracy < 0.00001170 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 169.0 secs total energy = -411.41937459 Ry Harris-Foulkes estimate = -411.41937559 Ry estimated scf accuracy < 0.00000155 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.2 total cpu time spent up to now is 179.7 secs total energy = -411.41937503 Ry Harris-Foulkes estimate = -411.41937549 Ry estimated scf accuracy < 0.00000068 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-10, avg # of iterations = 3.1 total cpu time spent up to now is 189.7 secs total energy = -411.41937527 Ry Harris-Foulkes estimate = -411.41937530 Ry estimated scf accuracy < 0.00000015 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 198.2 secs total energy = -411.41937525 Ry Harris-Foulkes estimate = -411.41937528 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 206.7 secs total energy = -411.41937526 Ry Harris-Foulkes estimate = -411.41937526 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 2.8 total cpu time spent up to now is 215.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7379 PWs) bands (ev): -24.2359 -24.2359 -24.2304 -24.2304 -15.1391 -15.1391 -14.8681 -14.8681 -13.8478 -13.8478 -13.4138 -13.4138 -13.3900 -13.3900 -13.3843 -13.3843 -13.3719 -13.3719 -13.3667 -13.3667 -7.9350 -7.9350 -7.9272 -7.9272 -7.6927 -7.6927 -7.6843 -7.6843 -7.6422 -7.6422 -7.6313 -7.6313 -4.1825 -4.1825 -3.1231 -3.1231 -1.6931 -1.6931 -1.2907 -1.2907 -1.2832 -1.2832 -1.0925 -1.0925 -1.0580 -1.0580 -1.0566 -1.0566 0.7092 0.7092 0.9840 0.9840 0.9876 0.9876 1.4578 1.4578 1.4657 1.4657 1.6903 1.6903 1.7096 1.7096 1.8837 1.8837 1.9158 1.9158 1.9208 1.9208 2.1871 2.1871 2.4029 2.4029 2.6737 2.6737 2.6841 2.6841 3.4166 3.4166 3.4287 3.4287 8.1376 8.1376 10.5872 10.5872 10.7960 10.7960 11.6473 11.6473 12.0460 12.0460 12.0559 12.0559 12.6261 12.6264 12.6266 13.0035 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 0.1975 ( 7386 PWs) bands (ev): -24.2345 -24.2345 -24.2318 -24.2318 -15.0843 -15.0843 -14.9524 -14.9524 -13.7240 -13.7240 -13.5106 -13.5106 -13.3856 -13.3856 -13.3799 -13.3799 -13.3767 -13.3767 -13.3711 -13.3711 -7.9326 -7.9326 -7.9288 -7.9288 -7.6906 -7.6905 -7.6864 -7.6864 -7.6383 -7.6383 -7.6327 -7.6327 -3.9788 -3.9788 -3.4757 -3.4757 -1.4645 -1.4645 -1.2367 -1.2367 -1.2307 -1.2299 -1.1915 -1.1915 -1.1204 -1.1204 -1.1177 -1.1169 0.9930 0.9930 1.0622 1.0622 1.0651 1.0673 1.2676 1.2676 1.2722 1.2754 1.5833 1.5833 1.8056 1.8056 1.8259 1.8268 1.8796 1.8796 1.9012 1.9014 2.2483 2.2483 2.3529 2.3529 2.8662 2.8662 2.8761 2.8776 3.2363 3.2363 3.2473 3.2486 8.5440 8.5440 9.5263 9.5263 11.5998 11.5998 11.7591 11.7591 12.2598 12.2598 12.2681 12.2687 12.6248 12.6249 12.6272 12.6273 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 ( 7361 PWs) bands (ev): -24.2354 -24.2354 -24.2300 -24.2300 -15.0920 -15.0919 -14.8260 -14.8257 -13.8878 -13.8851 -13.4494 -13.4471 -13.4175 -13.4162 -13.3999 -13.3972 -13.3912 -13.3898 -13.3805 -13.3801 -7.9344 -7.9343 -7.9256 -7.9209 -7.6902 -7.6901 -7.6814 -7.6806 -7.6450 -7.6450 -7.6296 -7.6239 -4.0734 -4.0729 -3.0381 -3.0375 -1.9084 -1.9065 -1.3514 -1.3497 -1.1893 -1.1883 -1.0987 -1.0984 -0.9162 -0.9150 -0.8802 -0.8797 0.6785 0.6795 0.9244 0.9261 1.0387 1.0407 1.4028 1.4065 1.4626 1.4671 1.5810 1.5862 1.6759 1.6785 1.7916 1.7942 1.8952 1.8961 1.9303 1.9320 2.3096 2.3122 2.3210 2.3224 2.6348 2.6413 2.6783 2.6845 3.3062 3.3067 3.4002 3.4007 8.5394 8.5395 10.8199 10.8205 10.9769 10.9773 11.6944 11.6957 12.1171 12.1175 12.1957 12.1959 12.3323 12.3327 12.4146 12.4166 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 0.1975 ( 7387 PWs) bands (ev): -24.2340 -24.2340 -24.2313 -24.2313 -15.0384 -15.0383 -14.9092 -14.9090 -13.7691 -13.7666 -13.5619 -13.5598 -13.4008 -13.3990 -13.3964 -13.3953 -13.3873 -13.3859 -13.3834 -13.3817 -7.9321 -7.9306 -7.9276 -7.9240 -7.6881 -7.6878 -7.6837 -7.6830 -7.6403 -7.6386 -7.6324 -7.6282 -3.8810 -3.8807 -3.3970 -3.3967 -1.6610 -1.6602 -1.4106 -1.4099 -1.1340 -1.1321 -1.0902 -1.0884 -0.9650 -0.9634 -0.9371 -0.9360 0.8871 0.8879 1.0101 1.0122 1.1245 1.1269 1.2330 1.2370 1.2733 1.2781 1.4636 1.4655 1.7366 1.7455 1.7804 1.7911 1.8224 1.8291 1.8940 1.8984 2.3476 2.3490 2.3767 2.3773 2.8114 2.8160 2.8584 2.8627 3.1549 3.1566 3.2266 3.2279 8.9023 8.9024 9.8037 9.8038 11.7531 11.7540 11.8394 11.8405 12.1699 12.1735 12.2255 12.2286 12.4060 12.4070 12.5290 12.5307 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 ( 7354 PWs) bands (ev): -24.2343 -24.2343 -24.2291 -24.2291 -14.9732 -14.9732 -14.7468 -14.7462 -13.9535 -13.9501 -13.6323 -13.6312 -13.4336 -13.4320 -13.4139 -13.4109 -13.4042 -13.4037 -13.4006 -13.3995 -7.9349 -7.9349 -7.9169 -7.9125 -7.6886 -7.6886 -7.6725 -7.6705 -7.6495 -7.6492 -7.6206 -7.6143 -3.7928 -3.7923 -2.8886 -2.8873 -2.2166 -2.2141 -1.4840 -1.4827 -1.0291 -1.0282 -0.9788 -0.9785 -0.7360 -0.7355 -0.6055 -0.6051 0.6393 0.6422 0.8255 0.8286 1.0074 1.0110 1.1609 1.1650 1.2089 1.2136 1.5244 1.5260 1.5968 1.5990 1.7540 1.7577 1.9112 1.9128 1.9926 1.9980 2.2931 2.2967 2.5046 2.5119 2.5410 2.5464 2.7447 2.7474 3.0429 3.0437 3.3588 3.3593 9.4909 9.4909 11.0786 11.0798 11.3077 11.3096 11.5466 11.5486 11.8773 11.8788 12.0773 12.0792 12.3926 12.3930 12.5374 12.5425 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 0.1975 ( 7339 PWs) bands (ev): -24.2330 -24.2330 -24.2304 -24.2304 -14.9268 -14.9267 -14.8164 -14.8161 -13.8628 -13.8601 -13.7058 -13.7049 -13.4273 -13.4256 -13.4187 -13.4160 -13.4034 -13.4011 -13.3991 -13.3952 -7.9318 -7.9280 -7.9221 -7.9174 -7.6855 -7.6838 -7.6772 -7.6750 -7.6425 -7.6395 -7.6276 -7.6224 -3.6390 -3.6385 -3.2348 -3.2341 -1.9081 -1.9069 -1.5899 -1.5881 -0.9862 -0.9823 -0.9083 -0.9058 -0.7901 -0.7892 -0.6811 -0.6805 0.7252 0.7270 0.8767 0.8796 0.9842 0.9865 1.1746 1.1787 1.2465 1.2494 1.3792 1.3831 1.5838 1.5920 1.6566 1.6613 1.8085 1.8170 1.8953 1.9000 2.4455 2.4483 2.5054 2.5071 2.7476 2.7539 2.8748 2.8802 2.9952 2.9987 3.2040 3.2053 9.7506 9.7507 10.4168 10.4171 11.4154 11.4168 11.6011 11.6025 12.1388 12.1416 12.2210 12.2229 12.2730 12.2736 12.6086 12.6107 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 ( 7328 PWs) bands (ev): -24.2337 -24.2337 -24.2286 -24.2286 -14.8853 -14.8853 -14.7273 -14.7273 -13.9455 -13.9455 -13.7726 -13.7726 -13.4404 -13.4404 -13.4152 -13.4152 -13.4145 -13.4145 -13.4081 -13.4081 -7.9354 -7.9354 -7.9106 -7.9106 -7.6886 -7.6886 -7.6667 -7.6667 -7.6507 -7.6507 -7.6127 -7.6127 -3.5788 -3.5788 -2.9171 -2.9171 -2.2770 -2.2770 -1.5621 -1.5621 -0.9675 -0.9675 -0.8815 -0.8815 -0.6615 -0.6615 -0.4723 -0.4723 0.5925 0.5925 0.7591 0.7591 0.7965 0.7965 1.0063 1.0063 1.3091 1.3091 1.5020 1.5020 1.5623 1.5623 1.7101 1.7101 1.9743 1.9743 1.9884 1.9884 2.3894 2.3894 2.5052 2.5052 2.5802 2.5802 2.7869 2.7869 2.8482 2.8482 3.3450 3.3450 10.3197 10.3197 10.7307 10.7307 11.4319 11.4319 11.6006 11.6006 11.7665 11.7665 11.9316 11.9316 12.4148 12.4148 12.5439 12.5439 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 0.1975 ( 7384 PWs) bands (ev): -24.2325 -24.2325 -24.2299 -24.2299 -14.8507 -14.8505 -14.7725 -14.7724 -13.8980 -13.8973 -13.8125 -13.8117 -13.4365 -13.4352 -13.4276 -13.4240 -13.4113 -13.4089 -13.4065 -13.4017 -7.9320 -7.9269 -7.9193 -7.9147 -7.6850 -7.6823 -7.6738 -7.6714 -7.6426 -7.6399 -7.6236 -7.6208 -3.4694 -3.4685 -3.1735 -3.1721 -2.0029 -2.0017 -1.6799 -1.6771 -0.9211 -0.9174 -0.7634 -0.7614 -0.7611 -0.7600 -0.5621 -0.5607 0.6177 0.6181 0.6971 0.6984 0.9303 0.9332 1.0660 1.0666 1.3269 1.3322 1.4382 1.4415 1.5048 1.5181 1.5829 1.5847 1.8431 1.8445 1.8567 1.8623 2.4882 2.4896 2.5600 2.5612 2.7390 2.7436 2.8911 2.8911 2.9133 2.9169 3.2019 3.2025 10.4527 10.4530 10.7027 10.7033 11.1862 11.1874 11.3715 11.3726 11.9397 11.9402 12.0885 12.0895 12.3835 12.3839 12.4041 12.4051 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 ( 7349 PWs) bands (ev): -24.2345 -24.2345 -24.2293 -24.2293 -15.0073 -15.0072 -14.7650 -14.7645 -13.9413 -13.9377 -13.5735 -13.5729 -13.4287 -13.4265 -13.4134 -13.4102 -13.4033 -13.4026 -13.3977 -13.3969 -7.9372 -7.9368 -7.9171 -7.9115 -7.6934 -7.6934 -7.6702 -7.6685 -7.6485 -7.6485 -7.6234 -7.6163 -3.8714 -3.8709 -2.9110 -2.9098 -2.1541 -2.1514 -1.4691 -1.4674 -1.0402 -1.0397 -1.0333 -1.0331 -0.7603 -0.7587 -0.6928 -0.6918 0.6678 0.6695 0.8203 0.8207 1.1291 1.1318 1.1399 1.1399 1.2365 1.2400 1.5388 1.5411 1.7057 1.7101 1.7622 1.7636 1.9098 1.9102 1.9295 1.9296 2.2992 2.2995 2.4540 2.4578 2.6058 2.6089 2.6787 2.6810 3.1254 3.1255 3.3612 3.3617 9.2072 9.2073 11.0711 11.0711 11.2131 11.2134 11.5626 11.5637 11.9820 11.9827 12.2281 12.2282 12.3423 12.3426 12.3448 12.3451 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 0.1975 ( 7365 PWs) bands (ev): -24.2333 -24.2333 -24.2306 -24.2306 -14.9582 -14.9580 -14.8403 -14.8400 -13.8394 -13.8363 -13.6611 -13.6602 -13.4214 -13.4197 -13.4142 -13.4135 -13.4002 -13.3987 -13.3953 -13.3938 -7.9351 -7.9334 -7.9193 -7.9146 -7.6925 -7.6919 -7.6717 -7.6705 -7.6417 -7.6405 -7.6299 -7.6224 -3.7035 -3.7029 -3.2718 -3.2717 -1.8462 -1.8448 -1.5693 -1.5684 -0.9969 -0.9964 -0.9737 -0.9734 -0.8256 -0.8249 -0.7516 -0.7507 0.7964 0.7979 0.9067 0.9090 1.0647 1.0677 1.1391 1.1394 1.2367 1.2369 1.3997 1.4016 1.6088 1.6115 1.6704 1.6708 1.8767 1.8777 1.9237 1.9245 2.4031 2.4034 2.4701 2.4714 2.7890 2.7923 2.8342 2.8350 3.0530 3.0534 3.1922 3.1925 9.5024 9.5025 10.2324 10.2326 11.5737 11.5739 11.6437 11.6437 12.1405 12.1413 12.2235 12.2247 12.4215 12.4232 12.5881 12.5893 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 ( 7361 PWs) bands (ev): -24.2337 -24.2337 -24.2286 -24.2286 -14.8840 -14.8839 -14.7306 -14.7302 -13.9526 -13.9498 -13.7533 -13.7518 -13.4381 -13.4360 -13.4273 -13.4266 -13.4198 -13.4170 -13.4095 -13.4087 -7.9419 -7.9408 -7.9057 -7.9024 -7.6994 -7.6991 -7.6584 -7.6560 -7.6504 -7.6490 -7.6149 -7.6112 -3.5560 -3.5558 -2.9230 -2.9219 -2.2433 -2.2411 -1.6487 -1.6474 -0.9274 -0.9266 -0.8832 -0.8829 -0.6769 -0.6757 -0.5077 -0.5069 0.5847 0.5859 0.7272 0.7287 0.8266 0.8279 0.9542 0.9547 1.2713 1.2727 1.6089 1.6110 1.6427 1.6460 1.7306 1.7315 1.9497 1.9513 2.0026 2.0054 2.4316 2.4344 2.5072 2.5135 2.5389 2.5452 2.7010 2.7027 2.8974 2.8988 3.3217 3.3221 10.1276 10.1277 10.8917 10.8924 11.3858 11.3865 11.5318 11.5333 11.8704 11.8711 11.9068 11.9088 12.3468 12.3483 12.5295 12.5310 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 0.1975 ( 7362 PWs) bands (ev): -24.2325 -24.2325 -24.2299 -24.2299 -14.8502 -14.8501 -14.7743 -14.7742 -13.9003 -13.8979 -13.8015 -13.8008 -13.4369 -13.4340 -13.4318 -13.4311 -13.4134 -13.4100 -13.4067 -13.4051 -7.9401 -7.9376 -7.9093 -7.9047 -7.6987 -7.6980 -7.6595 -7.6564 -7.6427 -7.6411 -7.6245 -7.6195 -3.4468 -3.4460 -3.1633 -3.1625 -1.9911 -1.9893 -1.7403 -1.7382 -0.8837 -0.8811 -0.8177 -0.8162 -0.7565 -0.7555 -0.5811 -0.5807 0.6277 0.6292 0.7486 0.7510 0.8779 0.8820 0.9866 0.9893 1.3440 1.3460 1.4481 1.4514 1.4963 1.5008 1.5999 1.6013 1.9328 1.9381 1.9708 1.9743 2.4570 2.4596 2.5314 2.5333 2.7627 2.7678 2.8462 2.8510 2.9233 2.9254 3.1658 3.1663 10.2981 10.2983 10.6673 10.6682 11.2413 11.2425 11.3585 11.3592 12.0392 12.0402 12.1309 12.1331 12.3969 12.3992 12.4403 12.4427 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 ( 7374 PWs) bands (ev): -24.2335 -24.2335 -24.2284 -24.2284 -14.7820 -14.7815 -14.7814 -14.7814 -13.8814 -13.8774 -13.8763 -13.8763 -13.4465 -13.4465 -13.4359 -13.4359 -13.4213 -13.4179 -13.4179 -13.4174 -7.9464 -7.9464 -7.8964 -7.8964 -7.7072 -7.7072 -7.6535 -7.6535 -7.6438 -7.6437 -7.6112 -7.6112 -3.2103 -3.2097 -3.2084 -3.2084 -1.9785 -1.9754 -1.9742 -1.9742 -0.8483 -0.8483 -0.7566 -0.7558 -0.7558 -0.7551 -0.4787 -0.4787 0.4609 0.4609 0.7661 0.7686 0.7709 0.7709 0.8194 0.8194 1.2872 1.2872 1.6600 1.6624 1.6652 1.6652 1.7623 1.7623 2.0496 2.0558 2.0558 2.0561 2.4704 2.4799 2.4799 2.4828 2.4932 2.4932 2.7458 2.7509 2.7585 2.7585 3.2896 3.2896 10.6014 10.6014 10.6044 10.6048 11.5317 11.5319 11.5359 11.5359 11.8899 11.8899 11.9188 11.9188 11.9203 11.9226 12.5319 12.5320 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 0.1975 ( 7368 PWs) bands (ev): -24.2322 -24.2322 -24.2297 -24.2297 -14.7805 -14.7805 -14.7802 -14.7802 -13.8869 -13.8836 -13.8823 -13.8823 -13.4443 -13.4443 -13.4381 -13.4381 -13.4162 -13.4128 -13.4128 -13.4124 -7.9449 -7.9449 -7.8987 -7.8987 -7.7072 -7.7071 -7.6451 -7.6451 -7.6448 -7.6447 -7.6204 -7.6204 -3.2227 -3.2211 -3.2206 -3.2206 -1.9422 -1.9380 -1.9372 -1.9372 -0.7871 -0.7847 -0.7847 -0.7817 -0.7771 -0.7771 -0.5589 -0.5589 0.5106 0.5106 0.7509 0.7509 0.8506 0.8577 0.8605 0.8605 1.3700 1.3700 1.4724 1.4776 1.4776 1.4828 1.5905 1.5905 2.0810 2.0824 2.0869 2.0869 2.4558 2.4616 2.4631 2.4631 2.7734 2.7734 2.8489 2.8490 2.8585 2.8585 3.1273 3.1273 10.6164 10.6164 10.6178 10.6194 11.2620 11.2623 11.2631 11.2631 12.0375 12.0375 12.2521 12.2549 12.2549 12.2562 12.2868 12.2868 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 0.1975 ( 7365 PWs) bands (ev): -24.2333 -24.2333 -24.2306 -24.2306 -14.9581 -14.9581 -14.8403 -14.8400 -13.8392 -13.8365 -13.6616 -13.6599 -13.4206 -13.4204 -13.4148 -13.4135 -13.3991 -13.3990 -13.3947 -13.3944 -7.9357 -7.9327 -7.9179 -7.9162 -7.6926 -7.6918 -7.6711 -7.6707 -7.6434 -7.6390 -7.6277 -7.6249 -3.7049 -3.7047 -3.2684 -3.2678 -1.8659 -1.8650 -1.5475 -1.5472 -0.9966 -0.9957 -0.9923 -0.9914 -0.7879 -0.7869 -0.7696 -0.7685 0.8031 0.8033 0.9019 0.9055 1.0512 1.0557 1.0928 1.0953 1.2415 1.2428 1.4405 1.4455 1.6410 1.6415 1.7025 1.7047 1.8528 1.8530 1.8614 1.8615 2.4473 2.4494 2.4595 2.4601 2.7973 2.7981 2.8207 2.8215 3.0396 3.0411 3.2036 3.2042 9.4922 9.4922 10.2469 10.2470 11.5838 11.5843 11.6081 11.6081 12.1174 12.1185 12.2537 12.2550 12.4619 12.4622 12.5740 12.5745 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 0.1975 ( 7362 PWs) bands (ev): -24.2325 -24.2325 -24.2299 -24.2299 -14.8502 -14.8501 -14.7744 -14.7741 -13.9000 -13.8984 -13.8015 -13.8010 -13.4357 -13.4353 -13.4327 -13.4304 -13.4120 -13.4108 -13.4073 -13.4045 -7.9405 -7.9367 -7.9081 -7.9065 -7.6988 -7.6976 -7.6584 -7.6572 -7.6441 -7.6408 -7.6225 -7.6211 -3.4492 -3.4486 -3.1583 -3.1571 -2.0113 -2.0107 -1.7215 -1.7200 -0.9041 -0.9012 -0.8069 -0.8057 -0.7089 -0.7085 -0.6121 -0.6109 0.6535 0.6540 0.7280 0.7300 0.8636 0.8668 0.9336 0.9353 1.3460 1.3485 1.5055 1.5112 1.5535 1.5583 1.6173 1.6214 1.8604 1.8622 1.9294 1.9313 2.5020 2.5042 2.5351 2.5363 2.7503 2.7561 2.8363 2.8403 2.9243 2.9267 3.1766 3.1772 10.2819 10.2823 10.6772 10.6773 11.2409 11.2425 11.3320 11.3325 12.0947 12.0953 12.1737 12.1743 12.3723 12.3737 12.4740 12.4753 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 0.1975 ( 7368 PWs) bands (ev): -24.2322 -24.2322 -24.2297 -24.2297 -14.7807 -14.7803 -14.7802 -14.7802 -13.8857 -13.8850 -13.8824 -13.8824 -13.4441 -13.4441 -13.4382 -13.4382 -13.4142 -13.4141 -13.4127 -13.4127 -7.9445 -7.9445 -7.8991 -7.8991 -7.7068 -7.7068 -7.6454 -7.6454 -7.6452 -7.6452 -7.6201 -7.6201 -3.2227 -3.2206 -3.2204 -3.2204 -1.9435 -1.9425 -1.9402 -1.9402 -0.7745 -0.7726 -0.7726 -0.7708 -0.7492 -0.7492 -0.5999 -0.5999 0.5798 0.5798 0.6889 0.6889 0.8121 0.8153 0.8193 0.8193 1.3860 1.3860 1.5440 1.5481 1.5481 1.5512 1.5876 1.5876 2.0008 2.0048 2.0080 2.0080 2.5038 2.5061 2.5084 2.5084 2.7479 2.7479 2.8433 2.8457 2.8546 2.8546 3.1453 3.1453 10.6075 10.6075 10.6094 10.6105 11.2481 11.2487 11.2498 11.2498 12.0013 12.0013 12.3452 12.3452 12.3920 12.3935 12.3935 12.3940 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 3.7072 ev ! total energy = -411.41937526 Ry Harris-Foulkes estimate = -411.41937526 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -169.41325135 Ry hartree contribution = 126.24109378 Ry xc contribution = -101.65385898 Ry ewald contribution = -266.59335871 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file KAlSiO4.save init_run : 8.50s CPU 4.53s WALL ( 1 calls) electrons : 332.19s CPU 206.65s WALL ( 1 calls) Called by init_run: wfcinit : 6.91s CPU 3.62s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 267.20s CPU 171.99s WALL ( 21 calls) sum_band : 54.12s CPU 29.02s WALL ( 21 calls) v_of_rho : 0.54s CPU 0.27s WALL ( 22 calls) v_h : 0.03s CPU 0.02s WALL ( 22 calls) v_xc : 0.50s CPU 0.25s WALL ( 22 calls) newd : 9.49s CPU 4.93s WALL ( 22 calls) mix_rho : 0.64s CPU 0.33s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.33s WALL ( 731 calls) cegterg : 261.12s CPU 168.76s WALL ( 357 calls) Called by sum_band: sum_band:bec : 9.38s CPU 4.73s WALL ( 357 calls) addusdens : 3.44s CPU 2.04s WALL ( 21 calls) Called by *egterg: h_psi : 171.15s CPU 101.61s WALL ( 1659 calls) s_psi : 11.36s CPU 6.45s WALL ( 1659 calls) g_psi : 0.12s CPU 0.07s WALL ( 1285 calls) cdiaghg : 62.79s CPU 49.37s WALL ( 1642 calls) cegterg:over : 8.51s CPU 5.99s WALL ( 1285 calls) cegterg:upda : 4.95s CPU 3.24s WALL ( 1285 calls) cegterg:last : 1.20s CPU 1.10s WALL ( 357 calls) cdiaghg:chol : 2.66s CPU 2.00s WALL ( 1642 calls) cdiaghg:inve : 1.59s CPU 1.34s WALL ( 1642 calls) cdiaghg:para : 4.28s CPU 3.52s WALL ( 3284 calls) Called by h_psi: h_psi:vloc : 144.16s CPU 85.88s WALL ( 1659 calls) h_psi:vnl : 26.78s CPU 15.62s WALL ( 1659 calls) add_vuspsi : 14.71s CPU 8.48s WALL ( 1659 calls) General routines calbec : 17.75s CPU 10.06s WALL ( 2016 calls) fft : 2.02s CPU 1.05s WALL ( 666 calls) ffts : 0.17s CPU 0.10s WALL ( 172 calls) fftw : 172.28s CPU 100.97s WALL ( 430232 calls) interpolate : 0.42s CPU 0.23s WALL ( 172 calls) Parallel routines fft_scatter : 132.90s CPU 78.05s WALL ( 431070 calls) PWSCF : 5m48.24s CPU 3m41.06s WALL This run was terminated on: 15:32:52 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=