Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:13: 4 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 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 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 67 38 10 4969 2183 300 Max 68 39 11 4976 2219 309 Sum 4825 2801 749 357831 158173 21903 bravais-lattice index = 14 lattice parameter (alat) = 13.6797 a.u. unit-cell volume = 3634.2937 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 13.679726 celldm(2)= 1.000000 celldm(3)= 1.419671 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.419671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.704388 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.7098356 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7098356 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7098356 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7098356 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2347961), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.2347961), wk = 0.1481481 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2347961), wk = 0.2962963 k( 7) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.2347961), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 k( 7) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.1481481 Dense grid: 357831 G-vectors FFT dimensions: ( 80, 80, 120) Smooth grid: 158173 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 564, 192) NL pseudopotentials 2.58 Mb ( 282, 600) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4971) G-vector shells 0.02 Mb ( 2446) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.61 Mb ( 564, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.52 Mb ( 600, 2, 192) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.77397, renormalised to 160.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 27.7 secs total energy = -971.41260784 Ry Harris-Foulkes estimate = -976.42921286 Ry estimated scf accuracy < 6.20166539 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 5.5 total cpu time spent up to now is 45.4 secs total energy = -965.40070151 Ry Harris-Foulkes estimate = -981.27297535 Ry estimated scf accuracy < 54.80553161 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 5.0 total cpu time spent up to now is 62.0 secs total energy = -975.03706253 Ry Harris-Foulkes estimate = -975.32381801 Ry estimated scf accuracy < 1.55473876 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 1.4 total cpu time spent up to now is 72.9 secs total energy = -975.06653503 Ry Harris-Foulkes estimate = -975.07870524 Ry estimated scf accuracy < 0.91771653 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 83.5 secs total energy = -975.09850550 Ry Harris-Foulkes estimate = -975.06997000 Ry estimated scf accuracy < 0.86087500 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 94.2 secs total energy = -974.77075025 Ry Harris-Foulkes estimate = -975.10085819 Ry estimated scf accuracy < 0.88386563 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 3.4 total cpu time spent up to now is 107.6 secs total energy = -974.82795094 Ry Harris-Foulkes estimate = -974.86808346 Ry estimated scf accuracy < 0.27889065 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.5 total cpu time spent up to now is 119.2 secs total energy = -974.79721565 Ry Harris-Foulkes estimate = -974.83231770 Ry estimated scf accuracy < 0.17559254 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.4 total cpu time spent up to now is 132.7 secs total energy = -974.81557653 Ry Harris-Foulkes estimate = -974.81343009 Ry estimated scf accuracy < 0.01949174 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 10.8 total cpu time spent up to now is 154.0 secs total energy = -974.81148818 Ry Harris-Foulkes estimate = -974.81767438 Ry estimated scf accuracy < 0.02143614 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.4 total cpu time spent up to now is 166.3 secs total energy = -974.80983154 Ry Harris-Foulkes estimate = -974.81217941 Ry estimated scf accuracy < 0.00621218 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 5.1 total cpu time spent up to now is 181.6 secs total energy = -974.81128450 Ry Harris-Foulkes estimate = -974.81127808 Ry estimated scf accuracy < 0.00040503 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 3.6 total cpu time spent up to now is 194.4 secs total energy = -974.81118953 Ry Harris-Foulkes estimate = -974.81130912 Ry estimated scf accuracy < 0.00035847 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 207.5 secs total energy = -974.81123725 Ry Harris-Foulkes estimate = -974.81123809 Ry estimated scf accuracy < 0.00000389 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 4.0 total cpu time spent up to now is 221.9 secs total energy = -974.81123815 Ry Harris-Foulkes estimate = -974.81123836 Ry estimated scf accuracy < 0.00000140 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 234.4 secs total energy = -974.81123816 Ry Harris-Foulkes estimate = -974.81123825 Ry estimated scf accuracy < 0.00000119 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-10, avg # of iterations = 1.1 total cpu time spent up to now is 245.4 secs total energy = -974.81123791 Ry Harris-Foulkes estimate = -974.81123817 Ry estimated scf accuracy < 0.00000096 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 258.5 secs total energy = -974.81123797 Ry Harris-Foulkes estimate = -974.81123799 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 272.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19699 PWs) bands (ev): -25.4225 -25.4225 -25.3996 -25.3996 -25.3683 -25.3683 -25.3668 -25.3668 -25.3640 -25.3640 -25.3628 -25.3628 -25.3375 -25.3375 -25.3363 -25.3363 -25.3260 -25.3260 -25.3258 -25.3258 -25.3242 -25.3242 -25.3056 -25.3056 -10.9963 -10.9963 -10.9947 -10.9947 -10.9616 -10.9616 -10.9612 -10.9612 -10.8916 -10.8916 -10.6465 -10.6465 -10.3802 -10.3802 -10.0157 -10.0157 -9.3052 -9.3052 -9.2871 -9.2871 -9.2469 -9.2469 -9.2273 -9.2273 -9.2128 -9.2128 -9.2093 -9.2093 -9.1725 -9.1725 -9.1431 -9.1431 -9.1340 -9.1340 -9.0887 -9.0887 -9.0801 -9.0801 -9.0472 -9.0472 -8.9791 -8.9791 -8.9741 -8.9741 -8.9542 -8.9542 -8.9497 -8.9497 -8.9184 -8.9184 -8.9164 -8.9164 -8.9025 -8.9025 -8.8873 -8.8873 -8.8601 -8.8601 -8.7988 -8.7988 -8.7846 -8.7846 -8.7305 -8.7305 -8.6846 -8.6846 -8.6722 -8.6722 -8.6354 -8.6354 -8.5681 -8.5681 -8.5287 -8.5287 -8.5060 -8.5060 -8.4649 -8.4649 -8.4630 -8.4630 -8.4269 -8.4269 -8.1029 -8.1029 -7.9442 -7.9442 -7.7414 -7.7414 0.4390 0.4390 0.5021 0.5021 0.5767 0.5767 0.5979 0.5979 0.6954 0.6954 0.6976 0.6976 0.7003 0.7003 0.7050 0.7050 0.7203 0.7203 0.7798 0.7798 0.8012 0.8012 0.8126 0.8126 3.7028 3.7028 3.7251 3.7251 3.7338 3.7338 3.8374 3.8374 3.8839 3.8839 3.8928 3.8928 4.4999 4.4999 4.5272 4.5272 4.5519 4.5519 4.6285 4.6285 4.6485 4.6485 4.6671 4.6671 5.7868 5.7868 7.3994 7.3994 7.8167 7.8167 7.8196 7.8196 8.1490 8.1490 8.4777 8.4777 8.6642 8.6642 8.7372 8.7372 8.7740 8.7740 8.7892 8.7892 8.8123 8.8124 9.0841 9.0841 9.0880 9.0880 9.2399 9.2399 9.2728 9.2728 9.2927 9.2927 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 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0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2348 ( 19762 PWs) bands (ev): -25.4177 -25.4177 -25.4064 -25.4064 -25.3679 -25.3679 -25.3671 -25.3671 -25.3637 -25.3637 -25.3631 -25.3631 -25.3372 -25.3372 -25.3366 -25.3366 -25.3254 -25.3254 -25.3246 -25.3246 -25.3199 -25.3199 -25.3099 -25.3099 -10.9878 -10.9878 -10.9866 -10.9866 -10.9702 -10.9702 -10.9700 -10.9700 -10.8365 -10.8365 -10.7148 -10.7148 -10.3064 -10.3064 -10.1295 -10.1295 -9.2859 -9.2859 -9.2635 -9.2635 -9.2478 -9.2478 -9.2284 -9.2284 -9.2157 -9.2157 -9.2010 -9.2010 -9.1804 -9.1804 -9.1420 -9.1420 -9.1170 -9.1170 -9.1145 -9.1145 -9.1121 -9.1121 -9.0472 -9.0472 -8.9925 -8.9925 -8.9563 -8.9563 -8.9524 -8.9524 -8.9449 -8.9449 -8.9314 -8.9314 -8.9259 -8.9259 -8.8796 -8.8796 -8.8663 -8.8663 -8.8423 -8.8423 -8.8017 -8.8017 -8.7891 -8.7891 -8.7601 -8.7601 -8.6628 -8.6628 -8.6583 -8.6583 -8.5743 -8.5743 -8.5525 -8.5525 -8.5389 -8.5389 -8.4659 -8.4659 -8.4647 -8.4647 -8.4626 -8.4626 -8.4121 -8.4121 -8.2046 -8.2046 -7.9030 -7.9030 -7.8011 -7.8011 0.5049 0.5049 0.5306 0.5306 0.5768 0.5768 0.6047 0.6047 0.6469 0.6469 0.6694 0.6694 0.6950 0.6950 0.6994 0.6994 0.7299 0.7299 0.7624 0.7624 0.7883 0.7883 0.8045 0.8045 3.7403 3.7403 3.7693 3.7693 3.8070 3.8070 3.8447 3.8447 3.9069 3.9069 4.0569 4.0569 4.2911 4.2911 4.4336 4.4336 4.5524 4.5524 4.5742 4.5742 4.6040 4.6040 4.6234 4.6234 6.1235 6.1235 6.8552 6.8552 7.9684 7.9684 7.9707 7.9707 8.2082 8.2082 8.3057 8.3057 8.7318 8.7318 8.7487 8.7487 8.8166 8.8166 8.8564 8.8564 8.8825 8.8825 9.0097 9.0097 9.0143 9.0143 9.1311 9.1312 9.3152 9.3153 9.3544 9.5113 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 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0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 19788 PWs) bands (ev): -25.4111 -25.4111 -25.3915 -25.3915 -25.3851 -25.3851 -25.3750 -25.3750 -25.3574 -25.3574 -25.3562 -25.3562 -25.3442 -25.3442 -25.3430 -25.3430 -25.3260 -25.3260 -25.3248 -25.3248 -25.3172 -25.3172 -25.3084 -25.3084 -10.9959 -10.9959 -10.9921 -10.9921 -10.9789 -10.9789 -10.9756 -10.9756 -10.7853 -10.7853 -10.5357 -10.5357 -10.5259 -10.5259 -10.2265 -10.2265 -9.2733 -9.2733 -9.2503 -9.2503 -9.2185 -9.2185 -9.2148 -9.2148 -9.1935 -9.1935 -9.1687 -9.1687 -9.1431 -9.1431 -9.1367 -9.1367 -9.1102 -9.1102 -9.0907 -9.0907 -9.0787 -9.0787 -9.0380 -9.0380 -8.9952 -8.9952 -8.9768 -8.9768 -8.9592 -8.9592 -8.9537 -8.9537 -8.9386 -8.9386 -8.9212 -8.9212 -8.8939 -8.8939 -8.8641 -8.8641 -8.8366 -8.8366 -8.8272 -8.8272 -8.8095 -8.8095 -8.7750 -8.7750 -8.6235 -8.6235 -8.6174 -8.6174 -8.6026 -8.6026 -8.5336 -8.5336 -8.5164 -8.5164 -8.5115 -8.5115 -8.4953 -8.4953 -8.4551 -8.4551 -8.3913 -8.3913 -8.0862 -8.0862 -8.0311 -8.0311 -7.8460 -7.8460 0.4828 0.4828 0.5139 0.5139 0.5605 0.5605 0.5878 0.5878 0.6411 0.6411 0.6534 0.6534 0.6559 0.6559 0.7076 0.7076 0.7176 0.7176 0.7327 0.7327 0.7427 0.7427 0.7690 0.7690 3.7822 3.7822 3.8661 3.8661 3.9151 3.9151 3.9299 3.9299 4.0049 4.0049 4.0612 4.0612 4.3227 4.3227 4.3392 4.3392 4.3821 4.3821 4.4350 4.4350 4.5391 4.5391 4.6198 4.6198 6.4153 6.4153 7.6527 7.6527 7.7980 7.7980 8.0923 8.0923 8.1416 8.1416 8.3590 8.3590 8.4854 8.4854 8.6794 8.6794 8.8076 8.8076 8.9104 8.9104 8.9563 8.9563 9.0126 9.0126 9.2878 9.2878 9.3667 9.3667 9.4026 9.4026 9.4680 9.4680 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2348 ( 19770 PWs) bands (ev): -25.4069 -25.4069 -25.3973 -25.3973 -25.3827 -25.3827 -25.3778 -25.3778 -25.3571 -25.3571 -25.3565 -25.3565 -25.3438 -25.3438 -25.3433 -25.3433 -25.3228 -25.3228 -25.3215 -25.3215 -25.3181 -25.3181 -25.3120 -25.3120 -10.9910 -10.9910 -10.9888 -10.9888 -10.9822 -10.9822 -10.9807 -10.9807 -10.7277 -10.7277 -10.5991 -10.5991 -10.4697 -10.4697 -10.3176 -10.3176 -9.2638 -9.2638 -9.2405 -9.2405 -9.2310 -9.2310 -9.2123 -9.2123 -9.1898 -9.1898 -9.1654 -9.1654 -9.1529 -9.1529 -9.1406 -9.1406 -9.1077 -9.1077 -9.0822 -9.0822 -9.0586 -9.0586 -9.0433 -9.0433 -9.0064 -9.0064 -8.9820 -8.9820 -8.9683 -8.9683 -8.9596 -8.9596 -8.9289 -8.9289 -8.9101 -8.9101 -8.8777 -8.8777 -8.8591 -8.8591 -8.8425 -8.8425 -8.8288 -8.8288 -8.8151 -8.8151 -8.7944 -8.7944 -8.6032 -8.6032 -8.6009 -8.6009 -8.5623 -8.5623 -8.5243 -8.5243 -8.5168 -8.5168 -8.5098 -8.5098 -8.4944 -8.4944 -8.4728 -8.4728 -8.3139 -8.3139 -8.1265 -8.1265 -8.0380 -8.0380 -7.9164 -7.9164 0.5189 0.5189 0.5283 0.5283 0.5479 0.5479 0.5855 0.5855 0.6328 0.6328 0.6523 0.6523 0.6694 0.6694 0.6979 0.6979 0.7094 0.7094 0.7144 0.7144 0.7456 0.7456 0.7564 0.7564 3.9336 3.9336 3.9562 3.9562 3.9644 3.9644 3.9831 3.9831 4.0290 4.0290 4.0355 4.0355 4.3333 4.3333 4.3457 4.3457 4.3569 4.3569 4.3587 4.3587 4.4055 4.4055 4.4283 4.4283 6.6691 6.6691 7.2807 7.2807 7.7945 7.7945 8.1088 8.1088 8.2784 8.2784 8.2900 8.2900 8.4792 8.4792 8.6451 8.6451 8.8185 8.8185 8.9270 8.9270 8.9622 8.9622 9.0511 9.0511 9.3063 9.3063 9.3385 9.3385 9.4911 9.4911 9.4928 9.4928 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 19797 PWs) bands (ev): -25.4003 -25.4003 -25.3827 -25.3827 -25.3813 -25.3813 -25.3675 -25.3675 -25.3671 -25.3671 -25.3650 -25.3650 -25.3543 -25.3543 -25.3510 -25.3510 -25.3254 -25.3254 -25.3249 -25.3249 -25.3122 -25.3122 -25.3084 -25.3084 -10.9989 -10.9989 -10.9938 -10.9938 -10.9900 -10.9900 -10.9851 -10.9851 -10.7223 -10.7223 -10.5969 -10.5969 -10.4506 -10.4506 -10.2995 -10.2995 -9.2330 -9.2330 -9.2200 -9.2200 -9.2052 -9.2052 -9.2029 -9.2029 -9.1900 -9.1900 -9.1544 -9.1544 -9.1351 -9.1351 -9.1180 -9.1180 -9.0969 -9.0969 -9.0846 -9.0846 -9.0495 -9.0495 -9.0399 -9.0399 -8.9955 -8.9955 -8.9754 -8.9754 -8.9593 -8.9593 -8.9529 -8.9529 -8.9496 -8.9496 -8.9338 -8.9338 -8.9263 -8.9263 -8.8891 -8.8891 -8.8612 -8.8612 -8.8502 -8.8502 -8.8014 -8.8014 -8.7754 -8.7754 -8.6669 -8.6669 -8.6434 -8.6434 -8.6201 -8.6201 -8.6073 -8.6073 -8.5375 -8.5375 -8.5360 -8.5360 -8.4689 -8.4689 -8.4378 -8.4378 -8.2605 -8.2605 -8.1220 -8.1220 -7.9705 -7.9705 -7.8770 -7.8770 0.4569 0.4569 0.4980 0.4980 0.5034 0.5034 0.5283 0.5283 0.6029 0.6029 0.6084 0.6084 0.6756 0.6756 0.7108 0.7108 0.7163 0.7163 0.7311 0.7311 0.7424 0.7424 0.7770 0.7770 3.8131 3.8131 3.8280 3.8280 3.8621 3.8621 3.8868 3.8868 4.0137 4.0137 4.0509 4.0509 4.2634 4.2634 4.3666 4.3666 4.4821 4.4821 4.5596 4.5596 4.5716 4.5716 4.5994 4.5994 6.8766 6.8766 7.6552 7.6552 8.1478 8.1478 8.2269 8.2269 8.2912 8.2912 8.4063 8.4063 8.5276 8.5276 8.6641 8.6641 8.7441 8.7441 8.8909 8.8909 9.0516 9.0517 9.0697 9.0697 9.1649 9.1650 9.3876 9.3877 9.7672 9.7674 9.8042 9.8044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2348 ( 19797 PWs) bands (ev): -25.3965 -25.3965 -25.3878 -25.3878 -25.3780 -25.3780 -25.3707 -25.3707 -25.3671 -25.3671 -25.3663 -25.3663 -25.3537 -25.3537 -25.3522 -25.3522 -25.3210 -25.3210 -25.3202 -25.3202 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4.0574 4.2875 4.2875 4.3394 4.3394 4.3618 4.3618 4.4024 4.4024 4.5065 4.5065 4.5501 4.5501 7.0997 7.0997 7.6536 7.6536 7.8383 7.8383 8.2681 8.2681 8.3632 8.3632 8.3895 8.3895 8.5232 8.5232 8.6300 8.6300 8.7067 8.7067 8.7797 8.7797 9.0759 9.0759 9.1697 9.1697 9.2401 9.2401 9.3753 9.3753 9.5946 9.5947 9.7558 9.7561 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 19788 PWs) bands (ev): -25.4103 -25.4103 -25.3905 -25.3905 -25.3825 -25.3825 -25.3721 -25.3721 -25.3607 -25.3607 -25.3592 -25.3592 -25.3453 -25.3453 -25.3440 -25.3440 -25.3255 -25.3255 -25.3246 -25.3246 -25.3170 -25.3170 -25.3083 -25.3083 -10.9951 -10.9951 -10.9923 -10.9923 -10.9774 -10.9774 -10.9750 -10.9750 -10.7839 -10.7839 -10.5337 -10.5337 -10.5233 -10.5233 -10.2229 -10.2229 -9.2671 -9.2671 -9.2481 -9.2481 -9.2162 -9.2162 -9.2022 -9.2022 -9.1987 -9.1987 -9.1690 -9.1690 -9.1562 -9.1562 -9.1313 -9.1313 -9.1095 -9.1095 -9.0958 -9.0958 -9.0747 -9.0747 -9.0464 -9.0464 -8.9963 -8.9963 -8.9754 -8.9754 -8.9589 -8.9589 -8.9521 -8.9521 -8.9455 -8.9455 -8.9265 -8.9265 -8.9020 -8.9020 -8.8716 -8.8716 -8.8298 -8.8298 -8.8234 -8.8234 -8.8196 -8.8196 -8.7642 -8.7642 -8.6299 -8.6299 -8.6236 -8.6236 -8.6027 -8.6027 -8.5309 -8.5309 -8.5247 -8.5247 -8.5140 -8.5140 -8.5000 -8.5000 -8.4541 -8.4541 -8.3808 -8.3808 -8.0818 -8.0818 -8.0285 -8.0285 -7.8436 -7.8436 0.4832 0.4832 0.5185 0.5185 0.5621 0.5621 0.5865 0.5865 0.6424 0.6424 0.6535 0.6535 0.6658 0.6658 0.7070 0.7070 0.7177 0.7177 0.7343 0.7343 0.7415 0.7415 0.7685 0.7685 3.7843 3.7843 3.8677 3.8677 3.9157 3.9157 3.9335 3.9335 4.0227 4.0227 4.0392 4.0392 4.3267 4.3267 4.3395 4.3395 4.3755 4.3755 4.4371 4.4371 4.5391 4.5391 4.6197 4.6197 6.4261 6.4261 7.6754 7.6754 7.8093 7.8093 8.1332 8.1332 8.1484 8.1484 8.3644 8.3644 8.4962 8.4962 8.6617 8.6617 8.7779 8.7779 8.8221 8.8221 8.9218 8.9218 9.0151 9.0151 9.3482 9.3483 9.3550 9.3550 9.5455 9.5455 9.7695 9.7697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2348 ( 19770 PWs) bands (ev): -25.4061 -25.4061 -25.3963 -25.3963 -25.3802 -25.3802 -25.3750 -25.3750 -25.3602 -25.3602 -25.3595 -25.3595 -25.3449 -25.3449 -25.3443 -25.3443 -25.3224 -25.3224 -25.3204 -25.3204 -25.3187 -25.3187 -25.3119 -25.3119 -10.9902 -10.9902 -10.9887 -10.9887 -10.9812 -10.9812 -10.9801 -10.9801 -10.7259 -10.7259 -10.5968 -10.5968 -10.4673 -10.4673 -10.3145 -10.3145 -9.2578 -9.2578 -9.2357 -9.2357 -9.2295 -9.2295 -9.2104 -9.2104 -9.1923 -9.1923 -9.1694 -9.1694 -9.1514 -9.1514 -9.1421 -9.1421 -9.1112 -9.1112 -9.0822 -9.0822 -9.0636 -9.0636 -9.0414 -9.0414 -9.0037 -9.0037 -8.9840 -8.9840 -8.9705 -8.9705 -8.9595 -8.9595 -8.9362 -8.9362 -8.9189 -8.9189 -8.8762 -8.8762 -8.8580 -8.8580 -8.8423 -8.8423 -8.8316 -8.8316 -8.8183 -8.8183 -8.7862 -8.7862 -8.6111 -8.6111 -8.6077 -8.6077 -8.5609 -8.5609 -8.5232 -8.5232 -8.5199 -8.5199 -8.5134 -8.5134 -8.4991 -8.4991 -8.4731 -8.4731 -8.3064 -8.3064 -8.1227 -8.1227 -8.0343 -8.0343 -7.9136 -7.9136 0.5237 0.5237 0.5300 0.5300 0.5505 0.5505 0.5877 0.5877 0.6320 0.6320 0.6531 0.6531 0.6713 0.6713 0.7014 0.7014 0.7045 0.7045 0.7186 0.7186 0.7444 0.7444 0.7571 0.7571 3.9377 3.9377 3.9557 3.9557 3.9658 3.9658 3.9969 3.9969 4.0098 4.0098 4.0395 4.0395 4.3320 4.3320 4.3424 4.3424 4.3522 4.3522 4.3658 4.3658 4.4095 4.4095 4.4292 4.4292 6.6799 6.6799 7.2945 7.2945 7.8151 7.8151 8.1451 8.1451 8.2839 8.2839 8.3012 8.3012 8.4799 8.4799 8.6596 8.6596 8.8276 8.8276 8.8659 8.8659 8.8883 8.8883 8.9577 8.9577 9.4011 9.4011 9.4092 9.4092 9.4960 9.4960 9.5588 9.5589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4215 ev ! total energy = -974.81123798 Ry Harris-Foulkes estimate = -974.81123799 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -371.48251917 Ry hartree contribution = 243.00814085 Ry xc contribution = -209.33094292 Ry ewald contribution = -637.00591674 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file K3ClO.save init_run : 5.85s CPU 6.05s WALL ( 1 calls) electrons : 256.37s CPU 263.73s WALL ( 1 calls) Called by init_run: wfcinit : 5.02s CPU 5.10s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 216.56s CPU 220.15s WALL ( 19 calls) sum_band : 34.09s CPU 36.03s WALL ( 19 calls) v_of_rho : 0.31s CPU 0.31s WALL ( 20 calls) v_h : 0.04s CPU 0.03s WALL ( 20 calls) v_xc : 0.27s CPU 0.28s WALL ( 20 calls) newd : 5.09s CPU 6.97s WALL ( 20 calls) mix_rho : 0.29s CPU 0.29s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.48s WALL ( 312 calls) cegterg : 208.00s CPU 211.42s WALL ( 152 calls) Called by sum_band: sum_band:bec : 3.25s CPU 3.23s WALL ( 152 calls) addusdens : 2.43s CPU 4.12s WALL ( 19 calls) Called by *egterg: h_psi : 126.66s CPU 128.09s WALL ( 741 calls) s_psi : 15.49s CPU 15.42s WALL ( 741 calls) g_psi : 0.13s CPU 0.14s WALL ( 581 calls) cdiaghg : 51.02s CPU 51.22s WALL ( 733 calls) cegterg:over : 7.21s CPU 7.18s WALL ( 581 calls) cegterg:upda : 5.46s CPU 5.47s WALL ( 581 calls) cegterg:last : 2.43s CPU 2.43s WALL ( 152 calls) cdiaghg:chol : 1.83s CPU 1.90s WALL ( 733 calls) cdiaghg:inve : 1.39s CPU 1.50s WALL ( 733 calls) cdiaghg:para : 3.40s CPU 3.37s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 101.52s CPU 102.57s WALL ( 741 calls) h_psi:vnl : 24.84s CPU 25.25s WALL ( 741 calls) add_vuspsi : 12.44s CPU 12.78s WALL ( 741 calls) General routines calbec : 17.60s CPU 17.69s WALL ( 893 calls) fft : 0.87s CPU 0.87s WALL ( 604 calls) ffts : 0.13s CPU 0.14s WALL ( 156 calls) fftw : 119.13s CPU 120.22s WALL ( 331820 calls) interpolate : 0.37s CPU 0.37s WALL ( 156 calls) Parallel routines fft_scatter : 80.60s CPU 81.15s WALL ( 332580 calls) PWSCF : 4m31.40s CPU 4m41.54s WALL This run was terminated on: 10:17:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=