Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 3490 1508 233 Max 57 33 10 3497 1535 238 Sum 4057 2343 665 251413 109641 16883 bravais-lattice index = 14 lattice parameter (alat) = 20.8269 a.u. unit-cell volume = 2517.8671 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 20.826859 celldm(2)= 0.359656 celldm(3)= 0.801400 celldm(4)= 0.254787 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 0.359656 0.000000 ) a(3) = ( 0.000000 0.204186 0.774952 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.780438 -0.732596 ) b(3) = ( 0.000000 0.000000 1.290403 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) ( 0.1020930 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3874759 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.4301343), wk = 0.0370370 k( 3) = ( 0.0000000 0.4634063 -0.1220993), wk = 0.0370370 k( 4) = ( 0.0000000 0.4634063 0.3080350), wk = 0.0370370 k( 5) = ( 0.0000000 0.4634063 -0.5522336), wk = 0.0370370 k( 6) = ( 0.0000000 0.9268127 -0.2441986), wk = 0.0370370 k( 7) = ( 0.0000000 0.9268127 0.1859357), wk = 0.0370370 k( 8) = ( 0.0000000 0.9268127 -0.6743329), wk = 0.0370370 k( 9) = ( 0.0000000 -1.3902190 0.3662979), wk = 0.0185185 k( 10) = ( 0.0000000 -1.3902190 0.7964322), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.4301343), wk = 0.0740741 k( 13) = ( 0.3333333 0.4634063 -0.1220993), wk = 0.0740741 k( 14) = ( 0.3333333 0.4634063 0.3080350), wk = 0.0740741 k( 15) = ( 0.3333333 0.4634063 -0.5522336), wk = 0.0740741 k( 16) = ( 0.3333333 0.9268127 -0.2441986), wk = 0.0740741 k( 17) = ( 0.3333333 0.9268127 0.1859357), wk = 0.0740741 k( 18) = ( 0.3333333 0.9268127 -0.6743329), wk = 0.0740741 k( 19) = ( 0.3333333 -1.3902190 0.3662979), wk = 0.0370370 k( 20) = ( 0.3333333 -1.3902190 0.7964322), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 251413 G-vectors FFT dimensions: ( 120, 45, 100) Smooth grid: 109641 G-vectors FFT dimensions: ( 96, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 392, 124) NL pseudopotentials 1.44 Mb ( 196, 480) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3496) G-vector shells 0.03 Mb ( 3412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 392, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.82 Mb ( 480, 2, 124) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.99934, renormalised to 104.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 30.0 secs total energy = -371.96762241 Ry Harris-Foulkes estimate = -373.61568005 Ry estimated scf accuracy < 2.27385238 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 5.0 total cpu time spent up to now is 53.8 secs total energy = -371.57817535 Ry Harris-Foulkes estimate = -374.27869952 Ry estimated scf accuracy < 6.95721846 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 76.6 secs total energy = -372.86787531 Ry Harris-Foulkes estimate = -373.23478202 Ry estimated scf accuracy < 1.04661301 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.1 total cpu time spent up to now is 93.0 secs total energy = -372.98673039 Ry Harris-Foulkes estimate = -373.06310628 Ry estimated scf accuracy < 0.19544240 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 5.1 total cpu time spent up to now is 113.7 secs total energy = -373.02595658 Ry Harris-Foulkes estimate = -373.05307366 Ry estimated scf accuracy < 0.07832708 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-05, avg # of iterations = 3.5 total cpu time spent up to now is 131.1 secs total energy = -373.03715717 Ry Harris-Foulkes estimate = -373.03972285 Ry estimated scf accuracy < 0.00495991 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 4.0 total cpu time spent up to now is 153.4 secs total energy = -373.03876178 Ry Harris-Foulkes estimate = -373.03977005 Ry estimated scf accuracy < 0.00242307 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 169.2 secs total energy = -373.03923297 Ry Harris-Foulkes estimate = -373.03928583 Ry estimated scf accuracy < 0.00011973 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 190.2 secs total energy = -373.03926095 Ry Harris-Foulkes estimate = -373.03926766 Ry estimated scf accuracy < 0.00001341 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 208.4 secs total energy = -373.03926394 Ry Harris-Foulkes estimate = -373.03926552 Ry estimated scf accuracy < 0.00000360 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 2.2 total cpu time spent up to now is 225.4 secs total energy = -373.03926469 Ry Harris-Foulkes estimate = -373.03926489 Ry estimated scf accuracy < 0.00000055 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 2.4 total cpu time spent up to now is 242.8 secs total energy = -373.03926478 Ry Harris-Foulkes estimate = -373.03926482 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 265.6 secs total energy = -373.03926478 Ry Harris-Foulkes estimate = -373.03926484 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 3.8 total cpu time spent up to now is 283.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13671 PWs) bands (ev): -16.6523 -16.6523 -16.6341 -16.6341 -15.0996 -15.0996 -15.0903 -15.0903 -13.4521 -13.4521 -13.4178 -13.4178 -12.2063 -12.2063 -12.1316 -12.1316 -11.2362 -11.2362 -11.2108 -11.2108 -10.6823 -10.6823 -10.5560 -10.5560 -8.8245 -8.8245 -8.7743 -8.7743 -6.5077 -6.5077 -6.2250 -6.2250 -5.9353 -5.9353 -5.8659 -5.8659 -5.2307 -5.2307 -5.0571 -5.0571 -3.6394 -3.6394 -3.1448 -3.1448 -3.0543 -3.0543 -2.9150 -2.9150 -2.4223 -2.4223 -2.4194 -2.4194 -2.0712 -2.0712 -2.0328 -2.0328 -1.7316 -1.7316 -1.5848 -1.5848 -1.3974 -1.3974 -1.1634 -1.1634 -1.0770 -1.0770 -1.0188 -1.0188 -0.8971 -0.8971 -0.7620 -0.7620 -0.5000 -0.5000 -0.1118 -0.1118 -0.1098 -0.1098 0.1094 0.1094 0.8011 0.8011 0.8880 0.8880 1.5491 1.5491 1.5934 1.5934 1.6996 1.6996 1.7726 1.7726 1.7927 1.7927 2.0080 2.0080 2.4732 2.4732 2.8867 2.8867 2.9029 2.9029 2.9369 2.9369 5.5502 5.5502 5.5757 5.5757 6.1278 6.1278 6.2149 6.2149 6.2559 6.2559 6.3922 6.3922 6.5591 6.5591 6.6420 6.6420 6.6793 6.6793 7.1232 7.1232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4301 ( 13686 PWs) bands (ev): -16.6469 -16.6469 -16.6377 -16.6377 -15.1000 -15.1000 -15.0955 -15.0955 -13.4441 -13.4441 -13.4272 -13.4272 -12.1911 -12.1911 -12.1547 -12.1547 -11.2121 -11.2121 -11.1991 -11.1991 -10.6420 -10.6420 -10.5804 -10.5804 -8.8502 -8.8502 -8.8250 -8.8250 -6.4193 -6.4193 -6.2851 -6.2851 -5.9438 -5.9438 -5.8941 -5.8941 -5.1918 -5.1916 -5.1146 -5.1146 -3.4825 -3.4822 -3.1611 -3.1608 -3.0489 -3.0488 -3.0334 -3.0334 -2.3187 -2.3180 -2.2340 -2.2315 -2.0769 -2.0720 -2.0592 -2.0582 -1.7130 -1.7105 -1.7036 -1.7020 -1.2843 -1.2836 -1.1822 -1.1801 -1.0805 -1.0748 -1.0627 -1.0612 -0.9077 -0.9057 -0.9014 -0.9010 -0.3650 -0.3649 -0.1519 -0.1508 -0.1325 -0.1318 -0.0332 -0.0325 0.8379 0.8381 0.8814 0.8821 1.5237 1.5242 1.5274 1.5277 1.6288 1.6342 1.7041 1.7095 1.7684 1.7697 1.8537 1.8549 2.6756 2.6783 2.8950 2.8960 2.9952 2.9977 3.0099 3.0115 5.6046 5.6063 5.6457 5.6464 6.0666 6.0693 6.0752 6.0806 6.3154 6.3175 6.3620 6.3667 6.6183 6.6183 6.6276 6.6290 6.7907 6.7943 7.0419 7.0430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4634-0.1221 ( 13683 PWs) bands (ev): -16.6376 -16.6376 -16.6250 -16.6250 -15.0684 -15.0684 -15.0604 -15.0604 -13.4284 -13.4283 -13.4085 -13.4085 -12.1613 -12.1613 -12.1080 -12.1080 -11.2271 -11.2271 -11.2076 -11.2076 -10.6441 -10.6441 -10.5638 -10.5638 -8.8385 -8.8384 -8.8071 -8.8070 -6.4312 -6.4312 -6.2621 -6.2621 -5.9309 -5.9308 -5.8858 -5.8858 -5.2134 -5.2131 -5.1211 -5.1209 -3.5214 -3.5214 -3.1555 -3.1554 -3.0690 -3.0689 -3.0090 -3.0090 -2.5486 -2.5478 -2.4664 -2.4652 -2.3519 -2.3497 -2.2734 -2.2718 -1.7754 -1.7734 -1.6375 -1.6305 -1.2781 -1.2762 -1.2568 -1.2538 -1.2177 -1.2173 -1.1197 -1.1193 -0.9206 -0.9181 -0.8365 -0.8319 -0.4302 -0.4295 -0.1641 -0.1626 -0.1235 -0.1229 0.0045 0.0064 0.3945 0.3945 0.4679 0.4680 1.5743 1.5777 1.6255 1.6269 1.7202 1.7214 1.7423 1.7434 1.7591 1.7625 1.9455 1.9488 2.5700 2.5753 2.9125 2.9138 3.0029 3.0055 3.0756 3.0767 5.3651 5.3680 5.6779 5.6789 5.9622 5.9669 6.1252 6.1300 6.3708 6.3728 6.3840 6.3899 6.5812 6.5838 6.8036 6.8041 6.8089 6.8105 7.0306 7.0331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4634 0.3080 ( 13650 PWs) bands (ev): -16.6385 -16.6385 -16.6240 -16.6240 -15.0675 -15.0675 -15.0611 -15.0611 -13.4353 -13.4353 -13.4031 -13.4031 -12.1649 -12.1649 -12.1052 -12.1051 -11.2234 -11.2234 -11.2071 -11.2071 -10.6588 -10.6588 -10.5483 -10.5483 -8.8455 -8.8455 -8.8014 -8.8013 -6.4681 -6.4680 -6.2155 -6.2155 -5.9530 -5.9530 -5.8729 -5.8729 -5.2418 -5.2412 -5.0858 -5.0855 -3.5823 -3.5821 -3.1441 -3.1438 -3.0540 -3.0540 -2.9464 -2.9460 -2.5142 -2.5136 -2.5085 -2.5078 -2.3657 -2.3639 -2.3071 -2.3041 -1.7136 -1.7108 -1.6215 -1.6181 -1.4085 -1.4072 -1.3415 -1.3406 -1.2361 -1.2356 -1.0476 -1.0451 -0.8636 -0.8624 -0.8208 -0.8188 -0.4760 -0.4753 -0.1405 -0.1393 -0.1247 -0.1220 0.0689 0.0709 0.4089 0.4092 0.4824 0.4832 1.5713 1.5740 1.6116 1.6129 1.6771 1.6801 1.7040 1.7068 1.8609 1.8617 2.0049 2.0070 2.5754 2.5780 2.8596 2.8615 3.0105 3.0108 3.0160 3.0192 5.5833 5.5837 5.6072 5.6085 5.9475 5.9476 6.0883 6.0910 6.2958 6.3010 6.3320 6.3324 6.5804 6.5861 6.6961 6.6962 6.7850 6.7858 7.1034 7.1058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4634-0.5522 ( 13700 PWs) bands (ev): -16.6315 -16.6315 -16.6295 -16.6295 -15.0677 -15.0677 -15.0661 -15.0661 -13.4259 -13.4259 -13.4137 -13.4137 -12.1417 -12.1417 -12.1358 -12.1358 -11.1992 -11.1991 -11.1953 -11.1953 -10.6120 -10.6120 -10.5819 -10.5819 -8.8671 -8.8670 -8.8538 -8.8538 -6.3649 -6.3648 -6.2876 -6.2876 -5.9603 -5.9603 -5.9095 -5.9094 -5.1937 -5.1932 -5.1434 -5.1432 -3.3590 -3.3588 -3.2226 -3.2223 -3.0533 -3.0532 -3.0500 -3.0500 -2.5243 -2.5242 -2.4905 -2.4901 -2.2336 -2.2327 -2.2228 -2.2209 -1.7562 -1.7555 -1.6188 -1.6138 -1.3255 -1.3212 -1.2897 -1.2857 -1.2390 -1.2349 -1.1342 -1.1287 -0.9566 -0.9534 -0.9139 -0.9127 -0.3041 -0.3037 -0.1619 -0.1575 -0.1398 -0.1379 -0.1260 -0.1233 0.4430 0.4433 0.4542 0.4546 1.4648 1.4660 1.5725 1.5727 1.6838 1.6866 1.7422 1.7423 1.7762 1.7804 1.8307 1.8347 2.7881 2.7905 2.7942 2.7951 3.0685 3.0689 3.1589 3.1595 5.3860 5.3878 5.7510 5.7511 5.8827 5.8869 6.1537 6.1600 6.3421 6.3441 6.3487 6.3558 6.6218 6.6222 6.8049 6.8064 6.8451 6.8476 6.9799 6.9823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9268-0.2442 ( 13715 PWs) bands (ev): -16.6081 -16.6081 -16.6070 -16.6070 -15.0024 -15.0023 -14.9977 -14.9977 -13.3932 -13.3932 -13.3822 -13.3821 -12.0674 -12.0674 -12.0596 -12.0596 -11.2086 -11.2086 -11.1972 -11.1972 -10.5864 -10.5864 -10.5669 -10.5669 -8.8735 -8.8734 -8.8660 -8.8659 -6.3197 -6.3197 -6.2687 -6.2685 -5.9640 -5.9639 -5.9153 -5.9152 -5.2168 -5.2166 -5.1815 -5.1811 -3.2920 -3.2916 -3.2649 -3.2648 -3.1696 -3.1695 -3.1019 -3.1000 -3.0463 -3.0459 -3.0252 -3.0242 -2.2949 -2.2939 -2.1969 -2.1968 -1.8862 -1.8827 -1.7656 -1.7606 -1.4654 -1.4643 -1.4488 -1.4469 -1.3189 -1.3180 -1.1385 -1.1373 -0.9775 -0.9753 -0.8794 -0.8770 -0.3407 -0.3389 -0.3019 -0.3016 -0.2823 -0.2821 -0.2228 -0.2178 -0.1185 -0.1148 -0.0279 -0.0269 1.3505 1.3507 1.5585 1.5587 1.5919 1.5921 1.6653 1.6668 1.8504 1.8522 1.9077 1.9101 2.7007 2.7040 2.7809 2.7814 3.1404 3.1414 3.2622 3.2624 5.1023 5.1035 5.7439 5.7455 5.8522 5.8555 5.9750 5.9763 6.3658 6.3671 6.4644 6.4674 6.6028 6.6033 6.8203 6.8210 6.9893 6.9898 7.0368 7.0371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9268 0.1859 ( 13710 PWs) bands (ev): -16.6126 -16.6126 -16.6037 -16.6037 -15.0007 -15.0007 -14.9953 -14.9953 -13.3954 -13.3954 -13.3772 -13.3772 -12.0797 -12.0797 -12.0403 -12.0403 -11.2271 -11.2271 -11.2173 -11.2172 -10.6150 -10.6150 -10.5488 -10.5488 -8.8465 -8.8465 -8.8213 -8.8212 -6.3846 -6.3844 -6.2394 -6.2393 -5.9393 -5.9392 -5.8952 -5.8952 -5.2432 -5.2425 -5.1611 -5.1610 -3.4471 -3.4469 -3.2094 -3.2093 -3.1542 -3.1539 -3.0795 -3.0791 -3.0680 -3.0677 -3.0103 -3.0102 -2.3322 -2.3319 -2.3157 -2.3141 -1.8390 -1.8332 -1.7618 -1.7570 -1.4984 -1.4954 -1.4888 -1.4868 -1.2556 -1.2519 -1.1016 -1.1012 -0.9156 -0.9155 -0.8946 -0.8908 -0.4115 -0.4092 -0.3603 -0.3600 -0.3067 -0.3057 -0.1020 -0.0930 -0.0635 -0.0627 -0.0164 -0.0085 1.3512 1.3530 1.4902 1.4914 1.7233 1.7240 1.7997 1.8008 1.8637 1.8644 1.9696 1.9725 2.6368 2.6406 2.8440 2.8460 3.0872 3.0889 3.0963 3.0986 5.3692 5.3701 5.5745 5.5752 5.9174 5.9198 5.9436 5.9470 6.3791 6.3817 6.4488 6.4547 6.5495 6.5567 6.8388 6.8390 6.8436 6.8461 6.9652 6.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9268-0.6743 ( 13720 PWs) bands (ev): -16.6114 -16.6114 -16.6037 -16.6037 -15.0002 -15.0002 -14.9996 -14.9996 -13.4029 -13.4029 -13.3740 -13.3740 -12.0793 -12.0793 -12.0485 -12.0485 -11.2013 -11.2013 -11.1999 -11.1999 -10.6185 -10.6185 -10.5342 -10.5341 -8.8869 -8.8868 -8.8541 -8.8541 -6.3863 -6.3862 -6.1926 -6.1926 -5.9921 -5.9921 -5.8930 -5.8930 -5.2552 -5.2545 -5.1409 -5.1406 -3.4535 -3.4534 -3.1665 -3.1662 -3.1424 -3.1423 -3.1050 -3.1048 -3.0398 -3.0392 -2.9542 -2.9538 -2.3063 -2.3051 -2.2310 -2.2294 -1.7781 -1.7725 -1.7413 -1.7386 -1.6318 -1.6276 -1.5557 -1.5490 -1.3615 -1.3588 -1.0783 -1.0770 -0.8947 -0.8933 -0.8355 -0.8323 -0.5178 -0.5146 -0.3361 -0.3353 -0.2464 -0.2455 -0.0979 -0.0964 -0.0820 -0.0818 0.0115 0.0140 1.3397 1.3407 1.4628 1.4645 1.6409 1.6409 1.7347 1.7351 1.8222 1.8232 1.9806 1.9830 2.6752 2.6766 2.7655 2.7658 3.1307 3.1332 3.2176 3.2182 5.2430 5.2434 5.6458 5.6466 5.8899 5.8900 6.0443 6.0444 6.2678 6.2678 6.4249 6.4258 6.6662 6.6665 6.7024 6.7028 6.9686 6.9689 7.0393 7.0411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.3902 0.3663 ( 13684 PWs) bands (ev): -16.5980 -16.5980 -16.5934 -16.5934 -14.9672 -14.9672 -14.9649 -14.9649 -13.3876 -13.3876 -13.3599 -13.3599 -12.0349 -12.0349 -12.0181 -12.0181 -11.1990 -11.1990 -11.1895 -11.1895 -10.6017 -10.6017 -10.5278 -10.5278 -8.9073 -8.9073 -8.8799 -8.8799 -6.3435 -6.3435 -6.1793 -6.1793 -6.0127 -6.0127 -5.9060 -5.9060 -5.2569 -5.2569 -5.1676 -5.1676 -3.4289 -3.4289 -3.4041 -3.4041 -3.2808 -3.2808 -3.1427 -3.1427 -3.0577 -3.0577 -2.9775 -2.9775 -2.3773 -2.3773 -2.2429 -2.2429 -1.9038 -1.9038 -1.8244 -1.8244 -1.6230 -1.6230 -1.4456 -1.4456 -1.4069 -1.4069 -1.0825 -1.0825 -0.9693 -0.9693 -0.8164 -0.8164 -0.5696 -0.5696 -0.4477 -0.4477 -0.3999 -0.3999 -0.3235 -0.3235 -0.1831 -0.1831 -0.0453 -0.0453 1.2189 1.2189 1.4351 1.4351 1.5399 1.5399 1.6400 1.6400 1.8725 1.8725 1.9653 1.9653 2.6637 2.6637 2.7058 2.7058 3.1741 3.1741 3.2979 3.2979 5.0093 5.0093 5.7048 5.7048 5.8916 5.8916 5.9321 5.9321 6.2615 6.2615 6.4210 6.4210 6.6005 6.6005 6.8219 6.8219 7.0377 7.0377 7.0732 7.0732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.3902 0.7964 ( 13711 PWs) bands (ev): -16.5974 -16.5974 -16.5951 -16.5951 -14.9650 -14.9650 -14.9638 -14.9638 -13.3786 -13.3785 -13.3645 -13.3645 -12.0273 -12.0273 -12.0184 -12.0183 -11.2182 -11.2182 -11.2139 -11.2138 -10.5876 -10.5876 -10.5505 -10.5505 -8.8648 -8.8647 -8.8512 -8.8512 -6.3270 -6.3268 -6.2433 -6.2431 -5.9562 -5.9562 -5.9097 -5.9096 -5.2444 -5.2439 -5.1926 -5.1923 -3.4006 -3.4001 -3.3985 -3.3984 -3.2757 -3.2756 -3.2253 -3.2248 -3.0756 -3.0751 -3.0497 -3.0493 -2.3321 -2.3317 -2.2333 -2.2318 -1.9379 -1.9343 -1.9137 -1.9127 -1.5357 -1.5315 -1.5286 -1.5266 -1.2949 -1.2944 -1.0962 -1.0942 -0.9228 -0.9228 -0.9159 -0.9107 -0.5426 -0.5389 -0.5256 -0.5256 -0.2793 -0.2731 -0.2170 -0.2153 -0.2096 -0.2062 -0.1472 -0.1395 1.2415 1.2425 1.3550 1.3563 1.6949 1.6957 1.7375 1.7397 1.8763 1.8802 1.9258 1.9259 2.7359 2.7385 2.7446 2.7463 3.1321 3.1344 3.1643 3.1649 5.2175 5.2182 5.5475 5.5488 5.8932 5.8962 5.9615 5.9631 6.3601 6.3614 6.4611 6.4634 6.6643 6.6655 6.7073 6.7082 6.9366 6.9370 6.9497 6.9504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13702 PWs) bands (ev): -16.6520 -16.6520 -16.6343 -16.6343 -15.1079 -15.1079 -15.0821 -15.0821 -13.4469 -13.4469 -13.4237 -13.4237 -12.1902 -12.1901 -12.1462 -12.1461 -11.2324 -11.2323 -11.2195 -11.2194 -10.6501 -10.6498 -10.5852 -10.5849 -8.8428 -8.8428 -8.7573 -8.7572 -6.4552 -6.4546 -6.3105 -6.3098 -5.9154 -5.9152 -5.8583 -5.8579 -5.2091 -5.2085 -5.0607 -5.0602 -3.5038 -3.5032 -3.1737 -3.1732 -3.1281 -3.1263 -3.0625 -3.0608 -2.4601 -2.4586 -2.3919 -2.3901 -2.0631 -2.0616 -2.0400 -2.0384 -1.7108 -1.7095 -1.5445 -1.5419 -1.3757 -1.3741 -1.1189 -1.1173 -1.0849 -1.0819 -0.9603 -0.9581 -0.8977 -0.8948 -0.8185 -0.8171 -0.3917 -0.3878 -0.1484 -0.1435 -0.0903 -0.0858 -0.0193 -0.0123 0.8171 0.8174 0.8673 0.8675 1.5528 1.5533 1.5812 1.5823 1.7277 1.7308 1.7651 1.7658 1.8231 1.8260 2.0172 2.0197 2.4593 2.4605 2.8210 2.8246 2.8854 2.8884 2.9453 2.9456 5.5570 5.5572 5.5803 5.5804 6.1477 6.1481 6.2061 6.2069 6.3725 6.3733 6.4367 6.4394 6.5113 6.5158 6.6459 6.6470 6.6933 6.6941 6.8638 6.8643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4301 ( 13703 PWs) bands (ev): -16.6467 -16.6467 -16.6379 -16.6379 -15.1043 -15.1043 -15.0914 -15.0914 -13.4416 -13.4416 -13.4302 -13.4301 -12.1823 -12.1822 -12.1604 -12.1603 -11.2105 -11.2104 -11.2030 -11.2030 -10.6284 -10.6282 -10.5974 -10.5972 -8.8567 -8.8566 -8.8159 -8.8158 -6.3830 -6.3826 -6.3104 -6.3100 -5.9407 -5.9406 -5.9044 -5.9043 -5.1997 -5.1993 -5.1269 -5.1268 -3.3818 -3.3816 -3.1997 -3.1993 -3.0684 -3.0683 -3.0461 -3.0449 -2.2978 -2.2963 -2.2304 -2.2281 -2.0737 -2.0705 -2.0662 -2.0626 -1.7753 -1.7729 -1.6969 -1.6926 -1.3751 -1.3711 -1.1690 -1.1668 -1.0939 -1.0913 -1.0624 -1.0588 -0.9082 -0.9054 -0.8376 -0.8366 -0.2768 -0.2739 -0.1624 -0.1603 -0.1286 -0.1250 -0.0840 -0.0796 0.8467 0.8473 0.8728 0.8739 1.5227 1.5243 1.5659 1.5684 1.6144 1.6183 1.6844 1.6905 1.8156 1.8195 1.9002 1.9038 2.6387 2.6415 2.8137 2.8154 2.9929 2.9953 3.0166 3.0189 5.6146 5.6177 5.6486 5.6500 6.0728 6.0757 6.0960 6.1000 6.4104 6.4118 6.4163 6.4183 6.5527 6.5543 6.6133 6.6149 6.7619 6.7645 6.8431 6.8456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4634-0.1221 ( 13689 PWs) bands (ev): -16.6374 -16.6374 -16.6252 -16.6252 -15.0728 -15.0728 -15.0562 -15.0561 -13.4265 -13.4264 -13.4106 -13.4106 -12.1493 -12.1492 -12.1185 -12.1184 -11.2236 -11.2235 -11.2137 -11.2136 -10.6245 -10.6243 -10.5835 -10.5833 -8.8492 -8.8491 -8.7962 -8.7961 -6.3929 -6.3924 -6.3011 -6.3006 -5.9278 -5.9277 -5.8867 -5.8866 -5.2152 -5.2148 -5.1293 -5.1291 -3.4054 -3.4052 -3.1782 -3.1773 -3.1009 -3.1005 -3.0747 -3.0734 -2.5239 -2.5230 -2.4767 -2.4760 -2.3498 -2.3488 -2.2704 -2.2689 -1.7948 -1.7933 -1.6593 -1.6534 -1.3707 -1.3612 -1.2683 -1.2670 -1.1929 -1.1816 -1.0657 -1.0636 -0.9411 -0.9385 -0.8054 -0.8038 -0.3199 -0.3174 -0.1832 -0.1807 -0.1225 -0.1195 -0.0503 -0.0465 0.4152 0.4165 0.4615 0.4634 1.5667 1.5704 1.5883 1.5891 1.7216 1.7245 1.7713 1.7741 1.8130 1.8177 1.9459 1.9506 2.5642 2.5693 2.8223 2.8247 2.9984 3.0013 3.0969 3.0988 5.4099 5.4132 5.6207 5.6214 6.0055 6.0062 6.0806 6.0830 6.4243 6.4254 6.4808 6.4864 6.6059 6.6105 6.7547 6.7564 6.7907 6.7965 6.8346 6.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4634 0.3080 ( 13693 PWs) bands (ev): -16.6383 -16.6383 -16.6242 -16.6242 -15.0755 -15.0755 -15.0531 -15.0531 -13.4292 -13.4291 -13.4099 -13.4098 -12.1523 -12.1523 -12.1158 -12.1157 -11.2215 -11.2215 -11.2126 -11.2125 -10.6315 -10.6312 -10.5745 -10.5743 -8.8604 -8.8604 -8.7871 -8.7871 -6.4187 -6.4182 -6.2901 -6.2895 -5.9324 -5.9322 -5.8742 -5.8739 -5.2244 -5.2236 -5.0872 -5.0866 -3.4641 -3.4636 -3.1762 -3.1759 -3.1218 -3.1203 -3.0510 -3.0497 -2.5278 -2.5267 -2.5082 -2.5078 -2.3627 -2.3592 -2.3069 -2.3056 -1.7022 -1.6994 -1.5774 -1.5736 -1.3964 -1.3948 -1.2964 -1.2932 -1.2493 -1.2479 -1.0030 -1.0010 -0.8842 -0.8803 -0.8529 -0.8504 -0.3718 -0.3688 -0.1628 -0.1580 -0.1057 -0.1024 -0.0442 -0.0389 0.4161 0.4169 0.4632 0.4635 1.5707 1.5728 1.6106 1.6116 1.7139 1.7177 1.7433 1.7489 1.8431 1.8454 1.9964 1.9973 2.5390 2.5422 2.8005 2.8026 3.0091 3.0105 3.0388 3.0419 5.5719 5.5735 5.6319 5.6323 5.9745 5.9755 6.0583 6.0608 6.3629 6.3660 6.4287 6.4331 6.5591 6.5652 6.6937 6.6959 6.7612 6.7621 6.8988 6.9009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4634-0.5522 ( 13683 PWs) bands (ev): -16.6314 -16.6314 -16.6295 -16.6295 -15.0700 -15.0700 -15.0639 -15.0639 -13.4232 -13.4231 -13.4169 -13.4168 -12.1404 -12.1404 -12.1340 -12.1340 -11.1996 -11.1995 -11.1961 -11.1961 -10.6069 -10.6068 -10.5914 -10.5914 -8.8684 -8.8684 -8.8495 -8.8494 -6.3376 -6.3374 -6.2975 -6.2975 -5.9545 -5.9543 -5.9267 -5.9266 -5.2058 -5.2052 -5.1557 -5.1552 -3.3025 -3.3022 -3.2195 -3.2190 -3.0656 -3.0650 -3.0375 -3.0368 -2.5198 -2.5196 -2.5006 -2.5005 -2.2357 -2.2339 -2.2137 -2.2117 -1.7479 -1.7457 -1.6656 -1.6598 -1.3677 -1.3659 -1.3296 -1.3239 -1.2475 -1.2442 -1.2111 -1.2006 -0.9111 -0.9090 -0.8428 -0.8417 -0.2441 -0.2427 -0.1729 -0.1701 -0.1561 -0.1545 -0.1244 -0.1209 0.4450 0.4466 0.4557 0.4572 1.4929 1.4958 1.5722 1.5755 1.6735 1.6767 1.7230 1.7250 1.8231 1.8269 1.8702 1.8741 2.7211 2.7240 2.7354 2.7371 3.0869 3.0894 3.1633 3.1646 5.4296 5.4326 5.7173 5.7204 5.9413 5.9414 6.0648 6.0661 6.3900 6.3916 6.4478 6.4505 6.6346 6.6369 6.7042 6.7089 6.8300 6.8326 6.8995 6.9005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9268-0.2442 ( 13715 PWs) bands (ev): -16.6081 -16.6081 -16.6070 -16.6070 -15.0022 -15.0022 -14.9980 -14.9980 -13.3919 -13.3919 -13.3836 -13.3836 -12.0653 -12.0653 -12.0603 -12.0603 -11.2062 -11.2061 -11.2001 -11.2001 -10.5829 -10.5828 -10.5723 -10.5723 -8.8746 -8.8745 -8.8642 -8.8641 -6.3020 -6.3020 -6.2743 -6.2741 -5.9554 -5.9553 -5.9314 -5.9313 -5.2268 -5.2264 -5.1894 -5.1887 -3.2713 -3.2711 -3.2250 -3.2239 -3.1492 -3.1468 -3.1095 -3.1081 -3.0873 -3.0858 -3.0149 -3.0140 -2.2705 -2.2696 -2.2121 -2.2106 -1.8800 -1.8786 -1.7797 -1.7716 -1.5329 -1.5322 -1.4295 -1.4270 -1.3522 -1.3458 -1.2354 -1.2323 -0.9413 -0.9387 -0.8044 -0.8029 -0.3538 -0.3519 -0.3302 -0.3274 -0.2435 -0.2410 -0.1793 -0.1721 -0.1062 -0.0995 -0.0429 -0.0392 1.3569 1.3576 1.4318 1.4326 1.6998 1.7025 1.7204 1.7218 1.8388 1.8432 1.8994 1.9024 2.6778 2.6814 2.7065 2.7108 3.1506 3.1524 3.3010 3.3016 5.1791 5.1809 5.5955 5.5964 5.8652 5.8671 5.9635 5.9676 6.3933 6.3955 6.4937 6.4967 6.7459 6.7487 6.8070 6.8091 6.8712 6.8721 6.9737 6.9763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9268 0.1859 ( 13689 PWs) bands (ev): -16.6125 -16.6125 -16.6039 -16.6039 -15.0047 -15.0047 -14.9914 -14.9914 -13.3922 -13.3922 -13.3806 -13.3805 -12.0715 -12.0714 -12.0479 -12.0479 -11.2252 -11.2252 -11.2202 -11.2201 -10.5989 -10.5988 -10.5644 -10.5643 -8.8557 -8.8556 -8.8131 -8.8130 -6.3510 -6.3507 -6.2740 -6.2736 -5.9351 -5.9350 -5.8984 -5.8982 -5.2435 -5.2427 -5.1661 -5.1659 -3.3528 -3.3523 -3.1905 -3.1896 -3.1392 -3.1389 -3.1179 -3.1171 -3.0962 -3.0952 -3.0723 -3.0716 -2.3462 -2.3444 -2.3032 -2.3026 -1.8215 -1.8151 -1.7583 -1.7527 -1.5209 -1.5143 -1.4874 -1.4838 -1.3190 -1.3167 -1.1358 -1.1343 -0.9321 -0.9303 -0.8382 -0.8373 -0.3362 -0.3332 -0.3117 -0.3060 -0.2343 -0.2320 -0.1608 -0.1525 -0.0925 -0.0833 -0.0547 -0.0493 1.3712 1.3716 1.4412 1.4428 1.7510 1.7532 1.8003 1.8010 1.8787 1.8816 1.9672 1.9696 2.6117 2.6161 2.7813 2.7842 3.0909 3.0917 3.1425 3.1439 5.4170 5.4175 5.5569 5.5591 5.8591 5.8601 5.9209 5.9251 6.4144 6.4161 6.4792 6.4831 6.6212 6.6270 6.7134 6.7139 6.8774 6.8782 6.9391 6.9421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9268-0.6743 ( 13706 PWs) bands (ev): -16.6112 -16.6112 -16.6038 -16.6038 -15.0082 -15.0081 -14.9917 -14.9917 -13.3961 -13.3960 -13.3816 -13.3815 -12.0742 -12.0742 -12.0518 -12.0517 -11.2042 -11.2041 -11.1987 -11.1987 -10.5985 -10.5984 -10.5547 -10.5546 -8.8963 -8.8963 -8.8449 -8.8448 -6.3454 -6.3451 -6.2485 -6.2481 -5.9681 -5.9679 -5.9079 -5.9076 -5.2483 -5.2473 -5.1360 -5.1352 -3.3762 -3.3759 -3.1885 -3.1867 -3.1543 -3.1527 -3.1285 -3.1270 -3.0697 -3.0677 -2.9978 -2.9968 -2.2958 -2.2936 -2.2484 -2.2475 -1.7641 -1.7621 -1.7349 -1.7313 -1.6024 -1.5994 -1.5399 -1.5357 -1.3433 -1.3398 -1.1112 -1.1102 -0.9006 -0.8981 -0.8314 -0.8289 -0.4145 -0.4137 -0.2981 -0.2972 -0.2354 -0.2331 -0.1510 -0.1401 -0.1086 -0.0992 -0.0765 -0.0728 1.3493 1.3511 1.4237 1.4250 1.7003 1.7059 1.7663 1.7689 1.8246 1.8260 1.9396 1.9410 2.6163 2.6195 2.7251 2.7262 3.1721 3.1749 3.2406 3.2417 5.3135 5.3142 5.6236 5.6270 5.8459 5.8488 5.9699 5.9703 6.3180 6.3218 6.4606 6.4638 6.6770 6.6787 6.8007 6.8012 6.8530 6.8542 7.0086 7.0099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.3902 0.3663 ( 13730 PWs) bands (ev): -16.5979 -16.5979 -16.5935 -16.5935 -14.9731 -14.9731 -14.9590 -14.9590 -13.3811 -13.3811 -13.3668 -13.3668 -12.0341 -12.0340 -12.0177 -12.0177 -11.1984 -11.1984 -11.1911 -11.1911 -10.5841 -10.5841 -10.5456 -10.5456 -8.9147 -8.9147 -8.8730 -8.8729 -6.3085 -6.3082 -6.2269 -6.2266 -5.9860 -5.9858 -5.9256 -5.9254 -5.2562 -5.2554 -5.1582 -5.1575 -3.4104 -3.4090 -3.3763 -3.3747 -3.2954 -3.2950 -3.1644 -3.1639 -3.0863 -3.0852 -2.9927 -2.9919 -2.3576 -2.3564 -2.2937 -2.2921 -1.8698 -1.8686 -1.8167 -1.8148 -1.5975 -1.5939 -1.4445 -1.4417 -1.3514 -1.3487 -1.2198 -1.2163 -0.9042 -0.9016 -0.7935 -0.7915 -0.5109 -0.5100 -0.4947 -0.4926 -0.3551 -0.3542 -0.3098 -0.3069 -0.2022 -0.2004 -0.1363 -0.1316 1.2307 1.2308 1.3182 1.3192 1.6700 1.6748 1.7047 1.7100 1.8122 1.8150 1.9252 1.9263 2.6010 2.6027 2.6963 2.6968 3.1992 3.2007 3.3453 3.3456 5.0925 5.0929 5.5440 5.5451 5.8275 5.8279 5.9603 5.9608 6.3034 6.3050 6.4569 6.4582 6.7907 6.7928 6.8219 6.8254 6.9415 6.9419 7.0058 7.0088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.3902 0.7964 ( 13719 PWs) bands (ev): -16.5974 -16.5974 -16.5952 -16.5952 -14.9679 -14.9679 -14.9609 -14.9609 -13.3752 -13.3752 -13.3680 -13.3680 -12.0268 -12.0267 -12.0184 -12.0184 -11.2175 -11.2175 -11.2146 -11.2146 -10.5791 -10.5790 -10.5594 -10.5593 -8.8693 -8.8693 -8.8474 -8.8473 -6.3036 -6.3035 -6.2608 -6.2607 -5.9486 -5.9485 -5.9218 -5.9217 -5.2489 -5.2481 -5.1974 -5.1969 -3.3880 -3.3866 -3.3746 -3.3728 -3.2653 -3.2647 -3.1946 -3.1933 -3.1218 -3.1210 -3.0635 -3.0627 -2.3064 -2.3049 -2.2477 -2.2468 -1.9374 -1.9356 -1.9096 -1.9059 -1.5619 -1.5578 -1.5177 -1.5159 -1.3253 -1.3228 -1.2183 -1.2160 -0.9314 -0.9294 -0.8383 -0.8366 -0.4967 -0.4958 -0.3962 -0.3955 -0.3428 -0.3421 -0.2485 -0.2443 -0.1984 -0.1971 -0.1483 -0.1444 1.2492 1.2501 1.3110 1.3123 1.7082 1.7135 1.7609 1.7634 1.8837 1.8880 1.9211 1.9237 2.6735 2.6758 2.7107 2.7137 3.1590 3.1606 3.2146 3.2154 5.2832 5.2834 5.5370 5.5404 5.7981 5.7999 5.9064 5.9081 6.3746 6.3796 6.4508 6.4566 6.6813 6.6828 6.7865 6.7876 6.8596 6.8631 6.9932 6.9946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1717 ev ! total energy = -373.03926481 Ry Harris-Foulkes estimate = -373.03926481 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.24536105 Ry hartree contribution = 119.96111083 Ry xc contribution = -102.07776242 Ry ewald contribution = -232.67725217 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file C4S5O.save init_run : 14.16s CPU 8.13s WALL ( 1 calls) electrons : 407.50s CPU 273.81s WALL ( 1 calls) Called by init_run: wfcinit : 12.13s CPU 6.77s WALL ( 1 calls) potinit : 0.25s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 322.50s CPU 229.27s WALL ( 14 calls) sum_band : 75.60s CPU 39.36s WALL ( 14 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.36s CPU 0.19s WALL ( 15 calls) newd : 8.68s CPU 4.80s WALL ( 15 calls) mix_rho : 0.40s CPU 0.21s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.47s WALL ( 580 calls) cegterg : 309.45s CPU 222.53s WALL ( 280 calls) Called by sum_band: sum_band:bec : 12.35s CPU 6.30s WALL ( 280 calls) addusdens : 2.02s CPU 1.31s WALL ( 14 calls) Called by *egterg: h_psi : 227.10s CPU 147.38s WALL ( 1260 calls) s_psi : 20.89s CPU 15.83s WALL ( 1260 calls) g_psi : 0.14s CPU 0.15s WALL ( 960 calls) cdiaghg : 47.61s CPU 44.95s WALL ( 1240 calls) cegterg:over : 7.58s CPU 7.57s WALL ( 960 calls) cegterg:upda : 7.16s CPU 5.80s WALL ( 960 calls) cegterg:last : 1.86s CPU 1.86s WALL ( 280 calls) cdiaghg:chol : 1.79s CPU 1.88s WALL ( 1240 calls) cdiaghg:inve : 1.38s CPU 1.36s WALL ( 1240 calls) cdiaghg:para : 3.32s CPU 3.16s WALL ( 2480 calls) Called by h_psi: h_psi:vloc : 187.64s CPU 119.53s WALL ( 1260 calls) h_psi:vnl : 39.10s CPU 27.57s WALL ( 1260 calls) add_vuspsi : 20.61s CPU 14.49s WALL ( 1260 calls) General routines calbec : 29.46s CPU 18.62s WALL ( 1540 calls) fft : 1.40s CPU 0.77s WALL ( 449 calls) ffts : 0.21s CPU 0.11s WALL ( 116 calls) fftw : 225.26s CPU 137.84s WALL ( 462584 calls) interpolate : 0.49s CPU 0.26s WALL ( 116 calls) Parallel routines fft_scatter : 136.76s CPU 90.48s WALL ( 463149 calls) PWSCF : 7m11.35s CPU 4m55.30s WALL This run was terminated on: 23:13:10 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=