Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:57 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 153 86 23 8716 3666 527 Max 154 87 24 8721 3696 531 Sum 5541 3121 851 313893 132505 19049 bravais-lattice index = 14 lattice parameter (alat) = 14.2960 a.u. unit-cell volume = 3144.1423 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 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)= 14.295966 celldm(2)= 1.049451 celldm(3)= 1.141756 celldm(4)= -0.329097 celldm(5)= -0.227518 celldm(6)= -0.122476 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.128532 1.041550 0.000000 ) a(3) = ( -0.259770 -0.410656 1.033193 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.123405 0.300473 ) b(2) = ( 0.000000 0.960108 0.381607 ) b(3) = ( 0.000000 0.000000 0.967873 ) 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 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 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) Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.3226244), wk = 0.0740741 k( 3) = ( 0.0000000 0.3200358 0.1272024), wk = 0.0740741 k( 4) = ( 0.0000000 0.3200358 0.4498268), wk = 0.0740741 k( 5) = ( 0.0000000 0.3200358 -0.1954220), wk = 0.0740741 k( 6) = ( 0.3333333 0.0411349 0.1001578), wk = 0.0740741 k( 7) = ( 0.3333333 0.0411349 0.4227822), wk = 0.0740741 k( 8) = ( 0.3333333 0.0411349 -0.2224666), wk = 0.0740741 k( 9) = ( 0.3333333 0.3611707 0.2273603), wk = 0.0740741 k( 10) = ( 0.3333333 0.3611707 0.5499847), wk = 0.0740741 k( 11) = ( 0.3333333 0.3611707 -0.0952641), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2789010 -0.0270446), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2789010 0.2955798), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2789010 -0.3496690), wk = 0.0740741 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 313893 G-vectors FFT dimensions: ( 90, 90, 96) Smooth grid: 132505 G-vectors FFT dimensions: ( 64, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.12 Mb ( 940, 148) NL pseudopotentials 4.22 Mb ( 470, 588) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 8720) G-vector shells 0.07 Mb ( 8720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.49 Mb ( 940, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 2.66 Mb ( 588, 2, 148) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 123.99942, renormalised to 124.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 30.3 secs total energy = -500.76876419 Ry Harris-Foulkes estimate = -502.18884045 Ry estimated scf accuracy < 2.00353669 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 6.1 total cpu time spent up to now is 54.7 secs total energy = -500.67624529 Ry Harris-Foulkes estimate = -502.59910668 Ry estimated scf accuracy < 4.37991056 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.6 total cpu time spent up to now is 74.0 secs total energy = -501.60015904 Ry Harris-Foulkes estimate = -501.69134883 Ry estimated scf accuracy < 0.20288727 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.2 total cpu time spent up to now is 91.4 secs total energy = -501.64163774 Ry Harris-Foulkes estimate = -501.65918433 Ry estimated scf accuracy < 0.03669780 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 2.6 total cpu time spent up to now is 108.1 secs total energy = -501.64954975 Ry Harris-Foulkes estimate = -501.65068330 Ry estimated scf accuracy < 0.00231868 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 5.7 total cpu time spent up to now is 131.5 secs total energy = -501.65010233 Ry Harris-Foulkes estimate = -501.65039479 Ry estimated scf accuracy < 0.00062445 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 147.7 secs total energy = -501.65023914 Ry Harris-Foulkes estimate = -501.65027614 Ry estimated scf accuracy < 0.00007795 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 163.6 secs total energy = -501.65025767 Ry Harris-Foulkes estimate = -501.65026098 Ry estimated scf accuracy < 0.00000698 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 2.2 total cpu time spent up to now is 180.4 secs total energy = -501.65025936 Ry Harris-Foulkes estimate = -501.65025981 Ry estimated scf accuracy < 0.00000098 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 196.7 secs total energy = -501.65025961 Ry Harris-Foulkes estimate = -501.65025968 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 212.9 secs total energy = -501.65025966 Ry Harris-Foulkes estimate = -501.65025966 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 229.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16585 PWs) bands (ev): -15.9367 -15.9367 -15.7857 -15.7857 -14.6751 -14.6751 -14.5909 -14.5909 -13.9629 -13.9629 -13.9076 -13.9076 -13.7377 -13.7377 -13.6580 -13.6580 -13.3727 -13.3727 -13.2524 -13.2524 -11.7535 -11.7535 -11.7400 -11.7400 -10.7716 -10.7716 -10.7310 -10.7310 -9.0977 -9.0977 -8.9588 -8.9588 -8.8183 -8.8183 -8.7252 -8.7252 -6.3005 -6.3005 -6.2248 -6.2248 -5.8374 -5.8374 -5.7948 -5.7948 -4.8355 -4.8355 -4.4980 -4.4980 -4.0216 -4.0216 -3.4339 -3.4339 -3.4141 -3.4141 -3.2307 -3.2307 -3.1874 -3.1874 -3.1590 -3.1590 -2.8584 -2.8584 -2.6473 -2.6473 -2.2697 -2.2697 -2.0752 -2.0752 -1.9800 -1.9800 -1.7194 -1.7194 -1.5428 -1.5428 -1.5405 -1.5405 -1.2961 -1.2961 -1.2218 -1.2218 -0.8796 -0.8796 -0.5975 -0.5975 -0.5737 -0.5737 -0.3888 -0.3888 -0.3626 -0.3626 -0.1848 -0.1848 -0.0893 -0.0893 -0.0397 -0.0397 0.0004 0.0004 0.2977 0.2977 0.4412 0.4412 0.5361 0.5361 0.6137 0.6137 0.7012 0.7012 0.9020 0.9020 0.9781 0.9781 1.8113 1.8113 1.9583 1.9583 2.1755 2.1755 2.4492 2.4492 2.4612 2.4612 2.5737 2.5737 4.4685 4.4685 4.6353 4.6353 5.2899 5.2899 5.4670 5.4670 6.1278 6.1278 6.4486 6.4486 6.5213 6.5213 6.5933 6.5933 6.8024 6.8024 6.9477 6.9477 7.6712 7.6712 7.8478 7.8478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3226 ( 16556 PWs) bands (ev): -15.9256 -15.9256 -15.7831 -15.7831 -14.7185 -14.7185 -14.6013 -14.6013 -13.9776 -13.9776 -13.9324 -13.9324 -13.7353 -13.7353 -13.6280 -13.6280 -13.3022 -13.3022 -13.2329 -13.2329 -11.7649 -11.7649 -11.7380 -11.7380 -10.8081 -10.8081 -10.7354 -10.7354 -9.0935 -9.0935 -8.9738 -8.9738 -8.8423 -8.8423 -8.7196 -8.7196 -6.2671 -6.2671 -6.2597 -6.2597 -5.8732 -5.8732 -5.7743 -5.7743 -4.7603 -4.7603 -4.4472 -4.4472 -3.9691 -3.9691 -3.4410 -3.4410 -3.3784 -3.3784 -3.2507 -3.2507 -3.1759 -3.1759 -3.1618 -3.1618 -2.8366 -2.8366 -2.6840 -2.6840 -2.3526 -2.3526 -2.1058 -2.1058 -1.9874 -1.9874 -1.6914 -1.6914 -1.5914 -1.5914 -1.4631 -1.4631 -1.3910 -1.3910 -1.1150 -1.1150 -0.8881 -0.8881 -0.7076 -0.7076 -0.5486 -0.5486 -0.4999 -0.4999 -0.3593 -0.3593 -0.2710 -0.2710 -0.2042 -0.2042 0.1251 0.1251 0.1933 0.1933 0.2463 0.2463 0.4276 0.4276 0.5722 0.5722 0.6111 0.6111 0.6817 0.6817 0.8710 0.8710 0.9981 0.9981 1.7226 1.7226 2.0669 2.0669 2.1741 2.1741 2.3414 2.3414 2.5060 2.5060 2.5801 2.5801 4.5080 4.5080 4.5880 4.5880 5.3227 5.3227 5.4238 5.4238 6.1651 6.1651 6.4845 6.4845 6.5629 6.5629 6.6831 6.6831 6.8293 6.8293 6.9668 6.9668 7.6433 7.6433 7.8220 7.8222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3200 0.1272 ( 16577 PWs) bands (ev): -15.9291 -15.9291 -15.7848 -15.7848 -14.6771 -14.6771 -14.5898 -14.5898 -14.0404 -14.0404 -13.8828 -13.8828 -13.7552 -13.7552 -13.6422 -13.6422 -13.3313 -13.3313 -13.2604 -13.2604 -11.7463 -11.7463 -11.6898 -11.6898 -10.7897 -10.7897 -10.7231 -10.7231 -9.1391 -9.1391 -9.0177 -9.0177 -8.7770 -8.7770 -8.7214 -8.7214 -6.2503 -6.2503 -6.2188 -6.2188 -5.9135 -5.9135 -5.8018 -5.8018 -4.7850 -4.7850 -4.5408 -4.5408 -3.9332 -3.9332 -3.3640 -3.3640 -3.2747 -3.2747 -3.2270 -3.2270 -3.1866 -3.1866 -3.1376 -3.1376 -2.8867 -2.8867 -2.8015 -2.8015 -2.3740 -2.3740 -2.2410 -2.2410 -1.9831 -1.9831 -1.8312 -1.8312 -1.7348 -1.7348 -1.2685 -1.2685 -1.2524 -1.2524 -1.1649 -1.1649 -0.7617 -0.7617 -0.6184 -0.6184 -0.5747 -0.5747 -0.4496 -0.4496 -0.3349 -0.3349 -0.1376 -0.1376 -0.0819 -0.0819 -0.0243 -0.0243 0.0685 0.0685 0.2686 0.2686 0.3878 0.3878 0.5415 0.5415 0.5692 0.5692 0.6846 0.6846 0.8826 0.8826 1.0781 1.0781 1.7757 1.7757 1.9782 1.9782 2.1566 2.1566 2.4219 2.4219 2.5053 2.5053 2.5981 2.5981 4.5599 4.5599 4.7272 4.7272 5.1853 5.1853 5.3249 5.3249 6.0849 6.0849 6.4810 6.4810 6.5382 6.5382 6.6550 6.6550 6.7252 6.7252 6.8074 6.8074 7.6410 7.6410 7.8421 7.8421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3200 0.4498 ( 16587 PWs) bands (ev): -15.9204 -15.9204 -15.7820 -15.7820 -14.7110 -14.7110 -14.5998 -14.5998 -14.0442 -14.0442 -13.9000 -13.9000 -13.7604 -13.7604 -13.6189 -13.6189 -13.2834 -13.2834 -13.2471 -13.2471 -11.7487 -11.7487 -11.6866 -11.6866 -10.7897 -10.7897 -10.7329 -10.7329 -9.1318 -9.1318 -9.0309 -9.0309 -8.8069 -8.8069 -8.7571 -8.7571 -6.2510 -6.2510 -6.2261 -6.2261 -5.9126 -5.9126 -5.7913 -5.7913 -4.6731 -4.6731 -4.4707 -4.4707 -3.9102 -3.9102 -3.3858 -3.3858 -3.3025 -3.3025 -3.2613 -3.2613 -3.1734 -3.1734 -3.1453 -3.1453 -2.8677 -2.8677 -2.7823 -2.7823 -2.4300 -2.4300 -2.2840 -2.2840 -1.9288 -1.9288 -1.8106 -1.8106 -1.7795 -1.7795 -1.3366 -1.3366 -1.2222 -1.2222 -1.1220 -1.1220 -0.7412 -0.7412 -0.6914 -0.6914 -0.5397 -0.5397 -0.5095 -0.5095 -0.3418 -0.3418 -0.2878 -0.2878 -0.1913 -0.1913 0.1604 0.1604 0.2320 0.2320 0.2737 0.2737 0.3402 0.3402 0.5061 0.5061 0.5741 0.5741 0.6764 0.6764 0.8732 0.8732 1.0747 1.0747 1.7531 1.7531 2.0580 2.0580 2.1120 2.1120 2.2858 2.2858 2.5331 2.5331 2.6256 2.6256 4.5609 4.5609 4.7689 4.7689 5.2085 5.2085 5.3077 5.3077 6.1019 6.1019 6.5694 6.5694 6.6375 6.6375 6.6893 6.6893 6.7681 6.7681 6.8193 6.8193 7.6414 7.6414 7.7105 7.7105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3200-0.1954 ( 16580 PWs) bands (ev): -15.9230 -15.9230 -15.7817 -15.7817 -14.7016 -14.7016 -14.5990 -14.5990 -14.0234 -14.0234 -13.9011 -13.9011 -13.7835 -13.7835 -13.6190 -13.6190 -13.2960 -13.2960 -13.2558 -13.2558 -11.7416 -11.7416 -11.6836 -11.6836 -10.7661 -10.7661 -10.7245 -10.7245 -9.1256 -9.1256 -9.0270 -9.0270 -8.8546 -8.8546 -8.7621 -8.7621 -6.2537 -6.2537 -6.2377 -6.2377 -5.8862 -5.8862 -5.7862 -5.7862 -4.6231 -4.6231 -4.4628 -4.4628 -3.9352 -3.9352 -3.4465 -3.4465 -3.4209 -3.4209 -3.2348 -3.2348 -3.1324 -3.1324 -3.0915 -3.0915 -2.8878 -2.8878 -2.7679 -2.7679 -2.4119 -2.4119 -2.2206 -2.2206 -2.0044 -2.0044 -1.8112 -1.8112 -1.7231 -1.7231 -1.3776 -1.3776 -1.2442 -1.2442 -1.0908 -1.0908 -0.7733 -0.7733 -0.6998 -0.6998 -0.5517 -0.5517 -0.4135 -0.4135 -0.3315 -0.3315 -0.2399 -0.2399 -0.1729 -0.1729 0.1165 0.1165 0.1773 0.1773 0.2475 0.2475 0.3691 0.3691 0.4619 0.4619 0.5795 0.5795 0.6928 0.6928 0.8623 0.8623 1.0694 1.0694 1.7674 1.7674 2.0141 2.0141 2.1545 2.1545 2.2406 2.2406 2.5261 2.5261 2.6530 2.6530 4.5898 4.5898 4.7472 4.7472 5.2277 5.2277 5.3111 5.3111 6.1302 6.1302 6.5319 6.5319 6.6468 6.6468 6.7483 6.7483 6.7847 6.7847 6.8793 6.8793 7.5811 7.5811 7.6315 7.6315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0411 0.1002 ( 16578 PWs) bands (ev): -15.9026 -15.9026 -15.8217 -15.8217 -14.6555 -14.6555 -14.6114 -14.6114 -13.9493 -13.9493 -13.9186 -13.9186 -13.7342 -13.7342 -13.6644 -13.6644 -13.3458 -13.3458 -13.2795 -13.2795 -11.8130 -11.8130 -11.6808 -11.6808 -10.8026 -10.8026 -10.7011 -10.7011 -9.0850 -9.0850 -8.9680 -8.9680 -8.8305 -8.8305 -8.7088 -8.7088 -6.3017 -6.3017 -6.2209 -6.2209 -5.8393 -5.8393 -5.7887 -5.7887 -4.7569 -4.7569 -4.5867 -4.5867 -3.7993 -3.7993 -3.4411 -3.4411 -3.3758 -3.3758 -3.2351 -3.2351 -3.2019 -3.2019 -3.1774 -3.1774 -2.9687 -2.9687 -2.8802 -2.8802 -2.3106 -2.3106 -2.1298 -2.1298 -1.8366 -1.8366 -1.7662 -1.7662 -1.6549 -1.6549 -1.5530 -1.5530 -1.2552 -1.2552 -1.0529 -1.0529 -0.8079 -0.8079 -0.6469 -0.6469 -0.5036 -0.5036 -0.3952 -0.3952 -0.2915 -0.2915 -0.1531 -0.1531 -0.0684 -0.0684 -0.0016 -0.0016 0.0178 0.0178 0.1307 0.1307 0.2490 0.2490 0.5027 0.5027 0.6291 0.6291 0.7329 0.7329 0.9436 0.9436 0.9781 0.9781 1.7447 1.7447 2.0581 2.0581 2.1611 2.1611 2.4275 2.4275 2.4340 2.4340 2.5235 2.5235 4.5610 4.5610 4.8223 4.8223 5.2891 5.2891 5.3363 5.3363 5.9958 5.9958 6.4780 6.4780 6.6644 6.6644 6.7552 6.7552 6.7968 6.7968 6.9242 6.9242 7.6938 7.6938 7.8497 7.8497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0411 0.4228 ( 16545 PWs) bands (ev): -15.8912 -15.8912 -15.8194 -15.8194 -14.6974 -14.6974 -14.6230 -14.6230 -13.9640 -13.9640 -13.9450 -13.9450 -13.7169 -13.7169 -13.6468 -13.6468 -13.2850 -13.2850 -13.2518 -13.2518 -11.8184 -11.8184 -11.6861 -11.6861 -10.8307 -10.8307 -10.7120 -10.7120 -9.0819 -9.0819 -8.9837 -8.9837 -8.8225 -8.8225 -8.7333 -8.7333 -6.3025 -6.3025 -6.2156 -6.2156 -5.8712 -5.8712 -5.7811 -5.7811 -4.6865 -4.6865 -4.5266 -4.5266 -3.7317 -3.7317 -3.3989 -3.3989 -3.3554 -3.3554 -3.2724 -3.2724 -3.2272 -3.2272 -3.1608 -3.1608 -2.9739 -2.9739 -2.8987 -2.8987 -2.3395 -2.3395 -2.2425 -2.2425 -1.7968 -1.7968 -1.6828 -1.6828 -1.6511 -1.6511 -1.6229 -1.6229 -1.2808 -1.2808 -1.0354 -1.0354 -0.8311 -0.8311 -0.6884 -0.6884 -0.5761 -0.5761 -0.4419 -0.4419 -0.3293 -0.3293 -0.2143 -0.2143 -0.1381 -0.1381 0.0094 0.0094 0.1456 0.1456 0.2313 0.2313 0.2935 0.2935 0.5238 0.5238 0.6190 0.6190 0.7203 0.7203 0.9125 0.9125 1.0075 1.0075 1.7511 1.7511 2.0549 2.0549 2.1540 2.1540 2.3117 2.3117 2.5037 2.5037 2.5498 2.5498 4.5306 4.5306 4.8704 4.8704 5.2537 5.2537 5.3526 5.3526 5.9569 5.9569 6.5912 6.5912 6.7019 6.7019 6.7986 6.7986 6.8213 6.8213 6.9335 6.9335 7.6836 7.6836 7.7640 7.7640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0411-0.2225 ( 16546 PWs) bands (ev): -15.8950 -15.8950 -15.8156 -15.8156 -14.6816 -14.6816 -14.6386 -14.6386 -13.9746 -13.9746 -13.9326 -13.9326 -13.7033 -13.7033 -13.6629 -13.6629 -13.3060 -13.3060 -13.2308 -13.2308 -11.8184 -11.8184 -11.6873 -11.6873 -10.8293 -10.8293 -10.7116 -10.7116 -9.0808 -9.0808 -8.9788 -8.9788 -8.8082 -8.8082 -8.7534 -8.7534 -6.3053 -6.3053 -6.2135 -6.2135 -5.8489 -5.8489 -5.8059 -5.8059 -4.7355 -4.7355 -4.4608 -4.4608 -3.7632 -3.7632 -3.3856 -3.3856 -3.3283 -3.3283 -3.2374 -3.2374 -3.2167 -3.2167 -3.1918 -3.1918 -2.9768 -2.9768 -2.9476 -2.9476 -2.3403 -2.3403 -2.2266 -2.2266 -1.8262 -1.8262 -1.6538 -1.6538 -1.6452 -1.6452 -1.4949 -1.4949 -1.3640 -1.3640 -1.1136 -1.1136 -0.8567 -0.8567 -0.6694 -0.6694 -0.5805 -0.5805 -0.3976 -0.3976 -0.3598 -0.3598 -0.2978 -0.2978 -0.1684 -0.1684 0.0905 0.0905 0.1468 0.1468 0.2468 0.2468 0.3387 0.3387 0.5253 0.5253 0.6238 0.6238 0.7245 0.7245 0.9337 0.9337 0.9877 0.9877 1.8235 1.8235 1.9549 1.9549 2.1282 2.1282 2.3205 2.3205 2.5125 2.5125 2.5832 2.5832 4.5273 4.5273 4.8616 4.8616 5.2804 5.2804 5.3457 5.3457 5.9139 5.9139 6.6078 6.6078 6.7048 6.7048 6.7690 6.7690 6.8349 6.8349 6.9255 6.9255 7.6581 7.6581 7.7050 7.7050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3612 0.2274 ( 16579 PWs) bands (ev): -15.8953 -15.8953 -15.8205 -15.8205 -14.6581 -14.6581 -14.6099 -14.6099 -14.0043 -14.0043 -13.9193 -13.9193 -13.7308 -13.7308 -13.6686 -13.6686 -13.3134 -13.3134 -13.2806 -13.2806 -11.7351 -11.7351 -11.6970 -11.6970 -10.7860 -10.7860 -10.7267 -10.7267 -9.1874 -9.1874 -8.9613 -8.9613 -8.7850 -8.7850 -8.7088 -8.7088 -6.2709 -6.2709 -6.2016 -6.2016 -5.9118 -5.9118 -5.7910 -5.7910 -4.7337 -4.7337 -4.6124 -4.6124 -3.7950 -3.7950 -3.3121 -3.3121 -3.2822 -3.2822 -3.2215 -3.2215 -3.1951 -3.1951 -3.1720 -3.1720 -2.9806 -2.9806 -2.8616 -2.8616 -2.3368 -2.3368 -2.1511 -2.1511 -2.1015 -2.1015 -1.8456 -1.8456 -1.7296 -1.7296 -1.5195 -1.5195 -1.1950 -1.1950 -1.1270 -1.1270 -0.7295 -0.7295 -0.5591 -0.5591 -0.4886 -0.4886 -0.4587 -0.4587 -0.2775 -0.2775 -0.1388 -0.1388 -0.0594 -0.0594 0.0038 0.0038 0.0591 0.0591 0.1341 0.1341 0.2493 0.2493 0.4713 0.4713 0.5193 0.5193 0.7709 0.7709 0.9786 0.9786 1.1203 1.1203 1.7872 1.7872 2.0412 2.0412 2.1750 2.1750 2.3808 2.3808 2.4616 2.4616 2.5949 2.5949 4.5183 4.5183 4.6504 4.6504 5.2536 5.2536 5.3478 5.3478 6.3778 6.3778 6.4421 6.4421 6.5237 6.5237 6.6245 6.6245 6.6898 6.6898 6.8108 6.8108 7.6663 7.6663 7.8404 7.8404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3612 0.5500 ( 16552 PWs) bands (ev): -15.8877 -15.8877 -15.8167 -15.8167 -14.6876 -14.6876 -14.6239 -14.6239 -13.9958 -13.9958 -13.9482 -13.9482 -13.7381 -13.7381 -13.6464 -13.6464 -13.2724 -13.2724 -13.2587 -13.2587 -11.7340 -11.7340 -11.6984 -11.6984 -10.8002 -10.8002 -10.7202 -10.7202 -9.1853 -9.1853 -8.9624 -8.9624 -8.8181 -8.8181 -8.7484 -8.7484 -6.2735 -6.2735 -6.2051 -6.2051 -5.9108 -5.9108 -5.7866 -5.7866 -4.6430 -4.6430 -4.5211 -4.5211 -3.7498 -3.7498 -3.3437 -3.3437 -3.2831 -3.2831 -3.2567 -3.2567 -3.2013 -3.2013 -3.1763 -3.1763 -2.9681 -2.9681 -2.8904 -2.8904 -2.3460 -2.3460 -2.2014 -2.2014 -2.0922 -2.0922 -1.8282 -1.8282 -1.6175 -1.6175 -1.5215 -1.5215 -1.3532 -1.3532 -1.1215 -1.1215 -0.7596 -0.7596 -0.5995 -0.5995 -0.5438 -0.5438 -0.3987 -0.3987 -0.3558 -0.3558 -0.1847 -0.1847 -0.1269 -0.1269 -0.0076 -0.0076 0.1872 0.1872 0.2494 0.2494 0.2802 0.2802 0.4556 0.4556 0.5600 0.5600 0.7163 0.7163 0.9803 0.9803 1.1120 1.1120 1.8137 1.8137 1.9925 1.9925 2.1790 2.1790 2.2367 2.2367 2.5180 2.5180 2.6421 2.6421 4.5529 4.5529 4.6368 4.6368 5.2564 5.2564 5.3573 5.3573 6.3457 6.3457 6.5115 6.5115 6.6094 6.6094 6.7197 6.7197 6.7406 6.7406 6.8085 6.8085 7.6343 7.6343 7.6440 7.6440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3612-0.0953 ( 16579 PWs) bands (ev): -15.8918 -15.8918 -15.8148 -15.8148 -14.6700 -14.6700 -14.6316 -14.6316 -13.9954 -13.9954 -13.9316 -13.9316 -13.7323 -13.7323 -13.6723 -13.6723 -13.2996 -13.2996 -13.2527 -13.2527 -11.7330 -11.7330 -11.6900 -11.6900 -10.7673 -10.7673 -10.7191 -10.7191 -9.1969 -9.1969 -8.9462 -8.9462 -8.8434 -8.8434 -8.7726 -8.7726 -6.2750 -6.2750 -6.2165 -6.2165 -5.8819 -5.8819 -5.7881 -5.7881 -4.5921 -4.5921 -4.4874 -4.4874 -3.8120 -3.8120 -3.4290 -3.4290 -3.3174 -3.3174 -3.2375 -3.2375 -3.1866 -3.1866 -3.1378 -3.1378 -2.9733 -2.9733 -2.9333 -2.9333 -2.3283 -2.3283 -2.1342 -2.1342 -2.0089 -2.0089 -1.8847 -1.8847 -1.6337 -1.6337 -1.5259 -1.5259 -1.3016 -1.3016 -1.1381 -1.1381 -0.7791 -0.7791 -0.6359 -0.6359 -0.5242 -0.5242 -0.4208 -0.4208 -0.3389 -0.3389 -0.2583 -0.2583 -0.1423 -0.1423 0.0589 0.0589 0.1181 0.1181 0.2800 0.2800 0.3016 0.3016 0.4625 0.4625 0.5375 0.5375 0.7732 0.7732 0.9973 0.9973 1.1200 1.1200 1.8308 1.8308 1.9803 1.9803 2.0861 2.0861 2.2673 2.2673 2.5532 2.5532 2.6030 2.6030 4.5205 4.5205 4.6758 4.6758 5.2128 5.2128 5.3957 5.3957 6.3693 6.3693 6.5294 6.5294 6.6069 6.6069 6.7452 6.7452 6.8006 6.8006 6.8558 6.8558 7.5949 7.5950 7.6928 7.6928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2789-0.0270 ( 16546 PWs) bands (ev): -15.8973 -15.8973 -15.8187 -15.8187 -14.6543 -14.6543 -14.6133 -14.6133 -13.9985 -13.9985 -13.9250 -13.9250 -13.7398 -13.7398 -13.6586 -13.6586 -13.3200 -13.3200 -13.2746 -13.2746 -11.7645 -11.7645 -11.6699 -11.6699 -10.8011 -10.8011 -10.7124 -10.7124 -9.1436 -9.1436 -9.0023 -9.0023 -8.7738 -8.7738 -8.7205 -8.7205 -6.2771 -6.2771 -6.1927 -6.1927 -5.8975 -5.8975 -5.8100 -5.8100 -4.7402 -4.7402 -4.6123 -4.6123 -3.7411 -3.7411 -3.3737 -3.3737 -3.2755 -3.2755 -3.2404 -3.2404 -3.1887 -3.1887 -3.1631 -3.1631 -2.9066 -2.9066 -2.8884 -2.8884 -2.5131 -2.5131 -2.1410 -2.1410 -2.0455 -2.0455 -1.8534 -1.8534 -1.5690 -1.5690 -1.4557 -1.4557 -1.3716 -1.3716 -1.0686 -1.0686 -0.8000 -0.8000 -0.5582 -0.5582 -0.5007 -0.5007 -0.3737 -0.3737 -0.2630 -0.2630 -0.1067 -0.1067 -0.0606 -0.0606 -0.0043 -0.0043 0.0181 0.0181 0.1225 0.1225 0.3200 0.3200 0.4932 0.4932 0.5433 0.5433 0.7020 0.7020 0.9398 0.9398 1.0631 1.0631 1.8086 1.8086 1.9816 1.9816 2.2104 2.2104 2.3745 2.3745 2.4435 2.4435 2.6378 2.6378 4.5845 4.5845 4.8062 4.8062 5.1831 5.1831 5.3080 5.3080 6.0281 6.0281 6.4714 6.4714 6.5376 6.5376 6.6673 6.6673 6.7573 6.7573 6.8387 6.8387 7.7567 7.7567 7.8248 7.8248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2789 0.2956 ( 16554 PWs) bands (ev): -15.8899 -15.8899 -15.8167 -15.8167 -14.6830 -14.6830 -14.6188 -14.6188 -13.9914 -13.9914 -13.9325 -13.9325 -13.7560 -13.7560 -13.6485 -13.6485 -13.2900 -13.2900 -13.2640 -13.2640 -11.7618 -11.7618 -11.6624 -11.6624 -10.7740 -10.7740 -10.7157 -10.7157 -9.1547 -9.1547 -8.9884 -8.9884 -8.8456 -8.8456 -8.7679 -8.7679 -6.2809 -6.2809 -6.2110 -6.2110 -5.8528 -5.8528 -5.8126 -5.8126 -4.5766 -4.5766 -4.5177 -4.5177 -3.7464 -3.7464 -3.4303 -3.4303 -3.4005 -3.4005 -3.2456 -3.2456 -3.2188 -3.2188 -3.1109 -3.1109 -2.9299 -2.9299 -2.8760 -2.8760 -2.5286 -2.5286 -2.1285 -2.1285 -1.9743 -1.9743 -1.8608 -1.8608 -1.5340 -1.5340 -1.4605 -1.4605 -1.4293 -1.4293 -1.0382 -1.0382 -0.8186 -0.8186 -0.6225 -0.6225 -0.5095 -0.5095 -0.4455 -0.4455 -0.2794 -0.2794 -0.1965 -0.1965 -0.1602 -0.1602 0.0672 0.0672 0.1235 0.1235 0.2381 0.2381 0.2916 0.2916 0.4658 0.4658 0.5304 0.5304 0.7179 0.7179 0.9510 0.9510 1.0839 1.0839 1.7999 1.7999 1.9797 1.9797 2.1639 2.1639 2.2398 2.2398 2.5345 2.5345 2.6188 2.6188 4.5831 4.5831 4.8084 4.8084 5.2606 5.2606 5.2839 5.2839 6.0521 6.0521 6.5245 6.5245 6.6826 6.6826 6.7829 6.7829 6.8291 6.8291 6.9042 6.9042 7.7016 7.7016 7.7772 7.7772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2789-0.3497 ( 16572 PWs) bands (ev): -15.8899 -15.8899 -15.8145 -15.8145 -14.6796 -14.6796 -14.6322 -14.6322 -14.0198 -14.0198 -13.9227 -13.9227 -13.7192 -13.7192 -13.6650 -13.6650 -13.2841 -13.2841 -13.2477 -13.2477 -11.7662 -11.7662 -11.6691 -11.6691 -10.8045 -10.8045 -10.7149 -10.7149 -9.1558 -9.1558 -8.9962 -8.9962 -8.7946 -8.7946 -8.7673 -8.7673 -6.2765 -6.2765 -6.2006 -6.2006 -5.8753 -5.8753 -5.8269 -5.8269 -4.6931 -4.6931 -4.4480 -4.4480 -3.7099 -3.7099 -3.3362 -3.3362 -3.3169 -3.3169 -3.2913 -3.2913 -3.2062 -3.2062 -3.1687 -3.1687 -2.9543 -2.9543 -2.9133 -2.9133 -2.5101 -2.5101 -2.1855 -2.1855 -1.9805 -1.9805 -1.7414 -1.7414 -1.6103 -1.6103 -1.5151 -1.5151 -1.3631 -1.3631 -1.1075 -1.1075 -0.7891 -0.7891 -0.6389 -0.6389 -0.5419 -0.5419 -0.4207 -0.4207 -0.3251 -0.3251 -0.2840 -0.2840 -0.1515 -0.1515 0.0976 0.0976 0.2076 0.2076 0.2464 0.2464 0.3155 0.3155 0.5028 0.5028 0.5352 0.5352 0.7224 0.7224 0.9398 0.9398 1.0902 1.0902 1.8090 1.8090 1.9556 1.9556 2.1851 2.1851 2.2414 2.2414 2.5651 2.5651 2.6079 2.6079 4.5681 4.5681 4.8108 4.8108 5.1819 5.1819 5.3212 5.3212 6.0199 6.0199 6.5265 6.5265 6.6892 6.6892 6.7100 6.7100 6.8044 6.8044 6.8492 6.8492 7.7916 7.7917 7.8096 7.8096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.4068 ev ! total energy = -501.65025966 Ry Harris-Foulkes estimate = -501.65025966 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.12488306 Ry hartree contribution = 141.36847265 Ry xc contribution = -153.77673555 Ry ewald contribution = -301.11711371 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file C4S3Cl4.save init_run : 12.46s CPU 8.06s WALL ( 1 calls) electrons : 312.91s CPU 218.78s WALL ( 1 calls) Called by init_run: wfcinit : 9.33s CPU 5.68s WALL ( 1 calls) potinit : 0.46s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 235.64s CPU 176.71s WALL ( 12 calls) sum_band : 63.28s CPU 33.72s WALL ( 12 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.44s CPU 0.23s WALL ( 13 calls) newd : 13.49s CPU 8.08s WALL ( 13 calls) mix_rho : 0.38s CPU 0.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.03s CPU 1.04s WALL ( 350 calls) cegterg : 211.40s CPU 164.23s WALL ( 168 calls) Called by sum_band: sum_band:bec : 10.04s CPU 5.06s WALL ( 168 calls) addusdens : 7.80s CPU 5.10s WALL ( 12 calls) Called by *egterg: h_psi : 141.15s CPU 94.89s WALL ( 695 calls) s_psi : 20.27s CPU 18.11s WALL ( 695 calls) g_psi : 0.25s CPU 0.27s WALL ( 513 calls) cdiaghg : 27.07s CPU 27.46s WALL ( 681 calls) cegterg:over : 9.33s CPU 9.26s WALL ( 513 calls) cegterg:upda : 7.54s CPU 7.58s WALL ( 513 calls) cegterg:last : 2.80s CPU 2.80s WALL ( 168 calls) cdiaghg:chol : 1.62s CPU 1.71s WALL ( 681 calls) cdiaghg:inve : 1.36s CPU 1.34s WALL ( 681 calls) cdiaghg:para : 2.29s CPU 2.38s WALL ( 1362 calls) Called by h_psi: h_psi:vloc : 92.61s CPU 57.90s WALL ( 695 calls) h_psi:vnl : 47.49s CPU 36.17s WALL ( 695 calls) add_vuspsi : 23.34s CPU 18.31s WALL ( 695 calls) General routines calbec : 40.36s CPU 26.08s WALL ( 863 calls) fft : 1.95s CPU 1.06s WALL ( 387 calls) ffts : 0.18s CPU 0.08s WALL ( 100 calls) fftw : 105.46s CPU 62.88s WALL ( 333428 calls) interpolate : 0.38s CPU 0.21s WALL ( 100 calls) Parallel routines fft_scatter : 47.47s CPU 31.49s WALL ( 333915 calls) PWSCF : 5m32.54s CPU 3m56.56s WALL This run was terminated on: 18:54:54 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=