Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:37:44 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 169 169 44 12707 12707 1719 Max 170 170 45 12710 12710 1725 Sum 6097 6097 1609 457485 457485 61987 bravais-lattice index = 14 lattice parameter (alat) = 14.5099 a.u. unit-cell volume = 4732.1472 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.509883 celldm(2)= 1.153341 celldm(3)= 1.390516 celldm(4)= 0.190586 celldm(5)= 0.084530 celldm(6)= 0.170467 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.196607 1.136460 0.000000 ) a(3) = ( 0.117540 0.248615 1.363052 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.173000 -0.054679 ) b(2) = ( 0.000000 0.879925 -0.160495 ) b(3) = ( 0.000000 0.000000 0.733648 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 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 0.2445493), wk = 0.0740741 k( 3) = ( 0.0000000 0.2933084 -0.0534983), wk = 0.0740741 k( 4) = ( 0.0000000 0.2933084 0.1910510), wk = 0.0740741 k( 5) = ( 0.0000000 0.2933084 -0.2980476), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0576665 -0.0182263), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0576665 0.2263230), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0576665 -0.2627756), wk = 0.0740741 k( 9) = ( 0.3333333 0.2356419 -0.0717246), wk = 0.0740741 k( 10) = ( 0.3333333 0.2356419 0.1728247), wk = 0.0740741 k( 11) = ( 0.3333333 0.2356419 -0.3162739), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3509750 0.0352721), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3509750 0.2798214), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3509750 -0.2092772), 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: 457485 G-vectors FFT dimensions: ( 90, 96, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.73 Mb ( 3254, 196) NL pseudopotentials 24.13 Mb ( 1627, 972) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.10 Mb ( 12708) G-vector shells 0.10 Mb ( 12631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 38.93 Mb ( 3254, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 5.81 Mb ( 972, 2, 196) Arrays for rho mixing 4.22 Mb ( 34560, 8) Initial potential from superposition of free atoms starting charge 163.69202, renormalised to 164.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 30.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 118.9 secs total energy = -769.54802969 Ry Harris-Foulkes estimate = -771.49498970 Ry estimated scf accuracy < 2.51109647 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 5.2 total cpu time spent up to now is 221.3 secs total energy = -767.27733656 Ry Harris-Foulkes estimate = -777.10943843 Ry estimated scf accuracy < 54.24785826 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 4.8 total cpu time spent up to now is 310.3 secs total energy = -768.40441367 Ry Harris-Foulkes estimate = -771.88419485 Ry estimated scf accuracy < 39.27061345 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.7 total cpu time spent up to now is 390.6 secs total energy = -770.68835056 Ry Harris-Foulkes estimate = -773.84178526 Ry estimated scf accuracy < 59.41490938 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.3 total cpu time spent up to now is 471.2 secs total energy = -771.08006085 Ry Harris-Foulkes estimate = -771.45312434 Ry estimated scf accuracy < 16.53853314 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 534.6 secs total energy = -770.92973210 Ry Harris-Foulkes estimate = -771.16847339 Ry estimated scf accuracy < 10.79513302 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 598.1 secs total energy = -770.94482316 Ry Harris-Foulkes estimate = -771.00523861 Ry estimated scf accuracy < 1.75774749 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 661.7 secs total energy = -770.96602956 Ry Harris-Foulkes estimate = -770.97195419 Ry estimated scf accuracy < 0.06607039 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.4 total cpu time spent up to now is 738.6 secs total energy = -770.96611671 Ry Harris-Foulkes estimate = -770.97703886 Ry estimated scf accuracy < 0.39460598 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 802.0 secs total energy = -770.96832514 Ry Harris-Foulkes estimate = -770.97151448 Ry estimated scf accuracy < 0.05126727 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 865.0 secs total energy = -770.96974894 Ry Harris-Foulkes estimate = -770.97035544 Ry estimated scf accuracy < 0.00188852 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 10.2 total cpu time spent up to now is 964.3 secs total energy = -770.96983601 Ry Harris-Foulkes estimate = -770.97031341 Ry estimated scf accuracy < 0.01135777 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.3 total cpu time spent up to now is 1028.9 secs total energy = -770.97007051 Ry Harris-Foulkes estimate = -770.97013279 Ry estimated scf accuracy < 0.00053041 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1092.7 secs total energy = -770.97010034 Ry Harris-Foulkes estimate = -770.97010405 Ry estimated scf accuracy < 0.00001620 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1180.0 secs total energy = -770.97010537 Ry Harris-Foulkes estimate = -770.97010746 Ry estimated scf accuracy < 0.00000920 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1248.1 secs total energy = -770.97010616 Ry Harris-Foulkes estimate = -770.97010718 Ry estimated scf accuracy < 0.00000686 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1312.5 secs total energy = -770.97010668 Ry Harris-Foulkes estimate = -770.97010680 Ry estimated scf accuracy < 0.00000092 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1377.8 secs total energy = -770.97010675 Ry Harris-Foulkes estimate = -770.97010680 Ry estimated scf accuracy < 0.00000046 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1441.2 secs total energy = -770.97010678 Ry Harris-Foulkes estimate = -770.97010680 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.6 total cpu time spent up to now is 1507.9 secs total energy = -770.97010680 Ry Harris-Foulkes estimate = -770.97010680 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1615.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 57161 PWs) bands (ev): -15.1750 -15.1750 -15.0244 -15.0244 -14.8434 -14.8434 -14.8099 -14.8099 -14.8041 -14.8041 -14.7837 -14.7837 -14.7334 -14.7334 -14.7308 -14.7308 -7.2077 -7.2077 -6.9539 -6.9539 -6.7403 -6.7403 -6.6322 -6.6322 -6.6235 -6.6235 -6.5552 -6.5552 -6.2523 -6.2523 -6.2089 -6.2089 -6.0373 -6.0373 -5.9784 -5.9784 -4.0931 -4.0931 -3.8589 -3.8589 -3.7356 -3.7356 -3.6429 -3.6429 -3.6229 -3.6229 -3.5614 -3.5614 -3.5205 -3.5205 -3.4229 -3.4229 -2.8462 -2.8462 -2.6154 -2.6154 -2.5816 -2.5816 -2.3802 -2.3802 -2.3625 -2.3625 -2.2775 -2.2775 -2.2587 -2.2587 -2.2007 -2.2007 -2.1276 -2.1276 -2.1018 -2.1018 -2.0588 -2.0588 -2.0080 -2.0080 -2.0014 -2.0014 -1.9627 -1.9627 -1.9087 -1.9087 -1.8881 -1.8881 1.0012 1.0012 1.4679 1.4679 1.5560 1.5560 1.5938 1.5938 2.2266 2.2266 2.2790 2.2790 2.3274 2.3274 2.3660 2.3660 2.4341 2.4341 2.4785 2.4785 2.5330 2.5330 2.6112 2.6112 2.6686 2.6686 2.7317 2.7317 2.7719 2.7719 2.8019 2.8019 2.8059 2.8059 2.8451 2.8451 2.8987 2.8987 2.9799 2.9799 3.1455 3.1455 3.1670 3.1670 3.2467 3.2467 3.2911 3.2911 3.5985 3.5985 3.6140 3.6140 3.7475 3.7475 4.1131 4.1131 4.2317 4.2317 4.4029 4.4029 4.5197 4.5197 4.7642 4.7642 4.7690 4.7690 5.1330 5.1330 5.4896 5.4896 5.5595 5.5595 5.6579 5.6579 5.6697 5.6697 5.7072 5.7072 5.7475 5.7475 5.7650 5.7650 5.9117 5.9117 6.1697 6.1697 6.2131 6.2131 6.2904 6.2904 6.4642 6.4642 6.5920 6.5920 6.6051 6.6051 6.7914 6.7914 6.8065 6.8065 8.2026 8.2026 8.9615 8.9615 9.0533 9.0533 9.1133 9.1133 9.2662 9.2662 9.3483 9.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9991 0.9991 0.9866 0.9866 0.7920 0.7920 0.5133 0.5133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2445 ( 57139 PWs) bands (ev): -15.1743 -15.1743 -15.0250 -15.0250 -14.8432 -14.8432 -14.8184 -14.8184 -14.7956 -14.7956 -14.7834 -14.7834 -14.7347 -14.7347 -14.7300 -14.7300 -7.2192 -7.2192 -6.9381 -6.9381 -6.7482 -6.7482 -6.6329 -6.6329 -6.6157 -6.6157 -6.5629 -6.5629 -6.2371 -6.2371 -6.2083 -6.2083 -6.0317 -6.0317 -5.9845 -5.9845 -4.0988 -4.0988 -3.8776 -3.8776 -3.7189 -3.7189 -3.6784 -3.6784 -3.6450 -3.6450 -3.5544 -3.5544 -3.4877 -3.4877 -3.4326 -3.4326 -2.8518 -2.8518 -2.6496 -2.6496 -2.5674 -2.5674 -2.4070 -2.4070 -2.3216 -2.3216 -2.2912 -2.2912 -2.2394 -2.2394 -2.1957 -2.1957 -2.1431 -2.1431 -2.1021 -2.1021 -2.0477 -2.0477 -2.0072 -2.0072 -1.9895 -1.9895 -1.9570 -1.9570 -1.9065 -1.9065 -1.8775 -1.8775 1.0447 1.0447 1.5086 1.5086 1.5889 1.5889 1.6213 1.6213 2.1950 2.1950 2.2453 2.2453 2.3444 2.3444 2.3739 2.3739 2.3925 2.3925 2.4974 2.4974 2.5341 2.5341 2.6187 2.6187 2.6424 2.6424 2.6975 2.6975 2.7449 2.7449 2.7928 2.7928 2.8157 2.8157 2.8767 2.8767 2.9157 2.9157 3.0058 3.0058 3.1084 3.1084 3.1668 3.1668 3.2043 3.2043 3.2374 3.2374 3.5490 3.5490 3.6587 3.6587 3.8854 3.8854 4.1186 4.1186 4.1846 4.1846 4.3080 4.3080 4.5254 4.5254 4.7510 4.7510 4.7713 4.7713 5.1831 5.1831 5.4402 5.4402 5.5975 5.5975 5.6255 5.6255 5.6682 5.6682 5.6968 5.6968 5.7313 5.7313 5.7890 5.7890 5.9190 5.9190 6.1034 6.1034 6.2243 6.2243 6.2381 6.2381 6.4754 6.4754 6.5361 6.5361 6.6218 6.6218 6.7036 6.7036 6.7759 6.7759 8.5939 8.5939 9.0181 9.0181 9.0513 9.0513 9.1238 9.1238 9.2255 9.2255 9.3204 9.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9937 0.9937 0.9262 0.9262 0.1532 0.1532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2933-0.0535 ( 57160 PWs) bands (ev): -15.1690 -15.1690 -15.0337 -15.0337 -14.8395 -14.8395 -14.8133 -14.8133 -14.8013 -14.8013 -14.7834 -14.7834 -14.7334 -14.7334 -14.7312 -14.7312 -7.2075 -7.2075 -7.0092 -7.0092 -6.7008 -6.7008 -6.6293 -6.6293 -6.6271 -6.6271 -6.5506 -6.5506 -6.2254 -6.2254 -6.1989 -6.1989 -6.0386 -6.0386 -5.9738 -5.9738 -4.1152 -4.1152 -3.8862 -3.8862 -3.7017 -3.7017 -3.6642 -3.6642 -3.6259 -3.6259 -3.5822 -3.5822 -3.4957 -3.4957 -3.4402 -3.4402 -2.8339 -2.8339 -2.6382 -2.6382 -2.5894 -2.5894 -2.4230 -2.4230 -2.3277 -2.3277 -2.2857 -2.2857 -2.2358 -2.2358 -2.1862 -2.1862 -2.1324 -2.1324 -2.0857 -2.0857 -2.0617 -2.0617 -2.0212 -2.0212 -1.9882 -1.9882 -1.9602 -1.9602 -1.9263 -1.9263 -1.8730 -1.8730 1.1273 1.1273 1.3664 1.3664 1.5485 1.5485 1.6695 1.6695 2.1661 2.1661 2.2914 2.2914 2.3209 2.3209 2.3724 2.3724 2.4747 2.4747 2.5103 2.5103 2.5378 2.5378 2.5831 2.5831 2.6400 2.6400 2.6823 2.6823 2.7366 2.7366 2.8004 2.8004 2.8211 2.8211 2.8794 2.8794 2.9450 2.9450 2.9879 2.9879 3.0469 3.0469 3.1944 3.1944 3.2447 3.2447 3.3786 3.3786 3.5455 3.5455 3.6648 3.6648 3.7675 3.7675 4.1094 4.1094 4.1694 4.1694 4.2637 4.2637 4.5584 4.5584 4.6956 4.6956 4.7828 4.7828 5.1494 5.1494 5.5214 5.5214 5.5821 5.5821 5.6107 5.6107 5.6663 5.6663 5.7326 5.7326 5.7797 5.7797 5.7929 5.7929 5.8560 5.8560 6.1676 6.1676 6.1828 6.1828 6.2115 6.2115 6.4569 6.4569 6.5688 6.5688 6.6092 6.6092 6.7451 6.7451 6.7771 6.7771 8.6934 8.6934 8.8411 8.8411 8.9863 8.9863 9.0581 9.0581 9.2813 9.2814 9.3169 9.3170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9192 0.9192 0.2641 0.2641 0.1196 0.1196 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2933 0.1911 ( 57217 PWs) bands (ev): -15.1686 -15.1686 -15.0334 -15.0334 -14.8428 -14.8428 -14.8160 -14.8160 -14.7970 -14.7970 -14.7821 -14.7821 -14.7348 -14.7348 -14.7301 -14.7301 -7.2202 -7.2202 -6.9983 -6.9983 -6.7032 -6.7032 -6.6392 -6.6392 -6.6148 -6.6148 -6.5483 -6.5483 -6.2121 -6.2121 -6.1994 -6.1994 -6.0331 -6.0331 -5.9809 -5.9809 -4.1203 -4.1203 -3.8967 -3.8967 -3.7485 -3.7485 -3.6834 -3.6834 -3.5915 -3.5915 -3.5638 -3.5638 -3.4854 -3.4854 -3.4560 -3.4560 -2.8432 -2.8432 -2.6685 -2.6685 -2.5876 -2.5876 -2.4374 -2.4374 -2.3237 -2.3237 -2.2675 -2.2675 -2.2074 -2.2074 -2.1675 -2.1675 -2.1309 -2.1309 -2.0920 -2.0920 -2.0531 -2.0531 -2.0125 -2.0125 -1.9977 -1.9977 -1.9844 -1.9844 -1.9037 -1.9037 -1.8677 -1.8677 1.1534 1.1534 1.4172 1.4172 1.5988 1.5988 1.7242 1.7242 2.1206 2.1206 2.2290 2.2290 2.3209 2.3209 2.3532 2.3532 2.4402 2.4402 2.5215 2.5215 2.5369 2.5369 2.5759 2.5759 2.6397 2.6397 2.6876 2.6876 2.7095 2.7095 2.7915 2.7915 2.7990 2.7990 2.9003 2.9003 2.9512 2.9512 3.0413 3.0413 3.0706 3.0706 3.1782 3.1782 3.2272 3.2272 3.3517 3.3517 3.4929 3.4929 3.6845 3.6845 3.8539 3.8539 4.1004 4.1004 4.1378 4.1378 4.1957 4.1957 4.5583 4.5583 4.7061 4.7061 4.7746 4.7746 5.1968 5.1968 5.4767 5.4767 5.5574 5.5574 5.6322 5.6322 5.6701 5.6701 5.7344 5.7344 5.7570 5.7570 5.7750 5.7750 5.8425 5.8425 6.1207 6.1207 6.1895 6.1895 6.2025 6.2025 6.4335 6.4335 6.5022 6.5022 6.5966 6.5966 6.7267 6.7267 6.7606 6.7606 8.7670 8.7670 8.8639 8.8639 8.8875 8.8875 9.0416 9.0416 9.2290 9.2290 9.4064 9.4064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.9088 0.9088 0.6552 0.6552 0.3350 0.3350 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2933-0.2980 ( 57213 PWs) bands (ev): -15.1685 -15.1685 -15.0338 -15.0338 -14.8417 -14.8417 -14.8169 -14.8169 -14.7963 -14.7963 -14.7825 -14.7825 -14.7347 -14.7347 -14.7302 -14.7302 -7.2190 -7.2190 -7.0014 -7.0014 -6.6967 -6.6967 -6.6346 -6.6346 -6.6233 -6.6233 -6.5480 -6.5480 -6.2242 -6.2242 -6.1891 -6.1891 -6.0341 -6.0341 -5.9794 -5.9794 -4.1209 -4.1209 -3.8970 -3.8970 -3.7349 -3.7349 -3.6870 -3.6870 -3.6166 -3.6166 -3.5429 -3.5429 -3.5006 -3.5006 -3.4457 -3.4457 -2.8404 -2.8404 -2.6652 -2.6652 -2.5863 -2.5863 -2.4382 -2.4382 -2.3056 -2.3056 -2.2802 -2.2802 -2.2279 -2.2279 -2.1715 -2.1715 -2.1366 -2.1366 -2.0868 -2.0868 -2.0523 -2.0523 -2.0293 -2.0293 -1.9905 -1.9905 -1.9545 -1.9545 -1.9031 -1.9031 -1.8754 -1.8754 1.1442 1.1442 1.4311 1.4311 1.5962 1.5962 1.7231 1.7231 2.1354 2.1354 2.2382 2.2382 2.2970 2.2970 2.3414 2.3414 2.4594 2.4594 2.5131 2.5131 2.5305 2.5305 2.5848 2.5848 2.6343 2.6343 2.6780 2.6780 2.7325 2.7325 2.7829 2.7829 2.8042 2.8042 2.8863 2.8863 2.9665 2.9665 3.0225 3.0225 3.0484 3.0484 3.1726 3.1726 3.2441 3.2441 3.3741 3.3741 3.4885 3.4885 3.6792 3.6792 3.8548 3.8548 4.1045 4.1045 4.1310 4.1310 4.2072 4.2072 4.5559 4.5559 4.7112 4.7112 4.7700 4.7700 5.1800 5.1800 5.4950 5.4950 5.5623 5.5623 5.6312 5.6312 5.6801 5.6801 5.7205 5.7205 5.7430 5.7430 5.7906 5.7906 5.8526 5.8526 6.1184 6.1184 6.1877 6.1877 6.2322 6.2322 6.4294 6.4294 6.4664 6.4664 6.5834 6.5834 6.7379 6.7379 6.7734 6.7734 8.7758 8.7758 8.8196 8.8196 9.0320 9.0320 9.1287 9.1287 9.2268 9.2268 9.4223 9.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9982 0.9982 0.9652 0.9652 0.8417 0.8417 0.1383 0.1383 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0577-0.0182 ( 57193 PWs) bands (ev): -15.1704 -15.1704 -15.0241 -15.0241 -14.8400 -14.8400 -14.8189 -14.8189 -14.7985 -14.7985 -14.7844 -14.7844 -14.7354 -14.7354 -14.7333 -14.7333 -7.2255 -7.2255 -6.9483 -6.9483 -6.7362 -6.7362 -6.6429 -6.6429 -6.6218 -6.6218 -6.5641 -6.5641 -6.2533 -6.2533 -6.2060 -6.2060 -6.0284 -6.0284 -5.9754 -5.9754 -4.0955 -4.0955 -3.8741 -3.8741 -3.6976 -3.6976 -3.6339 -3.6339 -3.5931 -3.5931 -3.5532 -3.5532 -3.5303 -3.5303 -3.4676 -3.4676 -2.8558 -2.8558 -2.6223 -2.6223 -2.5297 -2.5297 -2.3685 -2.3685 -2.3283 -2.3283 -2.2844 -2.2844 -2.2501 -2.2501 -2.1898 -2.1898 -2.1390 -2.1390 -2.0887 -2.0887 -2.0648 -2.0648 -2.0169 -2.0169 -1.9915 -1.9915 -1.9697 -1.9697 -1.9196 -1.9196 -1.8896 -1.8896 1.0528 1.0528 1.4819 1.4819 1.5556 1.5556 1.6138 1.6138 2.1991 2.1991 2.2186 2.2186 2.2823 2.2823 2.3867 2.3867 2.4210 2.4210 2.4611 2.4611 2.5502 2.5502 2.5686 2.5686 2.6592 2.6592 2.6885 2.6885 2.7224 2.7224 2.7850 2.7850 2.8407 2.8407 2.8560 2.8560 2.9215 2.9215 2.9784 2.9784 3.0717 3.0717 3.1961 3.1961 3.2141 3.2141 3.2317 3.2317 3.5690 3.5690 3.7296 3.7296 3.8585 3.8585 4.1400 4.1400 4.1921 4.1921 4.2726 4.2726 4.5335 4.5335 4.7555 4.7555 4.7597 4.7597 5.1922 5.1922 5.4394 5.4394 5.5743 5.5743 5.6459 5.6459 5.6618 5.6618 5.6870 5.6870 5.7472 5.7472 5.8025 5.8025 5.8949 5.8949 6.1283 6.1283 6.1444 6.1444 6.2361 6.2361 6.4265 6.4265 6.4719 6.4719 6.6129 6.6129 6.7230 6.7230 6.7520 6.7520 8.7343 8.7343 8.8026 8.8026 8.9495 8.9495 8.9887 8.9887 9.2266 9.2266 9.3372 9.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9969 0.9969 0.7956 0.7956 0.0627 0.0627 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0577 0.2263 ( 57154 PWs) bands (ev): -15.1700 -15.1700 -15.0241 -15.0241 -14.8424 -14.8424 -14.8145 -14.8145 -14.8064 -14.8064 -14.7789 -14.7789 -14.7351 -14.7351 -14.7338 -14.7338 -7.2318 -7.2318 -6.9552 -6.9552 -6.7307 -6.7307 -6.6307 -6.6307 -6.6250 -6.6250 -6.5588 -6.5588 -6.2413 -6.2413 -6.2142 -6.2142 -6.0200 -6.0200 -5.9832 -5.9832 -4.0999 -4.0999 -3.9015 -3.9015 -3.6916 -3.6916 -3.6454 -3.6454 -3.6070 -3.6070 -3.5476 -3.5476 -3.5200 -3.5200 -3.4724 -3.4724 -2.8426 -2.8426 -2.6425 -2.6425 -2.5345 -2.5345 -2.4418 -2.4418 -2.3244 -2.3244 -2.2432 -2.2432 -2.2035 -2.2035 -2.1649 -2.1649 -2.1455 -2.1455 -2.0869 -2.0869 -2.0576 -2.0576 -2.0323 -2.0323 -1.9866 -1.9866 -1.9529 -1.9529 -1.9231 -1.9231 -1.8971 -1.8971 1.0772 1.0772 1.5361 1.5361 1.6094 1.6094 1.6604 1.6604 2.1531 2.1531 2.1974 2.1974 2.2681 2.2681 2.3345 2.3345 2.4221 2.4221 2.4959 2.4959 2.5157 2.5157 2.5768 2.5768 2.6504 2.6504 2.6712 2.6712 2.7159 2.7159 2.7762 2.7762 2.8096 2.8096 2.8424 2.8424 2.9361 2.9361 2.9825 2.9825 3.1132 3.1132 3.1340 3.1340 3.2367 3.2367 3.2879 3.2879 3.5862 3.5862 3.7066 3.7066 3.7669 3.7669 4.1447 4.1447 4.1769 4.1769 4.3561 4.3561 4.5332 4.5332 4.7448 4.7448 4.7641 4.7641 5.1195 5.1195 5.4918 5.4918 5.5771 5.5771 5.6066 5.6066 5.6683 5.6683 5.6901 5.6901 5.7205 5.7205 5.7589 5.7589 5.9231 5.9231 5.9897 5.9897 6.2031 6.2031 6.2421 6.2421 6.4382 6.4382 6.4616 6.4616 6.5628 6.5628 6.6667 6.6667 6.7529 6.7529 8.6340 8.6340 8.9187 8.9187 9.0286 9.0286 9.1445 9.1445 9.1995 9.1995 9.2818 9.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9962 0.9962 0.9653 0.9653 0.6220 0.6220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0577-0.2628 ( 57176 PWs) bands (ev): -15.1699 -15.1699 -15.0244 -15.0244 -14.8406 -14.8406 -14.8204 -14.8204 -14.8005 -14.8005 -14.7803 -14.7803 -14.7359 -14.7359 -14.7331 -14.7331 -7.2344 -7.2344 -6.9435 -6.9435 -6.7363 -6.7363 -6.6460 -6.6460 -6.6131 -6.6131 -6.5642 -6.5642 -6.2415 -6.2415 -6.2094 -6.2094 -6.0208 -6.0208 -5.9809 -5.9809 -4.1009 -4.1009 -3.8987 -3.8987 -3.7043 -3.7043 -3.6510 -3.6510 -3.5934 -3.5934 -3.5462 -3.5462 -3.5121 -3.5121 -3.4771 -3.4771 -2.8549 -2.8549 -2.6438 -2.6438 -2.5321 -2.5321 -2.4266 -2.4266 -2.3116 -2.3116 -2.2559 -2.2559 -2.2239 -2.2239 -2.1686 -2.1686 -2.1270 -2.1270 -2.0896 -2.0896 -2.0521 -2.0521 -2.0306 -2.0306 -1.9851 -1.9851 -1.9632 -1.9632 -1.9280 -1.9280 -1.8885 -1.8885 1.0893 1.0893 1.5269 1.5269 1.6101 1.6101 1.6479 1.6479 2.1691 2.1691 2.1790 2.1790 2.2924 2.2924 2.3458 2.3458 2.3916 2.3916 2.4822 2.4822 2.5420 2.5420 2.5749 2.5749 2.6491 2.6491 2.6795 2.6795 2.7036 2.7036 2.7858 2.7858 2.8157 2.8157 2.8668 2.8668 2.9275 2.9275 3.0119 3.0119 3.0621 3.0621 3.1690 3.1690 3.1957 3.1957 3.2423 3.2423 3.5595 3.5595 3.7282 3.7282 3.8939 3.8939 4.1042 4.1042 4.1849 4.1849 4.2696 4.2696 4.5353 4.5353 4.7483 4.7483 4.7593 4.7593 5.1825 5.1825 5.4354 5.4354 5.5875 5.5875 5.6137 5.6137 5.6567 5.6567 5.6922 5.6922 5.7259 5.7259 5.7862 5.7862 5.8961 5.8961 6.0168 6.0168 6.1987 6.1987 6.2162 6.2162 6.4198 6.4198 6.5076 6.5076 6.5998 6.5998 6.6339 6.6339 6.7327 6.7327 8.5316 8.5316 8.9222 8.9222 9.0171 9.0171 9.1181 9.1181 9.2598 9.2598 9.3645 9.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9955 0.9955 0.9492 0.9492 0.1820 0.1820 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356-0.0717 ( 57184 PWs) bands (ev): -15.1652 -15.1652 -15.0330 -15.0330 -14.8365 -14.8365 -14.8170 -14.8170 -14.8012 -14.8012 -14.7795 -14.7795 -14.7376 -14.7376 -14.7350 -14.7350 -7.2108 -7.2108 -7.0108 -7.0108 -6.7106 -6.7106 -6.6381 -6.6381 -6.6227 -6.6227 -6.5483 -6.5483 -6.2676 -6.2676 -6.1792 -6.1792 -6.0592 -6.0592 -5.9480 -5.9480 -4.1094 -4.1094 -3.8197 -3.8197 -3.6864 -3.6864 -3.6368 -3.6368 -3.6169 -3.6169 -3.5627 -3.5627 -3.5305 -3.5305 -3.4625 -3.4625 -2.8355 -2.8355 -2.5978 -2.5978 -2.5394 -2.5394 -2.3655 -2.3655 -2.3398 -2.3398 -2.2484 -2.2484 -2.2332 -2.2332 -2.2018 -2.2018 -2.1591 -2.1591 -2.1267 -2.1267 -2.0948 -2.0948 -2.0362 -2.0362 -1.9905 -1.9905 -1.9636 -1.9636 -1.9314 -1.9314 -1.9012 -1.9012 1.1066 1.1066 1.3202 1.3202 1.5568 1.5568 1.5916 1.5916 2.1528 2.1528 2.2830 2.2830 2.3019 2.3019 2.3610 2.3610 2.4271 2.4271 2.5078 2.5078 2.5523 2.5523 2.5971 2.5971 2.6641 2.6641 2.7246 2.7246 2.7601 2.7601 2.7941 2.7941 2.8118 2.8118 2.8538 2.8538 2.9441 2.9441 2.9640 2.9640 3.0548 3.0548 3.2189 3.2189 3.2595 3.2595 3.3853 3.3853 3.4600 3.4600 3.7458 3.7458 3.7888 3.7888 4.1091 4.1091 4.2074 4.2074 4.2300 4.2300 4.5613 4.5613 4.7098 4.7098 4.7685 4.7685 5.1400 5.1400 5.5480 5.5480 5.6123 5.6123 5.6476 5.6476 5.6844 5.6844 5.7015 5.7015 5.7254 5.7254 5.7552 5.7552 5.8498 5.8498 6.1290 6.1290 6.1962 6.1962 6.2622 6.2622 6.4209 6.4209 6.5356 6.5356 6.5994 6.5994 6.7728 6.7728 6.7810 6.7810 8.7536 8.7536 8.7955 8.7955 8.9566 8.9566 9.1542 9.1542 9.2227 9.2227 9.2757 9.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9975 0.9975 0.9912 0.9912 0.9508 0.9508 0.6834 0.6834 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356 0.1728 ( 57161 PWs) bands (ev): -15.1651 -15.1651 -15.0322 -15.0322 -14.8385 -14.8385 -14.8199 -14.8199 -14.8008 -14.8008 -14.7763 -14.7763 -14.7363 -14.7363 -14.7362 -14.7362 -7.2176 -7.2176 -7.0169 -7.0169 -6.6958 -6.6958 -6.6338 -6.6338 -6.6244 -6.6244 -6.5540 -6.5540 -6.2364 -6.2364 -6.1990 -6.1990 -6.0498 -6.0498 -5.9551 -5.9551 -4.1183 -4.1183 -3.8519 -3.8519 -3.6824 -3.6824 -3.6525 -3.6525 -3.5959 -3.5959 -3.5823 -3.5823 -3.5109 -3.5109 -3.4700 -3.4700 -2.8321 -2.8321 -2.6174 -2.6174 -2.5648 -2.5648 -2.4065 -2.4065 -2.3019 -2.3019 -2.2389 -2.2389 -2.2188 -2.2188 -2.1956 -2.1956 -2.1545 -2.1545 -2.0990 -2.0990 -2.0789 -2.0789 -2.0357 -2.0357 -1.9899 -1.9899 -1.9547 -1.9547 -1.9381 -1.9381 -1.9095 -1.9095 1.1573 1.1573 1.3411 1.3411 1.5808 1.5808 1.6386 1.6386 2.1417 2.1417 2.2426 2.2426 2.2841 2.2841 2.3675 2.3675 2.3936 2.3936 2.5121 2.5121 2.5624 2.5624 2.5851 2.5851 2.6609 2.6609 2.7063 2.7063 2.7354 2.7354 2.7946 2.7946 2.8129 2.8129 2.8546 2.8546 2.9373 2.9373 2.9816 2.9816 3.0405 3.0405 3.2193 3.2193 3.2427 3.2427 3.4105 3.4105 3.5248 3.5248 3.7038 3.7038 3.7526 3.7526 4.1133 4.1133 4.1886 4.1886 4.2383 4.2383 4.5664 4.5664 4.6919 4.6919 4.7799 4.7799 5.1434 5.1434 5.5380 5.5380 5.5744 5.5744 5.6110 5.6110 5.6462 5.6462 5.7198 5.7198 5.7402 5.7402 5.7875 5.7875 5.8416 5.8416 6.1115 6.1115 6.1716 6.1716 6.2147 6.2147 6.4597 6.4597 6.4843 6.4843 6.5914 6.5914 6.7299 6.7299 6.7442 6.7442 8.6882 8.6882 8.9075 8.9075 8.9826 8.9826 9.0433 9.0433 9.1729 9.1729 9.2273 9.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9670 0.9670 0.8666 0.8666 0.1675 0.1675 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356-0.3163 ( 57164 PWs) bands (ev): -15.1648 -15.1648 -15.0328 -15.0328 -14.8397 -14.8397 -14.8152 -14.8152 -14.8032 -14.8032 -14.7766 -14.7766 -14.7377 -14.7377 -14.7350 -14.7350 -7.2207 -7.2207 -7.0082 -7.0082 -6.7090 -6.7090 -6.6299 -6.6299 -6.6232 -6.6232 -6.5483 -6.5483 -6.2490 -6.2490 -6.1919 -6.1919 -6.0501 -6.0501 -5.9534 -5.9534 -4.1145 -4.1145 -3.8597 -3.8597 -3.6805 -3.6805 -3.6549 -3.6549 -3.6074 -3.6074 -3.5584 -3.5584 -3.5133 -3.5133 -3.4736 -3.4736 -2.8314 -2.8314 -2.6092 -2.6092 -2.5738 -2.5738 -2.3993 -2.3993 -2.3048 -2.3048 -2.2545 -2.2545 -2.2200 -2.2200 -2.1718 -2.1718 -2.1425 -2.1425 -2.1013 -2.1013 -2.0803 -2.0803 -2.0511 -2.0511 -1.9948 -1.9948 -1.9672 -1.9672 -1.9337 -1.9337 -1.9032 -1.9032 1.1322 1.1322 1.3809 1.3809 1.5777 1.5777 1.6438 1.6438 2.1714 2.1714 2.2345 2.2345 2.2524 2.2524 2.3333 2.3333 2.4178 2.4178 2.4950 2.4950 2.5581 2.5581 2.5980 2.5980 2.6525 2.6525 2.7172 2.7172 2.7392 2.7392 2.7847 2.7847 2.8293 2.8293 2.8625 2.8625 2.9370 2.9370 3.0003 3.0003 3.0716 3.0716 3.1857 3.1857 3.2437 3.2437 3.3600 3.3600 3.4634 3.4634 3.7526 3.7526 3.8573 3.8573 4.0728 4.0728 4.1495 4.1495 4.2260 4.2260 4.5636 4.5636 4.7092 4.7092 4.7700 4.7700 5.1905 5.1905 5.4800 5.4800 5.5907 5.5907 5.6181 5.6181 5.6490 5.6490 5.7183 5.7183 5.7454 5.7454 5.7904 5.7904 5.8570 5.8570 6.0817 6.0817 6.1912 6.1912 6.2127 6.2127 6.4265 6.4265 6.5213 6.5213 6.5638 6.5638 6.7190 6.7190 6.7728 6.7728 8.6961 8.6961 8.7694 8.7694 8.9162 8.9162 9.0913 9.0913 9.2581 9.2581 9.3707 9.3707 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 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0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3510 0.0353 ( 57147 PWs) bands (ev): -15.1649 -15.1649 -15.0327 -15.0327 -14.8382 -14.8382 -14.8137 -14.8137 -14.8044 -14.8044 -14.7809 -14.7809 -14.7373 -14.7373 -14.7330 -14.7330 -7.2203 -7.2203 -7.0042 -7.0042 -6.7187 -6.7187 -6.6297 -6.6297 -6.6244 -6.6244 -6.5433 -6.5433 -6.2487 -6.2487 -6.1901 -6.1901 -6.0499 -6.0499 -5.9552 -5.9552 -4.1146 -4.1146 -3.8561 -3.8561 -3.7017 -3.7017 -3.6413 -3.6413 -3.5965 -3.5965 -3.5528 -3.5528 -3.5190 -3.5190 -3.4795 -3.4795 -2.8404 -2.8404 -2.6230 -2.6230 -2.5486 -2.5486 -2.3776 -2.3776 -2.3299 -2.3299 -2.2818 -2.2818 -2.2282 -2.2282 -2.1728 -2.1728 -2.1279 -2.1279 -2.0997 -2.0997 -2.0544 -2.0544 -2.0298 -2.0298 -2.0027 -2.0027 -1.9758 -1.9758 -1.9392 -1.9392 -1.9004 -1.9004 1.1360 1.1360 1.3495 1.3495 1.5711 1.5711 1.6394 1.6394 2.1412 2.1412 2.2286 2.2286 2.2897 2.2897 2.3804 2.3804 2.4393 2.4393 2.5098 2.5098 2.5569 2.5569 2.5720 2.5720 2.6432 2.6432 2.6943 2.6943 2.7273 2.7273 2.7960 2.7960 2.8247 2.8247 2.8655 2.8655 2.9494 2.9494 2.9784 2.9784 3.0874 3.0874 3.1827 3.1827 3.2432 3.2432 3.3567 3.3567 3.4539 3.4539 3.7580 3.7580 3.8469 3.8469 4.1088 4.1088 4.1628 4.1628 4.1921 4.1921 4.5658 4.5658 4.7066 4.7066 4.7676 4.7676 5.1735 5.1735 5.5074 5.5074 5.5964 5.5964 5.6255 5.6255 5.6576 5.6576 5.7070 5.7070 5.7578 5.7578 5.7847 5.7847 5.8469 5.8469 6.1039 6.1039 6.1768 6.1768 6.2141 6.2141 6.4294 6.4294 6.5052 6.5052 6.5954 6.5954 6.7484 6.7484 6.7543 6.7543 8.6760 8.6760 8.8697 8.8697 9.0257 9.0257 9.1037 9.1037 9.1443 9.1443 9.1916 9.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9868 0.9868 0.6417 0.6417 0.1989 0.1989 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3510 0.2798 ( 57175 PWs) bands (ev): -15.1647 -15.1647 -15.0323 -15.0323 -14.8380 -14.8380 -14.8203 -14.8203 -14.8019 -14.8019 -14.7779 -14.7779 -14.7359 -14.7359 -14.7343 -14.7343 -7.2259 -7.2259 -7.0130 -7.0130 -6.6973 -6.6973 -6.6346 -6.6346 -6.6194 -6.6194 -6.5497 -6.5497 -6.2230 -6.2230 -6.2038 -6.2038 -6.0468 -6.0468 -5.9586 -5.9586 -4.1233 -4.1233 -3.8816 -3.8816 -3.7128 -3.7128 -3.6406 -3.6406 -3.5882 -3.5882 -3.5596 -3.5596 -3.5145 -3.5145 -3.4796 -3.4796 -2.8376 -2.8376 -2.6292 -2.6292 -2.5815 -2.5815 -2.4253 -2.4253 -2.2974 -2.2974 -2.2537 -2.2537 -2.1961 -2.1961 -2.1639 -2.1639 -2.1222 -2.1222 -2.0965 -2.0965 -2.0661 -2.0661 -2.0384 -2.0384 -2.0026 -2.0026 -1.9501 -1.9501 -1.9400 -1.9400 -1.9025 -1.9025 1.1747 1.1747 1.3890 1.3890 1.5996 1.5996 1.6901 1.6901 2.1340 2.1340 2.1971 2.1971 2.2563 2.2563 2.3348 2.3348 2.4416 2.4416 2.5247 2.5247 2.5374 2.5374 2.5806 2.5806 2.6436 2.6436 2.6807 2.6807 2.7218 2.7218 2.7805 2.7805 2.8144 2.8144 2.8600 2.8600 2.9494 2.9494 2.9897 2.9897 3.0480 3.0480 3.1919 3.1919 3.2404 3.2404 3.4008 3.4008 3.5060 3.5060 3.7230 3.7230 3.7962 3.7962 4.0949 4.0949 4.1755 4.1755 4.2052 4.2052 4.5672 4.5672 4.6970 4.6970 4.7720 4.7720 5.1643 5.1643 5.5073 5.5073 5.5670 5.5670 5.6002 5.6002 5.6197 5.6197 5.7175 5.7175 5.7784 5.7784 5.8022 5.8022 5.8378 5.8378 6.0488 6.0488 6.1771 6.1771 6.2019 6.2019 6.4381 6.4381 6.5032 6.5032 6.5188 6.5188 6.6971 6.6971 6.7395 6.7395 8.5939 8.5939 8.8362 8.8362 9.0044 9.0044 9.1241 9.1241 9.2753 9.2753 9.3935 9.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9719 0.9719 0.2824 0.2824 0.0642 0.0642 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3510-0.2093 ( 57181 PWs) bands (ev): -15.1647 -15.1647 -15.0321 -15.0321 -14.8380 -14.8380 -14.8229 -14.8229 -14.7982 -14.7982 -14.7787 -14.7787 -14.7373 -14.7373 -14.7332 -14.7332 -7.2286 -7.2286 -7.0056 -7.0056 -6.7011 -6.7011 -6.6442 -6.6442 -6.6162 -6.6162 -6.5461 -6.5461 -6.2381 -6.2381 -6.1893 -6.1893 -6.0405 -6.0405 -5.9614 -5.9614 -4.1241 -4.1241 -3.8775 -3.8775 -3.7342 -3.7342 -3.6414 -3.6414 -3.5680 -3.5680 -3.5432 -3.5432 -3.5138 -3.5138 -3.4970 -3.4970 -2.8467 -2.8467 -2.6508 -2.6508 -2.5649 -2.5649 -2.4088 -2.4088 -2.2931 -2.2931 -2.2405 -2.2405 -2.1989 -2.1989 -2.1597 -2.1597 -2.1393 -2.1393 -2.1024 -2.1024 -2.0752 -2.0752 -2.0322 -2.0322 -2.0035 -2.0035 -1.9584 -1.9584 -1.9269 -1.9269 -1.9047 -1.9047 1.1785 1.1785 1.3811 1.3811 1.6146 1.6146 1.7014 1.7014 2.1069 2.1069 2.1944 2.1944 2.2793 2.2793 2.3217 2.3217 2.4164 2.4164 2.5383 2.5383 2.5473 2.5473 2.5807 2.5807 2.6381 2.6381 2.6720 2.6720 2.7233 2.7233 2.7883 2.7883 2.8104 2.8104 2.8733 2.8733 2.9477 2.9477 3.0171 3.0171 3.0459 3.0459 3.1873 3.1873 3.2436 3.2436 3.3775 3.3775 3.4917 3.4917 3.7071 3.7071 3.8355 3.8355 4.0896 4.0896 4.1472 4.1472 4.2109 4.2109 4.5621 4.5621 4.7118 4.7118 4.7606 4.7606 5.1554 5.1554 5.5102 5.5102 5.5866 5.5866 5.6198 5.6198 5.6603 5.6603 5.7051 5.7051 5.7392 5.7392 5.7678 5.7678 5.8113 5.8113 6.1164 6.1164 6.1782 6.1782 6.2378 6.2378 6.4320 6.4320 6.4497 6.4497 6.5332 6.5332 6.7094 6.7094 6.7379 6.7379 8.4582 8.4582 8.9440 8.9440 9.0438 9.0438 9.1013 9.1013 9.2472 9.2472 9.3845 9.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9885 0.9885 0.8752 0.8752 0.4610 0.4610 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7657 ev ! total energy = -770.97010680 Ry Harris-Foulkes estimate = -770.97010681 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.36303822 Ry hartree contribution = 174.96511657 Ry xc contribution = -224.13808702 Ry ewald contribution = -539.43201804 Ry smearing contrib. (-TS) = -0.00208010 Ry convergence has been achieved in 21 iterations Writing output data file Cs4Fe2S5.save init_run : 38.04s CPU 28.21s WALL ( 1 calls) electrons : 2179.49s CPU 1584.77s WALL ( 1 calls) Called by init_run: wfcinit : 33.00s CPU 24.11s WALL ( 1 calls) potinit : 0.66s CPU 0.63s WALL ( 1 calls) Called by electrons: c_bands : 1601.44s CPU 1269.88s WALL ( 21 calls) sum_band : 526.82s CPU 275.23s WALL ( 21 calls) v_of_rho : 1.56s CPU 0.82s WALL ( 22 calls) v_h : 0.09s CPU 0.05s WALL ( 22 calls) v_xc : 1.47s CPU 0.76s WALL ( 22 calls) newd : 49.50s CPU 38.74s WALL ( 22 calls) mix_rho : 1.53s CPU 0.79s WALL ( 21 calls) Called by c_bands: init_us_2 : 21.26s CPU 11.15s WALL ( 602 calls) cegterg : 1327.82s CPU 1080.96s WALL ( 294 calls) Called by sum_band: sum_band:bec : 17.96s CPU 9.62s WALL ( 294 calls) addusdens : 17.92s CPU 11.84s WALL ( 21 calls) Called by *egterg: h_psi : 956.54s CPU 693.65s WALL ( 1198 calls) s_psi : 125.12s CPU 125.12s WALL ( 1198 calls) g_psi : 2.58s CPU 2.66s WALL ( 890 calls) cdiaghg : 78.71s CPU 79.90s WALL ( 1184 calls) cegterg:over : 63.18s CPU 63.08s WALL ( 890 calls) cegterg:upda : 61.67s CPU 65.17s WALL ( 890 calls) cegterg:last : 23.44s CPU 23.40s WALL ( 294 calls) cdiaghg:chol : 5.10s CPU 5.31s WALL ( 1184 calls) cdiaghg:inve : 3.98s CPU 3.98s WALL ( 1184 calls) cdiaghg:para : 7.56s CPU 7.52s WALL ( 2368 calls) Called by h_psi: h_psi:vloc : 671.45s CPU 408.56s WALL ( 1198 calls) h_psi:vnl : 280.28s CPU 280.42s WALL ( 1198 calls) add_vuspsi : 144.19s CPU 144.34s WALL ( 1198 calls) General routines calbec : 297.89s CPU 221.50s WALL ( 1492 calls) fft : 3.43s CPU 1.83s WALL ( 414 calls) fftw : 914.58s CPU 518.46s WALL ( 669208 calls) Parallel routines fft_scatter : 188.01s CPU 142.13s WALL ( 669622 calls) PWSCF : 37m19.12s CPU 27m42.63s WALL This run was terminated on: 20: 5:26 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=