Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:50 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 78 18 5 43502 5006 785 Max 79 19 6 43551 5113 840 Sum 2839 673 199 1567281 181989 29181 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 5744.9636 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.012438 celldm(2)= 1.000000 celldm(3)= 12.896224 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 12.896224 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.077542 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 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 0.0258474), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.0258474), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.0258474), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.0258474), wk = 0.2222222 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 1567281 G-vectors FFT dimensions: ( 72, 72, 864) Smooth grid: 181989 G-vectors FFT dimensions: ( 32, 32, 405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.07 Mb ( 1328, 250) NL pseudopotentials 8.27 Mb ( 664, 816) Each V/rho on FFT grid 1.90 Mb ( 124416) Each G-vector array 0.33 Mb ( 43537) G-vector shells 0.16 Mb ( 20511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.26 Mb ( 1328, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 6.23 Mb ( 816, 2, 250) Arrays for rho mixing 15.19 Mb ( 124416, 8) Initial potential from superposition of free atoms starting charge 207.96782, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 6.0 total cpu time spent up to now is 101.9 secs total energy = -1337.91009892 Ry Harris-Foulkes estimate = -1338.05426158 Ry estimated scf accuracy < 0.27695491 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 142.9 secs total energy = -1337.95006346 Ry Harris-Foulkes estimate = -1338.02271836 Ry estimated scf accuracy < 0.11855083 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-05, avg # of iterations = 3.0 total cpu time spent up to now is 183.5 secs total energy = -1337.98314929 Ry Harris-Foulkes estimate = -1337.99251055 Ry estimated scf accuracy < 0.02026862 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 9.9 total cpu time spent up to now is 228.4 secs total energy = -1337.98761585 Ry Harris-Foulkes estimate = -1337.98863411 Ry estimated scf accuracy < 0.00236228 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 12.3 total cpu time spent up to now is 286.4 secs total energy = -1337.98788770 Ry Harris-Foulkes estimate = -1337.98846535 Ry estimated scf accuracy < 0.00149925 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 10.7 total cpu time spent up to now is 331.9 secs total energy = -1337.98819950 Ry Harris-Foulkes estimate = -1337.98830942 Ry estimated scf accuracy < 0.00038326 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 9.4 total cpu time spent up to now is 371.5 secs total energy = -1337.98824797 Ry Harris-Foulkes estimate = -1337.98825189 Ry estimated scf accuracy < 0.00000748 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 3.4 total cpu time spent up to now is 412.7 secs total energy = -1337.98825120 Ry Harris-Foulkes estimate = -1337.98825533 Ry estimated scf accuracy < 0.00001467 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 443.6 secs total energy = -1337.98825317 Ry Harris-Foulkes estimate = -1337.98825343 Ry estimated scf accuracy < 0.00000085 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 2.1 total cpu time spent up to now is 475.7 secs total energy = -1337.98825321 Ry Harris-Foulkes estimate = -1337.98825331 Ry estimated scf accuracy < 0.00000026 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 509.0 secs total energy = -1337.98825325 Ry Harris-Foulkes estimate = -1337.98825327 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 542.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9601 -7.9601 -7.9372 -7.9372 -7.9364 -7.9364 -7.8869 -7.8869 -7.8832 -7.8832 -7.8181 -7.8181 -7.8130 -7.8130 -7.7743 -7.7743 -7.4613 -7.4613 -7.4137 -7.4137 -7.4112 -7.4112 -7.3261 -7.3261 -7.3225 -7.3225 -7.2561 -7.2561 -7.2499 -7.2499 -7.2236 -7.2236 -3.7998 -3.7998 -3.7918 -3.7918 -3.7909 -3.7909 -3.7821 -3.7821 -3.7815 -3.7815 -3.7811 -3.7811 -3.7730 -3.7730 -3.7726 -3.7726 -3.7636 -3.7636 -3.7552 -3.7552 -3.7543 -3.7543 -3.7455 -3.7455 -3.7450 -3.7450 -3.7448 -3.7448 -3.7361 -3.7361 -3.7357 -3.7357 -3.1830 -3.1830 -3.1744 -3.1744 -3.1734 -3.1734 -3.1648 -3.1648 -3.1643 -3.1643 -3.1639 -3.1639 -3.1552 -3.1552 -3.1546 -3.1546 -3.0709 -3.0709 -3.0626 -3.0626 -3.0617 -3.0617 -3.0530 -3.0530 -3.0524 -3.0524 -3.0521 -3.0521 -3.0438 -3.0438 -3.0433 -3.0433 -3.0321 -3.0321 -3.0236 -3.0236 -3.0227 -3.0227 -3.0139 -3.0139 -3.0135 -3.0135 -3.0131 -3.0131 -3.0044 -3.0044 -3.0039 -3.0039 0.3418 0.3418 0.4200 0.4200 0.4231 0.4231 0.6394 0.6394 0.6427 0.6427 0.9347 0.9347 0.9387 0.9387 1.1109 1.1109 2.3072 2.3072 2.5098 2.5098 2.5123 2.5123 2.8457 2.8457 2.8479 2.8479 3.0532 3.0532 3.0580 3.0580 3.1205 3.1205 3.5347 3.5347 3.5835 3.5835 3.5864 3.5864 3.6232 3.6232 3.6437 3.6437 3.6442 3.6442 3.6621 3.6621 3.6643 3.6643 3.7622 3.7622 3.7728 3.7728 3.7787 3.7787 3.8665 3.8665 3.8667 3.8667 4.0731 4.0731 4.0931 4.0931 4.0932 4.0932 4.1268 4.1268 4.1328 4.1328 4.1705 4.1705 4.1735 4.1735 4.1798 4.1798 4.1863 4.1863 4.2209 4.2209 4.3375 4.3375 4.3517 4.3517 4.3770 4.3770 4.3795 4.3795 4.4355 4.4355 4.4402 4.4402 4.4780 4.4780 4.4860 4.4860 4.5019 4.5019 6.6576 6.6576 6.8612 6.8612 6.8640 6.8640 7.2836 7.2836 7.2880 7.2880 7.6623 7.6623 7.6657 7.6657 7.8178 7.8178 8.5788 8.5788 8.6024 8.6024 8.6055 8.6055 8.6297 8.6297 8.6422 8.6422 8.6541 8.6541 8.6711 8.6711 8.6779 8.6779 10.1751 10.1751 10.2071 10.2071 10.2157 10.2157 10.2523 10.2525 10.2742 10.2742 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0258 ( 22685 PWs) bands (ev): -7.9592 -7.9592 -7.9456 -7.9456 -7.9231 -7.9231 -7.9055 -7.9055 -7.8623 -7.8623 -7.8387 -7.8387 -7.7961 -7.7961 -7.7787 -7.7787 -7.4561 -7.4561 -7.4359 -7.4359 -7.3840 -7.3840 -7.3539 -7.3539 -7.2968 -7.2968 -7.2728 -7.2728 -7.2392 -7.2392 -7.2257 -7.2257 -3.7998 -3.7998 -3.7918 -3.7918 -3.7909 -3.7909 -3.7821 -3.7821 -3.7815 -3.7815 -3.7811 -3.7811 -3.7730 -3.7730 -3.7726 -3.7726 -3.7636 -3.7636 -3.7552 -3.7552 -3.7543 -3.7543 -3.7455 -3.7455 -3.7450 -3.7450 -3.7448 -3.7448 -3.7361 -3.7361 -3.7357 -3.7357 -3.1830 -3.1830 -3.1744 -3.1744 -3.1734 -3.1734 -3.1648 -3.1648 -3.1643 -3.1643 -3.1639 -3.1639 -3.1552 -3.1552 -3.1546 -3.1546 -3.0709 -3.0709 -3.0626 -3.0626 -3.0617 -3.0617 -3.0530 -3.0530 -3.0524 -3.0524 -3.0521 -3.0521 -3.0438 -3.0438 -3.0433 -3.0433 -3.0321 -3.0321 -3.0236 -3.0236 -3.0227 -3.0227 -3.0139 -3.0139 -3.0135 -3.0135 -3.0131 -3.0131 -3.0044 -3.0044 -3.0039 -3.0039 0.3501 0.3501 0.3788 0.3788 0.4808 0.4808 0.5547 0.5547 0.7367 0.7367 0.8375 0.8375 1.0243 1.0243 1.0880 1.0880 2.3340 2.3340 2.4080 2.4080 2.6272 2.6272 2.7424 2.7424 2.9346 2.9346 3.0039 3.0039 3.0906 3.0906 3.1142 3.1142 3.5392 3.5392 3.5593 3.5593 3.6182 3.6182 3.6241 3.6241 3.6375 3.6375 3.6467 3.6467 3.6561 3.6561 3.6621 3.6621 3.7632 3.7632 3.7753 3.7753 3.7810 3.7810 3.8055 3.8055 3.9578 3.9578 4.0646 4.0646 4.0734 4.0734 4.0877 4.0877 4.1024 4.1024 4.1149 4.1149 4.1467 4.1467 4.1645 4.1645 4.1997 4.1997 4.2164 4.2164 4.2647 4.2647 4.3291 4.3291 4.3422 4.3422 4.3605 4.3605 4.3984 4.3984 4.4186 4.4187 4.4552 4.4552 4.4695 4.4695 4.4903 4.4903 4.5011 4.5011 6.6826 6.6826 6.7549 6.7549 6.9945 6.9945 7.1388 7.1388 7.4271 7.4271 7.5553 7.5553 7.7469 7.7469 7.8002 7.8002 8.5790 8.5790 8.5985 8.5985 8.6124 8.6124 8.6237 8.6237 8.6469 8.6469 8.6524 8.6524 8.6705 8.6705 8.6782 8.6782 10.1754 10.1754 10.2028 10.2028 10.2245 10.2246 10.2426 10.2426 10.2846 10.2847 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 22732 PWs) bands (ev): -7.5148 -7.5148 -7.4994 -7.4994 -7.4946 -7.4946 -7.4718 -7.4718 -7.4612 -7.4612 -7.4280 -7.4280 -7.4151 -7.4151 -7.3878 -7.3878 -7.3139 -7.3139 -7.2857 -7.2857 -7.2721 -7.2721 -7.2380 -7.2380 -7.2254 -7.2254 -7.2030 -7.2030 -7.1930 -7.1930 -7.1814 -7.1814 -3.7719 -3.7719 -3.7637 -3.7637 -3.7628 -3.7628 -3.7540 -3.7540 -3.7535 -3.7534 -3.7531 -3.7531 -3.7448 -3.7448 -3.7444 -3.7444 -3.6463 -3.6459 -3.6367 -3.6365 -3.6348 -3.6347 -3.6281 -3.6277 -3.6262 -3.6262 -3.6252 -3.6252 -3.6162 -3.6159 -3.6147 -3.6143 -3.1334 -3.1334 -3.1249 -3.1249 -3.1240 -3.1240 -3.1153 -3.1153 -3.1148 -3.1148 -3.1145 -3.1144 -3.1058 -3.1058 -3.1053 -3.1053 -2.9983 -2.9983 -2.9901 -2.9900 -2.9892 -2.9891 -2.9805 -2.9804 -2.9799 -2.9798 -2.9795 -2.9795 -2.9712 -2.9712 -2.9708 -2.9708 -2.9686 -2.9680 -2.9579 -2.9576 -2.9541 -2.9540 -2.9500 -2.9496 -2.9456 -2.9456 -2.9437 -2.9435 -2.9342 -2.9339 -2.9311 -2.9306 0.3768 0.3790 0.3949 0.4010 0.4288 0.4311 0.4400 0.4426 0.5002 0.5025 0.5134 0.5156 0.5585 0.5648 0.5786 0.5815 1.2961 1.3051 1.3134 1.3438 1.3912 1.3979 1.4058 1.4185 1.5138 1.5348 1.5398 1.5554 1.6097 1.6568 1.6675 1.6840 2.1459 2.1779 2.1868 2.2164 2.2217 2.2430 2.3370 2.3424 2.3913 2.3928 2.5354 2.5657 2.5947 2.6240 2.6858 2.7271 2.9102 2.9384 2.9440 2.9490 2.9582 2.9742 2.9896 3.0065 3.0217 3.0269 3.0752 3.1062 3.1208 3.1352 3.1982 3.2399 3.3026 3.3148 3.4058 3.4082 3.4255 3.4344 3.5155 3.5242 3.5629 3.5790 3.6109 3.6310 3.6523 3.6775 3.6785 3.6984 3.9208 3.9529 3.9773 4.0034 4.0250 4.0446 4.1230 4.1290 4.1901 4.1912 4.2548 4.2583 4.3029 4.3112 4.3253 4.3383 6.7707 6.7791 6.8117 6.8324 6.9090 6.9188 6.9705 6.9736 7.0903 7.0985 7.1407 7.1560 7.2041 7.2259 7.2552 7.2652 9.1536 9.1608 9.1773 9.1803 9.2518 9.2521 9.2682 9.2690 9.3706 9.3730 9.4304 9.4321 9.5109 9.5121 9.5570 9.5580 10.3379 10.3394 10.3573 10.3623 10.3844 10.3898 10.4036 10.4038 10.5793 10.5815 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0258 ( 22726 PWs) bands (ev): -7.5148 -7.5147 -7.5005 -7.5005 -7.4926 -7.4926 -7.4747 -7.4747 -7.4580 -7.4579 -7.4314 -7.4314 -7.4120 -7.4120 -7.3889 -7.3889 -7.3130 -7.3130 -7.2882 -7.2882 -7.2695 -7.2695 -7.2401 -7.2401 -7.2236 -7.2236 -7.2039 -7.2038 -7.1926 -7.1926 -7.1815 -7.1815 -3.7719 -3.7719 -3.7637 -3.7637 -3.7628 -3.7628 -3.7540 -3.7540 -3.7535 -3.7534 -3.7531 -3.7531 -3.7448 -3.7448 -3.7444 -3.7444 -3.6463 -3.6459 -3.6367 -3.6365 -3.6348 -3.6347 -3.6281 -3.6277 -3.6261 -3.6261 -3.6253 -3.6252 -3.6162 -3.6159 -3.6147 -3.6143 -3.1334 -3.1334 -3.1249 -3.1249 -3.1240 -3.1240 -3.1153 -3.1153 -3.1148 -3.1148 -3.1145 -3.1144 -3.1058 -3.1058 -3.1053 -3.1053 -2.9983 -2.9983 -2.9901 -2.9900 -2.9892 -2.9891 -2.9805 -2.9804 -2.9799 -2.9798 -2.9795 -2.9795 -2.9712 -2.9712 -2.9708 -2.9708 -2.9686 -2.9680 -2.9580 -2.9576 -2.9539 -2.9538 -2.9503 -2.9498 -2.9452 -2.9451 -2.9439 -2.9438 -2.9342 -2.9339 -2.9311 -2.9306 0.3762 0.3787 0.3981 0.4035 0.4193 0.4231 0.4510 0.4518 0.4903 0.4904 0.5222 0.5266 0.5553 0.5601 0.5796 0.5832 1.2908 1.3039 1.3321 1.3530 1.3542 1.3756 1.4427 1.4507 1.4869 1.4926 1.5533 1.6005 1.6075 1.6298 1.6675 1.6925 2.1523 2.1661 2.1784 2.2134 2.2622 2.2725 2.2795 2.2918 2.4521 2.4694 2.4766 2.4907 2.6252 2.6770 2.6822 2.6975 2.9112 2.9383 2.9405 2.9548 2.9564 2.9783 2.9842 3.0045 3.0255 3.0293 3.0737 3.0891 3.1265 3.1583 3.1921 3.2191 3.3263 3.3300 3.3720 3.3753 3.4681 3.4768 3.4831 3.4935 3.5838 3.5974 3.5997 3.6192 3.6530 3.6776 3.6820 3.6970 3.9361 3.9462 3.9583 3.9862 4.0718 4.0796 4.0819 4.0925 4.2171 4.2182 4.2362 4.2389 4.3090 4.3165 4.3229 4.3367 6.7702 6.7790 6.8128 6.8329 6.9075 6.9176 6.9711 6.9743 7.0920 7.1015 7.1380 7.1513 7.2056 7.2290 7.2548 7.2640 9.1487 9.1557 9.1928 9.1958 9.2253 9.2261 9.2852 9.2860 9.3758 9.3784 9.4188 9.4207 9.5207 9.5213 9.5522 9.5536 10.3314 10.3325 10.3595 10.3622 10.3809 10.3819 10.4347 10.4380 10.5139 10.5169 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 22770 PWs) bands (ev): -7.2245 -7.2218 -7.2216 -7.2190 -7.2164 -7.2148 -7.2147 -7.2139 -7.2127 -7.2122 -7.2121 -7.2102 -7.2068 -7.2059 -7.2058 -7.2051 -7.2042 -7.2034 -7.2033 -7.2032 -7.2028 -7.2025 -7.2008 -7.2002 -7.1981 -7.1976 -7.1958 -7.1955 -7.1953 -7.1950 -7.1932 -7.1927 -3.6785 -3.6784 -3.6700 -3.6698 -3.6689 -3.6688 -3.6604 -3.6602 -3.6598 -3.6596 -3.6595 -3.6594 -3.6538 -3.6535 -3.6507 -3.6504 -3.6504 -3.6498 -3.6458 -3.6453 -3.6448 -3.6448 -3.6361 -3.6357 -3.6355 -3.6354 -3.6350 -3.6348 -3.6270 -3.6269 -3.6265 -3.6265 -3.0291 -3.0288 -3.0201 -3.0200 -3.0189 -3.0188 -3.0104 -3.0103 -3.0103 -3.0101 -3.0096 -3.0095 -3.0001 -3.0000 -2.9997 -2.9997 -2.9995 -2.9992 -2.9911 -2.9906 -2.9904 -2.9903 -2.9815 -2.9811 -2.9809 -2.9809 -2.9807 -2.9805 -2.9722 -2.9719 -2.9718 -2.9715 -2.9571 -2.9571 -2.9490 -2.9488 -2.9481 -2.9479 -2.9394 -2.9392 -2.9388 -2.9386 -2.9384 -2.9383 -2.9301 -2.9301 -2.9297 -2.9296 0.2503 0.2514 0.2778 0.2786 0.2833 0.2838 0.2937 0.2951 0.3033 0.3118 0.3255 0.3287 0.3479 0.3516 0.3662 0.3683 1.2774 1.2833 1.3230 1.3479 1.3506 1.3690 1.3751 1.3864 1.4280 1.4370 1.4726 1.4954 1.5026 1.5431 1.5477 1.5895 1.5946 1.6021 1.6094 1.6122 1.6970 1.7015 1.7252 1.7525 1.8019 1.8213 1.8238 1.8537 1.8761 1.9055 1.9064 1.9165 1.9240 1.9655 1.9721 1.9879 1.9952 2.0313 2.0482 2.0501 2.0624 2.0722 2.1117 2.1529 2.1768 2.1790 2.2015 2.2457 3.0878 3.1147 3.1445 3.2216 3.2378 3.2414 3.2588 3.2688 3.2902 3.3366 3.4029 3.4320 3.4411 3.4867 3.4938 3.5365 3.5501 3.5647 3.5849 3.5922 3.6128 3.6368 3.7416 3.7469 3.7498 3.8256 3.8315 3.8323 3.8603 3.9451 3.9555 3.9883 6.9118 6.9123 7.0444 7.0450 7.1039 7.1079 7.2220 7.2392 7.2488 7.2764 7.3521 7.3622 7.4467 7.4563 7.5608 7.5647 9.6678 9.6888 9.7327 9.8097 9.8429 9.8532 9.8603 9.8812 9.8813 9.9536 10.0067 10.0738 10.1033 10.1538 10.1709 10.1800 10.3053 10.3143 10.3308 10.3357 10.4563 10.4811 10.5734 10.5884 10.8721 10.8761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0258 ( 22788 PWs) bands (ev): -7.2245 -7.2218 -7.2216 -7.2190 -7.2164 -7.2148 -7.2147 -7.2139 -7.2128 -7.2122 -7.2121 -7.2102 -7.2068 -7.2059 -7.2058 -7.2051 -7.2042 -7.2034 -7.2033 -7.2032 -7.2028 -7.2025 -7.2008 -7.2002 -7.1981 -7.1976 -7.1958 -7.1955 -7.1953 -7.1950 -7.1932 -7.1927 -3.6785 -3.6784 -3.6700 -3.6698 -3.6689 -3.6688 -3.6604 -3.6602 -3.6598 -3.6596 -3.6595 -3.6594 -3.6538 -3.6535 -3.6507 -3.6504 -3.6504 -3.6498 -3.6458 -3.6453 -3.6448 -3.6448 -3.6361 -3.6357 -3.6355 -3.6354 -3.6350 -3.6348 -3.6270 -3.6269 -3.6265 -3.6265 -3.0291 -3.0288 -3.0201 -3.0200 -3.0189 -3.0188 -3.0104 -3.0103 -3.0103 -3.0101 -3.0096 -3.0095 -3.0001 -3.0000 -2.9998 -2.9997 -2.9995 -2.9992 -2.9911 -2.9906 -2.9904 -2.9903 -2.9815 -2.9811 -2.9809 -2.9809 -2.9807 -2.9805 -2.9722 -2.9719 -2.9718 -2.9715 -2.9571 -2.9571 -2.9490 -2.9488 -2.9481 -2.9479 -2.9394 -2.9392 -2.9388 -2.9386 -2.9384 -2.9383 -2.9301 -2.9301 -2.9297 -2.9296 0.2503 0.2514 0.2776 0.2786 0.2833 0.2846 0.2937 0.2940 0.3033 0.3129 0.3255 0.3279 0.3479 0.3519 0.3662 0.3682 1.2776 1.2833 1.3231 1.3479 1.3479 1.3698 1.3749 1.3899 1.4281 1.4369 1.4692 1.4952 1.5041 1.5423 1.5525 1.5778 1.5915 1.5937 1.6120 1.6442 1.6896 1.6978 1.7043 1.7763 1.8067 1.8099 1.8239 1.8597 1.8683 1.9046 1.9054 1.9098 1.9336 1.9634 1.9846 1.9874 1.9991 2.0091 2.0507 2.0508 2.0562 2.0955 2.1155 2.1374 2.1527 2.2009 2.2123 2.2377 3.0991 3.1285 3.1445 3.1678 3.1902 3.2589 3.2692 3.3105 3.3364 3.3530 3.4026 3.4257 3.4312 3.4437 3.4665 3.4870 3.5626 3.5846 3.6129 3.6150 3.6358 3.6548 3.7093 3.7419 3.7500 3.7838 3.8321 3.8417 3.8915 3.9426 3.9555 3.9845 6.9117 6.9122 7.0450 7.0454 7.1041 7.1064 7.2221 7.2392 7.2483 7.2788 7.3525 7.3586 7.4467 7.4585 7.5607 7.5641 9.6854 9.7068 9.7338 9.7576 9.7734 9.8102 9.8772 9.9532 9.9801 9.9938 10.0114 10.0708 10.1010 10.1412 10.1514 10.1546 10.1716 10.1846 10.4565 10.4795 10.5071 10.5105 10.5725 10.5885 10.7038 10.7042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.0258 ( 22726 PWs) bands (ev): -7.5146 -7.5146 -7.5023 -7.5023 -7.4862 -7.4861 -7.4829 -7.4829 -7.4469 -7.4469 -7.4432 -7.4432 -7.4031 -7.4031 -7.3942 -7.3942 -7.3077 -7.3077 -7.2977 -7.2977 -7.2558 -7.2558 -7.2531 -7.2531 -7.2132 -7.2132 -7.2118 -7.2118 -7.1906 -7.1906 -7.1819 -7.1819 -3.7719 -3.7719 -3.7637 -3.7637 -3.7628 -3.7628 -3.7540 -3.7540 -3.7535 -3.7534 -3.7531 -3.7531 -3.7448 -3.7448 -3.7444 -3.7444 -3.6463 -3.6459 -3.6367 -3.6365 -3.6348 -3.6347 -3.6281 -3.6277 -3.6262 -3.6262 -3.6252 -3.6251 -3.6162 -3.6159 -3.6147 -3.6143 -3.1334 -3.1334 -3.1249 -3.1249 -3.1240 -3.1240 -3.1153 -3.1153 -3.1148 -3.1148 -3.1145 -3.1144 -3.1058 -3.1058 -3.1053 -3.1053 -2.9983 -2.9983 -2.9901 -2.9900 -2.9892 -2.9891 -2.9805 -2.9804 -2.9799 -2.9798 -2.9795 -2.9795 -2.9712 -2.9712 -2.9708 -2.9708 -2.9686 -2.9680 -2.9579 -2.9576 -2.9541 -2.9540 -2.9499 -2.9495 -2.9458 -2.9457 -2.9436 -2.9434 -2.9342 -2.9339 -2.9311 -2.9306 0.3757 0.3784 0.4025 0.4068 0.4120 0.4172 0.4593 0.4606 0.4800 0.4821 0.5288 0.5354 0.5514 0.5540 0.5805 0.5846 1.2920 1.3044 1.3248 1.3490 1.3647 1.3820 1.4357 1.4362 1.4988 1.5039 1.5497 1.5829 1.6085 1.6446 1.6674 1.6887 2.1461 2.1780 2.1820 2.2193 2.2266 2.2493 2.3218 2.3222 2.4087 2.4151 2.5220 2.5489 2.6024 2.6350 2.6849 2.7259 2.9096 2.9389 2.9423 2.9554 2.9559 2.9755 2.9768 3.0052 3.0382 3.0473 3.0592 3.0695 3.1321 3.1751 3.1899 3.2073 3.3277 3.3303 3.3757 3.3788 3.4480 3.4558 3.5130 3.5263 3.5548 3.5654 3.6218 3.6457 3.6505 3.6627 3.6787 3.7021 3.9214 3.9534 3.9770 4.0036 4.0225 4.0418 4.1341 4.1390 4.1742 4.1771 4.2733 4.2774 4.2866 4.2952 4.3293 4.3422 6.7640 6.7755 6.8432 6.8526 6.8628 6.8841 7.0100 7.0204 7.0541 7.0603 7.1569 7.1834 7.1993 7.2126 7.2554 7.2671 9.1503 9.1570 9.1885 9.1921 9.2249 9.2252 9.3039 9.3042 9.3402 9.3442 9.4582 9.4585 9.4920 9.4944 9.5614 9.5622 10.3338 10.3349 10.3530 10.3548 10.3846 10.3854 10.4387 10.4407 10.5122 10.5147 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1806 ev ! total energy = -1337.98825326 Ry Harris-Foulkes estimate = -1337.98825327 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.76549088 Ry hartree contribution = 374.15737652 Ry xc contribution = -436.09577197 Ry ewald contribution = -774.28436693 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdI2.save init_run : 16.44s CPU 13.26s WALL ( 1 calls) electrons : 669.01s CPU 526.20s WALL ( 1 calls) Called by init_run: wfcinit : 9.90s CPU 7.88s WALL ( 1 calls) potinit : 1.07s CPU 0.92s WALL ( 1 calls) Called by electrons: c_bands : 404.34s CPU 372.75s WALL ( 13 calls) sum_band : 226.75s CPU 125.15s WALL ( 13 calls) v_of_rho : 2.96s CPU 1.59s WALL ( 13 calls) v_h : 0.21s CPU 0.11s WALL ( 13 calls) v_xc : 2.75s CPU 1.48s WALL ( 13 calls) newd : 35.65s CPU 27.07s WALL ( 13 calls) mix_rho : 0.95s CPU 0.76s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.04s CPU 1.12s WALL ( 189 calls) cegterg : 377.11s CPU 358.65s WALL ( 91 calls) Called by sum_band: sum_band:bec : 9.76s CPU 4.97s WALL ( 91 calls) addusdens : 41.87s CPU 29.73s WALL ( 13 calls) Called by *egterg: h_psi : 210.74s CPU 189.90s WALL ( 599 calls) s_psi : 30.18s CPU 30.17s WALL ( 599 calls) g_psi : 0.40s CPU 0.47s WALL ( 501 calls) cdiaghg : 89.29s CPU 90.60s WALL ( 585 calls) cegterg:over : 19.67s CPU 19.69s WALL ( 501 calls) cegterg:upda : 16.04s CPU 16.60s WALL ( 501 calls) cegterg:last : 6.14s CPU 6.17s WALL ( 91 calls) cdiaghg:chol : 6.20s CPU 6.29s WALL ( 585 calls) cdiaghg:inve : 4.54s CPU 4.71s WALL ( 585 calls) cdiaghg:para : 9.27s CPU 9.41s WALL ( 1170 calls) Called by h_psi: h_psi:vloc : 158.13s CPU 137.37s WALL ( 599 calls) h_psi:vnl : 51.29s CPU 51.48s WALL ( 599 calls) add_vuspsi : 25.38s CPU 25.63s WALL ( 599 calls) General routines calbec : 53.20s CPU 39.68s WALL ( 690 calls) fft : 6.04s CPU 3.65s WALL ( 397 calls) ffts : 0.41s CPU 0.21s WALL ( 104 calls) fftw : 110.20s CPU 75.66s WALL ( 296664 calls) interpolate : 2.03s CPU 1.07s WALL ( 104 calls) Parallel routines fft_scatter : 70.24s CPU 52.49s WALL ( 297165 calls) PWSCF : 11m33.44s CPU 9m10.95s WALL This run was terminated on: 0:37: 1 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=