Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:48 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 = 5744.9646 (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)= 12.896226 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 12.896226 ) 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 15.6 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 = 5.9 total cpu time spent up to now is 101.5 secs total energy = -1337.91049186 Ry Harris-Foulkes estimate = -1338.05458287 Ry estimated scf accuracy < 0.27676236 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 142.5 secs total energy = -1337.95053827 Ry Harris-Foulkes estimate = -1338.02297203 Ry estimated scf accuracy < 0.11815158 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 3.0 total cpu time spent up to now is 182.5 secs total energy = -1337.98351159 Ry Harris-Foulkes estimate = -1337.99278083 Ry estimated scf accuracy < 0.02005760 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-06, avg # of iterations = 11.3 total cpu time spent up to now is 229.7 secs total energy = -1337.98793130 Ry Harris-Foulkes estimate = -1337.98895817 Ry estimated scf accuracy < 0.00237426 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 11.7 total cpu time spent up to now is 286.9 secs total energy = -1337.98820175 Ry Harris-Foulkes estimate = -1337.98879232 Ry estimated scf accuracy < 0.00154758 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-07, avg # of iterations = 11.0 total cpu time spent up to now is 333.3 secs total energy = -1337.98852160 Ry Harris-Foulkes estimate = -1337.98862806 Ry estimated scf accuracy < 0.00037169 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.79E-07, avg # of iterations = 10.3 total cpu time spent up to now is 374.5 secs total energy = -1337.98856903 Ry Harris-Foulkes estimate = -1337.98857197 Ry estimated scf accuracy < 0.00000548 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 3.7 total cpu time spent up to now is 418.2 secs total energy = -1337.98857136 Ry Harris-Foulkes estimate = -1337.98857626 Ry estimated scf accuracy < 0.00001768 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 449.5 secs total energy = -1337.98857364 Ry Harris-Foulkes estimate = -1337.98857386 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 2.4 total cpu time spent up to now is 480.3 secs total energy = -1337.98857366 Ry Harris-Foulkes estimate = -1337.98857373 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 516.7 secs total energy = -1337.98857370 Ry Harris-Foulkes estimate = -1337.98857372 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 547.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9602 -7.9602 -7.9399 -7.9399 -7.9349 -7.9349 -7.8854 -7.8854 -7.8852 -7.8852 -7.8178 -7.8178 -7.8140 -7.8140 -7.7744 -7.7744 -7.4617 -7.4617 -7.4148 -7.4148 -7.4108 -7.4108 -7.3246 -7.3246 -7.3245 -7.3245 -7.2556 -7.2556 -7.2511 -7.2511 -7.2235 -7.2235 -3.7975 -3.7975 -3.7939 -3.7939 -3.7894 -3.7894 -3.7847 -3.7847 -3.7833 -3.7833 -3.7797 -3.7797 -3.7749 -3.7749 -3.7703 -3.7703 -3.7613 -3.7613 -3.7573 -3.7573 -3.7528 -3.7528 -3.7480 -3.7480 -3.7467 -3.7467 -3.7431 -3.7431 -3.7383 -3.7383 -3.7333 -3.7333 -3.1808 -3.1808 -3.1765 -3.1765 -3.1720 -3.1720 -3.1672 -3.1672 -3.1659 -3.1659 -3.1624 -3.1624 -3.1575 -3.1575 -3.1522 -3.1522 -3.0685 -3.0685 -3.0648 -3.0648 -3.0602 -3.0602 -3.0555 -3.0555 -3.0542 -3.0542 -3.0506 -3.0506 -3.0458 -3.0458 -3.0410 -3.0410 -3.0299 -3.0299 -3.0257 -3.0257 -3.0211 -3.0211 -3.0164 -3.0164 -3.0151 -3.0151 -3.0115 -3.0115 -3.0067 -3.0067 -3.0016 -3.0016 0.3428 0.3428 0.4202 0.4202 0.4244 0.4244 0.6411 0.6411 0.6412 0.6412 0.9341 0.9341 0.9377 0.9377 1.1094 1.1094 2.3072 2.3072 2.5091 2.5091 2.5120 2.5120 2.8460 2.8460 2.8461 2.8461 3.0535 3.0535 3.0574 3.0574 3.1209 3.1209 3.5334 3.5334 3.5815 3.5815 3.5860 3.5860 3.6236 3.6236 3.6411 3.6411 3.6459 3.6459 3.6626 3.6626 3.6633 3.6633 3.7626 3.7626 3.7702 3.7702 3.7794 3.7794 3.8660 3.8660 3.8662 3.8662 4.0719 4.0719 4.0880 4.0880 4.0944 4.0944 4.1291 4.1291 4.1296 4.1296 4.1698 4.1698 4.1726 4.1726 4.1810 4.1810 4.1859 4.1859 4.2225 4.2225 4.3379 4.3379 4.3510 4.3510 4.3764 4.3764 4.3810 4.3810 4.4379 4.4379 4.4382 4.4382 4.4785 4.4785 4.4839 4.4839 4.5018 4.5018 6.6557 6.6557 6.8605 6.8605 6.8634 6.8634 7.2874 7.2874 7.2875 7.2875 7.6653 7.6653 7.6683 7.6683 7.8203 7.8203 8.5745 8.5745 8.5922 8.5922 8.6032 8.6032 8.6338 8.6338 8.6353 8.6353 8.6593 8.6593 8.6711 8.6711 8.6851 8.6851 10.1850 10.1850 10.2159 10.2159 10.2259 10.2259 10.2635 10.2635 10.2637 10.2637 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): -7.9593 -7.9593 -7.9465 -7.9465 -7.9233 -7.9233 -7.9058 -7.9058 -7.8627 -7.8627 -7.8390 -7.8390 -7.7966 -7.7966 -7.7788 -7.7788 -7.4564 -7.4564 -7.4364 -7.4364 -7.3843 -7.3843 -7.3541 -7.3541 -7.2971 -7.2971 -7.2730 -7.2730 -7.2399 -7.2399 -7.2255 -7.2255 -3.7975 -3.7975 -3.7939 -3.7939 -3.7894 -3.7894 -3.7847 -3.7847 -3.7833 -3.7833 -3.7797 -3.7797 -3.7749 -3.7749 -3.7703 -3.7703 -3.7613 -3.7613 -3.7573 -3.7573 -3.7528 -3.7528 -3.7480 -3.7480 -3.7467 -3.7467 -3.7431 -3.7431 -3.7383 -3.7383 -3.7333 -3.7333 -3.1808 -3.1808 -3.1765 -3.1765 -3.1720 -3.1720 -3.1673 -3.1673 -3.1659 -3.1659 -3.1624 -3.1624 -3.1575 -3.1575 -3.1522 -3.1522 -3.0685 -3.0685 -3.0648 -3.0648 -3.0602 -3.0602 -3.0555 -3.0555 -3.0542 -3.0542 -3.0506 -3.0506 -3.0458 -3.0458 -3.0410 -3.0410 -3.0299 -3.0299 -3.0257 -3.0257 -3.0211 -3.0211 -3.0164 -3.0164 -3.0151 -3.0151 -3.0115 -3.0115 -3.0067 -3.0067 -3.0016 -3.0016 0.3511 0.3511 0.3797 0.3797 0.4815 0.4815 0.5551 0.5551 0.7366 0.7366 0.8370 0.8370 1.0232 1.0232 1.0866 1.0866 2.3339 2.3339 2.4078 2.4078 2.6265 2.6265 2.7416 2.7416 2.9340 2.9340 3.0036 3.0036 3.0907 3.0907 3.1145 3.1145 3.5380 3.5380 3.5580 3.5580 3.6173 3.6173 3.6246 3.6246 3.6366 3.6366 3.6458 3.6458 3.6565 3.6565 3.6619 3.6619 3.7634 3.7634 3.7729 3.7729 3.7816 3.7816 3.8053 3.8053 3.9572 3.9572 4.0639 4.0639 4.0723 4.0723 4.0846 4.0846 4.1015 4.1015 4.1144 4.1144 4.1463 4.1463 4.1647 4.1647 4.2002 4.2002 4.2179 4.2179 4.2639 4.2639 4.3284 4.3284 4.3427 4.3427 4.3607 4.3607 4.3990 4.3990 4.4191 4.4191 4.4550 4.4550 4.4695 4.4695 4.4887 4.4887 4.5012 4.5012 6.6809 6.6809 6.7536 6.7536 6.9945 6.9945 7.1397 7.1397 7.4293 7.4293 7.5580 7.5580 7.7496 7.7496 7.8027 7.8027 8.5749 8.5749 8.5895 8.5895 8.6089 8.6089 8.6229 8.6229 8.6454 8.6454 8.6564 8.6564 8.6711 8.6711 8.6853 8.6853 10.1851 10.1851 10.2128 10.2128 10.2338 10.2338 10.2491 10.2491 10.2802 10.2802 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): -7.5147 -7.5147 -7.5014 -7.5014 -7.4941 -7.4941 -7.4718 -7.4718 -7.4618 -7.4618 -7.4282 -7.4281 -7.4157 -7.4157 -7.3879 -7.3879 -7.3141 -7.3141 -7.2862 -7.2861 -7.2722 -7.2722 -7.2380 -7.2379 -7.2259 -7.2259 -7.2028 -7.2027 -7.1946 -7.1946 -7.1810 -7.1809 -3.7696 -3.7695 -3.7658 -3.7658 -3.7613 -3.7613 -3.7566 -3.7566 -3.7552 -3.7552 -3.7516 -3.7516 -3.7468 -3.7468 -3.7421 -3.7421 -3.6447 -3.6440 -3.6386 -3.6384 -3.6337 -3.6336 -3.6289 -3.6289 -3.6277 -3.6276 -3.6240 -3.6240 -3.6188 -3.6186 -3.6126 -3.6120 -3.1312 -3.1312 -3.1270 -3.1270 -3.1225 -3.1225 -3.1178 -3.1178 -3.1164 -3.1164 -3.1129 -3.1129 -3.1081 -3.1081 -3.1029 -3.1029 -2.9960 -2.9959 -2.9922 -2.9922 -2.9877 -2.9876 -2.9830 -2.9829 -2.9817 -2.9816 -2.9781 -2.9780 -2.9733 -2.9732 -2.9686 -2.9685 -2.9674 -2.9664 -2.9599 -2.9593 -2.9540 -2.9537 -2.9489 -2.9487 -2.9470 -2.9470 -2.9429 -2.9426 -2.9370 -2.9366 -2.9293 -2.9286 0.3829 0.3871 0.4001 0.4092 0.4315 0.4362 0.4412 0.4451 0.4945 0.4977 0.5061 0.5103 0.5440 0.5547 0.5714 0.5757 1.3021 1.3176 1.3200 1.3603 1.3964 1.4126 1.4152 1.4326 1.5170 1.5259 1.5371 1.5550 1.5603 1.6436 1.6457 1.6728 2.1402 2.1866 2.1917 2.2165 2.2315 2.2581 2.3492 2.3502 2.3924 2.4015 2.5301 2.5674 2.5708 2.6205 2.6604 2.7184 2.9041 2.9372 2.9456 2.9596 2.9768 2.9907 3.0114 3.0171 3.0253 3.0265 3.0876 3.1120 3.1183 3.1397 3.1681 3.2290 3.2923 3.3240 3.3903 3.3910 3.4147 3.4193 3.5155 3.5258 3.5649 3.5818 3.6190 3.6357 3.6416 3.6649 3.6849 3.7040 3.9171 3.9700 3.9721 4.0118 4.0193 4.0482 4.1212 4.1286 4.1886 4.1898 4.2576 4.2637 4.3047 4.3175 4.3294 4.3460 6.7828 6.7982 6.8223 6.8554 6.9112 6.9271 6.9691 6.9758 7.0731 7.0861 7.1202 7.1435 7.1653 7.2048 7.2371 7.2522 9.1467 9.1553 9.1660 9.1720 9.2455 9.2465 9.2686 9.2707 9.3772 9.3794 9.4461 9.4481 9.5252 9.5271 9.5751 9.5777 10.3450 10.3477 10.3819 10.3835 10.3982 10.3991 10.4153 10.4176 10.5906 10.5934 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): -7.5144 -7.5144 -7.5038 -7.5038 -7.4863 -7.4863 -7.4830 -7.4830 -7.4473 -7.4473 -7.4435 -7.4435 -7.4038 -7.4038 -7.3941 -7.3941 -7.3077 -7.3077 -7.2983 -7.2983 -7.2561 -7.2561 -7.2532 -7.2532 -7.2139 -7.2139 -7.2115 -7.2115 -7.1920 -7.1920 -7.1813 -7.1813 -3.7696 -3.7695 -3.7658 -3.7658 -3.7613 -3.7613 -3.7566 -3.7566 -3.7552 -3.7552 -3.7516 -3.7516 -3.7468 -3.7468 -3.7421 -3.7421 -3.6447 -3.6440 -3.6386 -3.6384 -3.6337 -3.6336 -3.6289 -3.6289 -3.6277 -3.6276 -3.6240 -3.6240 -3.6188 -3.6186 -3.6126 -3.6120 -3.1312 -3.1312 -3.1270 -3.1270 -3.1225 -3.1225 -3.1178 -3.1178 -3.1164 -3.1164 -3.1129 -3.1129 -3.1081 -3.1081 -3.1029 -3.1029 -2.9960 -2.9959 -2.9922 -2.9922 -2.9877 -2.9876 -2.9830 -2.9829 -2.9817 -2.9816 -2.9781 -2.9780 -2.9733 -2.9732 -2.9686 -2.9685 -2.9674 -2.9664 -2.9599 -2.9593 -2.9540 -2.9537 -2.9487 -2.9485 -2.9473 -2.9472 -2.9429 -2.9426 -2.9370 -2.9366 -2.9293 -2.9286 0.3821 0.3868 0.4060 0.4132 0.4169 0.4242 0.4624 0.4635 0.4742 0.4745 0.5227 0.5305 0.5363 0.5439 0.5726 0.5781 1.2976 1.3195 1.3289 1.3641 1.3714 1.4006 1.4413 1.4516 1.4965 1.5069 1.5412 1.5580 1.5824 1.6324 1.6454 1.6763 2.1416 2.1779 2.1913 2.2297 2.2337 2.2584 2.3305 2.3367 2.4095 2.4219 2.5137 2.5511 2.5822 2.6323 2.6587 2.7165 2.9021 2.9363 2.9446 2.9733 2.9800 2.9856 2.9895 3.0069 3.0480 3.0566 3.0673 3.0832 3.1120 3.1772 3.1772 3.2022 3.3168 3.3310 3.3565 3.3632 3.4355 3.4412 3.5187 3.5300 3.5555 3.5669 3.6241 3.6355 3.6599 3.6637 3.6712 3.7066 3.9177 3.9697 3.9714 4.0141 4.0175 4.0440 4.1330 4.1389 4.1729 4.1747 4.2743 4.2833 4.2904 4.3013 4.3328 4.3496 6.7774 6.7963 6.8500 6.8687 6.8724 6.8950 7.0257 7.0282 7.0289 7.0312 7.1398 7.1576 7.1722 7.1902 7.2371 7.2534 9.1432 9.1523 9.1774 9.1823 9.2169 9.2186 9.3212 9.3231 9.3309 9.3335 9.4739 9.4750 9.5088 9.5114 9.5781 9.5806 10.3437 10.3444 10.3712 10.3715 10.3940 10.3981 10.4606 10.4635 10.5196 10.5248 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): -7.2227 -7.2201 -7.2186 -7.2181 -7.2176 -7.2160 -7.2156 -7.2150 -7.2134 -7.2130 -7.2109 -7.2104 -7.2088 -7.2082 -7.2081 -7.2062 -7.2056 -7.2055 -7.2046 -7.2039 -7.2034 -7.2020 -7.2013 -7.2008 -7.1991 -7.1987 -7.1965 -7.1961 -7.1947 -7.1934 -7.1921 -7.1909 -3.6763 -3.6759 -3.6721 -3.6719 -3.6676 -3.6673 -3.6629 -3.6626 -3.6613 -3.6613 -3.6579 -3.6577 -3.6531 -3.6529 -3.6514 -3.6512 -3.6481 -3.6479 -3.6476 -3.6475 -3.6433 -3.6430 -3.6386 -3.6383 -3.6373 -3.6372 -3.6337 -3.6334 -3.6289 -3.6286 -3.6242 -3.6242 -3.0264 -3.0261 -3.0222 -3.0221 -3.0177 -3.0175 -3.0130 -3.0128 -3.0114 -3.0112 -3.0080 -3.0079 -3.0032 -3.0031 -2.9977 -2.9976 -2.9973 -2.9969 -2.9933 -2.9928 -2.9887 -2.9882 -2.9840 -2.9835 -2.9828 -2.9827 -2.9791 -2.9786 -2.9743 -2.9738 -2.9695 -2.9691 -2.9549 -2.9547 -2.9511 -2.9510 -2.9466 -2.9465 -2.9419 -2.9417 -2.9406 -2.9403 -2.9370 -2.9368 -2.9322 -2.9320 -2.9274 -2.9272 0.2580 0.2594 0.2863 0.2909 0.2941 0.2954 0.3005 0.3039 0.3048 0.3054 0.3065 0.3104 0.3181 0.3262 0.3603 0.3631 1.2921 1.3034 1.3512 1.3623 1.3802 1.3802 1.4095 1.4170 1.4227 1.4283 1.4304 1.4403 1.4583 1.4612 1.5515 1.5655 1.5888 1.6060 1.6162 1.6205 1.7410 1.7431 1.7527 1.7794 1.7962 1.8175 1.8245 1.8282 1.8552 1.8861 1.9001 1.9293 1.9449 1.9492 2.0095 2.0142 2.0186 2.0368 2.0388 2.0539 2.0700 2.0760 2.0810 2.0941 2.1756 2.1767 2.1860 2.2459 3.0915 3.1164 3.1863 3.2150 3.2408 3.2434 3.2764 3.3074 3.4160 3.4237 3.4387 3.4397 3.4575 3.4618 3.4674 3.5040 3.5554 3.5817 3.5819 3.6026 3.6202 3.6280 3.6351 3.6412 3.7074 3.7755 3.8295 3.8306 3.8656 3.9154 3.9177 3.9774 6.9547 6.9556 7.2102 7.2110 7.2139 7.2184 7.2204 7.2357 7.2463 7.2481 7.2658 7.2750 7.2993 7.3346 7.5220 7.5279 9.6704 9.6896 9.7794 9.8407 9.8527 9.8573 9.8598 9.8785 10.0095 10.0781 10.1187 10.1277 10.1390 10.1772 10.1785 10.1876 10.1903 10.2331 10.2409 10.2794 10.2828 10.2916 10.3532 10.3599 10.8047 10.8065 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): -7.2227 -7.2201 -7.2186 -7.2181 -7.2176 -7.2160 -7.2156 -7.2150 -7.2134 -7.2130 -7.2109 -7.2104 -7.2088 -7.2082 -7.2081 -7.2062 -7.2056 -7.2055 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1.6515 1.6992 1.7551 1.7738 1.7860 1.7965 1.7999 1.8130 1.8365 1.8747 1.8827 1.8948 1.9279 1.9459 1.9459 2.0006 2.0168 2.0238 2.0257 2.0523 2.0558 2.0570 2.0881 2.0926 2.0969 2.1329 2.1851 2.2118 2.2379 3.1052 3.1320 3.1611 3.1859 3.1865 3.3075 3.3135 3.3434 3.4040 3.4160 3.4184 3.4390 3.4491 3.4499 3.4631 3.4663 3.5515 3.5892 3.6027 3.6159 3.6240 3.6274 3.6363 3.6911 3.7072 3.7364 3.7747 3.8574 3.8986 3.9107 3.9154 3.9719 6.9547 6.9555 7.2041 7.2110 7.2175 7.2183 7.2299 7.2349 7.2439 7.2466 7.2727 7.2748 7.2828 7.3428 7.5219 7.5276 9.6899 9.7083 9.7536 9.7719 9.7805 9.8564 9.9798 9.9933 9.9976 10.0964 10.1196 10.1271 10.1278 10.1365 10.1477 10.1722 10.1753 10.1875 10.2119 10.2354 10.2394 10.2707 10.5108 10.5148 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 -7.5022 -7.5022 -7.4925 -7.4925 -7.4748 -7.4748 -7.4584 -7.4584 -7.4317 -7.4317 -7.4125 -7.4125 -7.3889 -7.3889 -7.3132 -7.3132 -7.2887 -7.2887 -7.2696 -7.2696 -7.2402 -7.2402 -7.2240 -7.2240 -7.2037 -7.2037 -7.1941 -7.1941 -7.1810 -7.1810 -3.7696 -3.7695 -3.7658 -3.7658 -3.7613 -3.7613 -3.7566 -3.7566 -3.7552 -3.7552 -3.7516 -3.7516 -3.7468 -3.7468 -3.7421 -3.7421 -3.6447 -3.6440 -3.6386 -3.6384 -3.6337 -3.6336 -3.6289 -3.6289 -3.6276 -3.6276 -3.6240 -3.6240 -3.6188 -3.6186 -3.6126 -3.6120 -3.1312 -3.1312 -3.1270 -3.1270 -3.1225 -3.1225 -3.1178 -3.1178 -3.1164 -3.1164 -3.1129 -3.1129 -3.1081 -3.1081 -3.1029 -3.1029 -2.9960 -2.9959 -2.9922 -2.9922 -2.9877 -2.9876 -2.9830 -2.9829 -2.9817 -2.9816 -2.9781 -2.9780 -2.9733 -2.9732 -2.9686 -2.9685 -2.9674 -2.9664 -2.9599 -2.9594 -2.9538 -2.9536 -2.9495 -2.9491 -2.9466 -2.9464 -2.9431 -2.9428 -2.9370 -2.9365 -2.9293 -2.9286 0.3824 0.3869 0.4028 0.4111 0.4227 0.4287 0.4520 0.4545 0.4842 0.4859 0.5152 0.5210 0.5410 0.5505 0.5720 0.5769 1.2961 1.3189 1.3373 1.3595 1.3702 1.3905 1.4583 1.4641 1.4866 1.4891 1.5432 1.5580 1.5966 1.6225 1.6454 1.6779 2.1472 2.1629 2.1915 2.2262 2.2672 2.2850 2.2887 2.2990 2.4523 2.4744 2.4764 2.4959 2.5969 2.6554 2.6745 2.6907 2.9064 2.9356 2.9443 2.9640 2.9849 2.9925 2.9965 2.9993 3.0344 3.0451 3.0864 3.0962 3.1103 3.1612 3.1734 3.2168 3.3083 3.3277 3.3568 3.3626 3.4631 3.4677 3.4781 3.4879 3.5902 3.6028 3.6058 3.6265 3.6373 3.6659 3.6894 3.7026 3.9318 3.9414 3.9716 4.0011 4.0678 4.0752 4.0822 4.0914 4.2181 4.2205 4.2355 4.2421 4.3132 4.3243 4.3258 4.3435 6.7821 6.7979 6.8240 6.8567 6.9092 6.9248 6.9693 6.9765 7.0774 7.0908 7.1143 7.1370 7.1676 7.2082 7.2369 7.2513 9.1415 9.1504 9.1816 9.1874 9.2182 9.2190 9.2886 9.2906 9.3830 9.3851 9.4299 9.4321 9.5384 9.5398 9.5693 9.5722 10.3410 10.3421 10.3792 10.3816 10.3950 10.3970 10.4467 10.4517 10.5255 10.5285 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 6.1284 ev ! total energy = -1337.98857371 Ry Harris-Foulkes estimate = -1337.98857371 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.86615423 Ry hartree contribution = 374.20532425 Ry xc contribution = -436.09492781 Ry ewald contribution = -774.23281592 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 13.29s WALL ( 1 calls) electrons : 674.40s CPU 532.69s WALL ( 1 calls) Called by init_run: wfcinit : 9.88s CPU 7.89s WALL ( 1 calls) potinit : 1.06s CPU 0.91s WALL ( 1 calls) Called by electrons: c_bands : 411.49s CPU 379.53s WALL ( 13 calls) sum_band : 225.73s CPU 124.79s WALL ( 13 calls) v_of_rho : 2.87s CPU 1.53s WALL ( 13 calls) v_h : 0.20s CPU 0.10s WALL ( 13 calls) v_xc : 2.68s CPU 1.42s WALL ( 13 calls) newd : 34.92s CPU 27.12s WALL ( 13 calls) mix_rho : 1.06s CPU 0.74s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.18s CPU 1.15s WALL ( 189 calls) cegterg : 384.31s CPU 365.44s WALL ( 91 calls) Called by sum_band: sum_band:bec : 9.72s CPU 4.95s WALL ( 91 calls) addusdens : 41.55s CPU 29.58s WALL ( 13 calls) Called by *egterg: h_psi : 214.14s CPU 192.74s WALL ( 609 calls) s_psi : 30.36s CPU 30.41s WALL ( 609 calls) g_psi : 0.47s CPU 0.48s WALL ( 511 calls) cdiaghg : 92.28s CPU 93.71s WALL ( 595 calls) cegterg:over : 20.04s CPU 20.07s WALL ( 511 calls) cegterg:upda : 16.33s CPU 16.96s WALL ( 511 calls) cegterg:last : 6.26s CPU 6.27s WALL ( 91 calls) cdiaghg:chol : 6.39s CPU 6.50s WALL ( 595 calls) cdiaghg:inve : 4.76s CPU 4.87s WALL ( 595 calls) cdiaghg:para : 9.70s CPU 9.79s WALL ( 1190 calls) Called by h_psi: h_psi:vloc : 160.93s CPU 139.56s WALL ( 609 calls) h_psi:vnl : 51.93s CPU 52.12s WALL ( 609 calls) add_vuspsi : 25.78s CPU 25.99s WALL ( 609 calls) General routines calbec : 53.28s CPU 39.95s WALL ( 700 calls) fft : 5.14s CPU 3.00s WALL ( 397 calls) ffts : 0.47s CPU 0.23s WALL ( 104 calls) fftw : 103.50s CPU 71.86s WALL ( 299208 calls) interpolate : 1.92s CPU 1.03s WALL ( 104 calls) Parallel routines fft_scatter : 61.58s CPU 47.73s WALL ( 299709 calls) PWSCF : 11m38.63s CPU 9m18.97s WALL This run was terminated on: 0:37: 7 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=