Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:51 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 16.3 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 = 6.3 total cpu time spent up to now is 104.1 secs total energy = -1337.91047770 Ry Harris-Foulkes estimate = -1338.05460190 Ry estimated scf accuracy < 0.27679387 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 145.4 secs total energy = -1337.95044785 Ry Harris-Foulkes estimate = -1338.02306427 Ry estimated scf accuracy < 0.11847846 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 185.9 secs total energy = -1337.98342237 Ry Harris-Foulkes estimate = -1337.99282593 Ry estimated scf accuracy < 0.02030812 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-06, avg # of iterations = 9.6 total cpu time spent up to now is 231.6 secs total energy = -1337.98757417 Ry Harris-Foulkes estimate = -1337.98909344 Ry estimated scf accuracy < 0.00323883 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.56E-06, avg # of iterations = 13.0 total cpu time spent up to now is 290.8 secs total energy = -1337.98784366 Ry Harris-Foulkes estimate = -1337.98919591 Ry estimated scf accuracy < 0.00430933 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 12.9 total cpu time spent up to now is 341.6 secs total energy = -1337.98855109 Ry Harris-Foulkes estimate = -1337.98859649 Ry estimated scf accuracy < 0.00015259 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 7.6 total cpu time spent up to now is 380.4 secs total energy = -1337.98857285 Ry Harris-Foulkes estimate = -1337.98857696 Ry estimated scf accuracy < 0.00000807 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 419.9 secs total energy = -1337.98857587 Ry Harris-Foulkes estimate = -1337.98857956 Ry estimated scf accuracy < 0.00001279 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 451.1 secs total energy = -1337.98857766 Ry Harris-Foulkes estimate = -1337.98857788 Ry estimated scf accuracy < 0.00000057 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 485.3 secs total energy = -1337.98857772 Ry Harris-Foulkes estimate = -1337.98857783 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 516.4 secs total energy = -1337.98857777 Ry Harris-Foulkes estimate = -1337.98857779 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 2.9 total cpu time spent up to now is 550.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9665 -7.9665 -7.9425 -7.9425 -7.9305 -7.9305 -7.8854 -7.8854 -7.8841 -7.8841 -7.8188 -7.8188 -7.8149 -7.8149 -7.7694 -7.7694 -7.4653 -7.4653 -7.4162 -7.4162 -7.4084 -7.4084 -7.3249 -7.3249 -7.3248 -7.3248 -7.2581 -7.2581 -7.2524 -7.2524 -7.2166 -7.2166 -3.8064 -3.8064 -3.8018 -3.8018 -3.7975 -3.7975 -3.7939 -3.7939 -3.7799 -3.7799 -3.7755 -3.7755 -3.7702 -3.7702 -3.7659 -3.7659 -3.7652 -3.7652 -3.7611 -3.7611 -3.7573 -3.7573 -3.7530 -3.7530 -3.7433 -3.7433 -3.7389 -3.7389 -3.7293 -3.7293 -3.7159 -3.7159 -3.1896 -3.1896 -3.1844 -3.1844 -3.1798 -3.1798 -3.1765 -3.1765 -3.1625 -3.1625 -3.1581 -3.1581 -3.1485 -3.1485 -3.1352 -3.1352 -3.0774 -3.0774 -3.0727 -3.0727 -3.0685 -3.0685 -3.0648 -3.0648 -3.0507 -3.0507 -3.0464 -3.0464 -3.0387 -3.0387 -3.0367 -3.0367 -3.0337 -3.0337 -3.0292 -3.0292 -3.0257 -3.0257 -3.0235 -3.0235 -3.0117 -3.0117 -3.0073 -3.0073 -2.9976 -2.9976 -2.9844 -2.9844 0.3398 0.3398 0.4199 0.4199 0.4266 0.4266 0.6413 0.6413 0.6414 0.6414 0.9345 0.9345 0.9371 0.9371 1.1103 1.1103 2.3064 2.3064 2.5089 2.5089 2.5126 2.5126 2.8458 2.8458 2.8459 2.8459 3.0528 3.0528 3.0557 3.0557 3.1243 3.1243 3.5304 3.5304 3.5802 3.5802 3.5886 3.5886 3.6165 3.6165 3.6369 3.6369 3.6470 3.6470 3.6661 3.6661 3.6702 3.6702 3.7553 3.7553 3.7678 3.7678 3.7885 3.7885 3.8665 3.8665 3.8671 3.8671 4.0669 4.0669 4.0846 4.0846 4.0972 4.0972 4.1284 4.1284 4.1312 4.1312 4.1701 4.1701 4.1720 4.1720 4.1787 4.1787 4.1861 4.1861 4.2292 4.2292 4.3329 4.3329 4.3519 4.3519 4.3746 4.3746 4.3833 4.3833 4.4374 4.4374 4.4377 4.4377 4.4751 4.4751 4.4832 4.4832 4.5111 4.5111 6.6552 6.6552 6.8601 6.8601 6.8638 6.8638 7.2872 7.2872 7.2874 7.2874 7.6644 7.6644 7.6684 7.6684 7.8217 7.8217 8.5748 8.5748 8.5915 8.5915 8.6017 8.6017 8.6268 8.6268 8.6344 8.6344 8.6545 8.6545 8.6738 8.6738 8.6971 8.6971 10.1701 10.1701 10.2180 10.2180 10.2314 10.2314 10.2651 10.2652 10.2669 10.2670 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): -7.9662 -7.9662 -7.9459 -7.9459 -7.9221 -7.9221 -7.9044 -7.9044 -7.8625 -7.8625 -7.8391 -7.8391 -7.7997 -7.7997 -7.7722 -7.7722 -7.4613 -7.4613 -7.4343 -7.4343 -7.3841 -7.3841 -7.3541 -7.3541 -7.2977 -7.2977 -7.2741 -7.2741 -7.2437 -7.2437 -7.2173 -7.2173 -3.8064 -3.8064 -3.8018 -3.8018 -3.7975 -3.7975 -3.7939 -3.7939 -3.7799 -3.7799 -3.7755 -3.7755 -3.7702 -3.7702 -3.7659 -3.7659 -3.7652 -3.7652 -3.7611 -3.7611 -3.7573 -3.7573 -3.7530 -3.7530 -3.7433 -3.7433 -3.7389 -3.7389 -3.7293 -3.7293 -3.7159 -3.7159 -3.1896 -3.1896 -3.1844 -3.1844 -3.1798 -3.1798 -3.1765 -3.1765 -3.1625 -3.1625 -3.1581 -3.1581 -3.1485 -3.1485 -3.1352 -3.1352 -3.0774 -3.0774 -3.0727 -3.0727 -3.0685 -3.0685 -3.0648 -3.0648 -3.0507 -3.0507 -3.0464 -3.0464 -3.0387 -3.0387 -3.0367 -3.0367 -3.0337 -3.0337 -3.0292 -3.0292 -3.0257 -3.0257 -3.0235 -3.0235 -3.0117 -3.0117 -3.0073 -3.0073 -2.9976 -2.9976 -2.9844 -2.9844 0.3464 0.3464 0.3827 0.3827 0.4820 0.4820 0.5554 0.5554 0.7367 0.7367 0.8371 0.8371 1.0224 1.0224 1.0880 1.0880 2.3325 2.3325 2.4086 2.4086 2.6265 2.6265 2.7415 2.7415 2.9336 2.9336 3.0029 3.0029 3.0871 3.0871 3.1197 3.1197 3.5337 3.5337 3.5602 3.5602 3.6164 3.6164 3.6175 3.6175 3.6350 3.6350 3.6437 3.6437 3.6622 3.6622 3.6686 3.6686 3.7560 3.7560 3.7704 3.7704 3.7888 3.7888 3.8086 3.8086 3.9574 3.9574 4.0639 4.0639 4.0671 4.0671 4.0830 4.0831 4.1020 4.1020 4.1160 4.1160 4.1464 4.1464 4.1642 4.1642 4.1970 4.1970 4.2263 4.2263 4.2630 4.2630 4.3300 4.3300 4.3365 4.3365 4.3624 4.3624 4.3989 4.3989 4.4192 4.4192 4.4540 4.4540 4.4678 4.4678 4.4861 4.4861 4.5109 4.5109 6.6801 6.6801 6.7539 6.7539 6.9945 6.9945 7.1396 7.1396 7.4291 7.4291 7.5578 7.5578 7.7481 7.7481 7.8051 7.8051 8.5753 8.5753 8.5886 8.5886 8.6075 8.6075 8.6195 8.6195 8.6389 8.6389 8.6541 8.6541 8.6735 8.6735 8.6972 8.6972 10.1701 10.1701 10.2163 10.2163 10.2370 10.2370 10.2520 10.2520 10.2798 10.2799 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): -7.5218 -7.5218 -7.5048 -7.5048 -7.4911 -7.4911 -7.4705 -7.4705 -7.4606 -7.4606 -7.4285 -7.4284 -7.4163 -7.4163 -7.3826 -7.3826 -7.3184 -7.3184 -7.2866 -7.2866 -7.2718 -7.2718 -7.2386 -7.2386 -7.2269 -7.2269 -7.2062 -7.2062 -7.1949 -7.1949 -7.1708 -7.1708 -3.7785 -3.7784 -3.7737 -3.7737 -3.7695 -3.7695 -3.7658 -3.7658 -3.7518 -3.7518 -3.7474 -3.7474 -3.7378 -3.7378 -3.7247 -3.7247 -3.6531 -3.6528 -3.6466 -3.6465 -3.6407 -3.6406 -3.6381 -3.6380 -3.6242 -3.6242 -3.6198 -3.6198 -3.6101 -3.6101 -3.5960 -3.5959 -3.1401 -3.1401 -3.1350 -3.1350 -3.1305 -3.1305 -3.1271 -3.1271 -3.1130 -3.1130 -3.1087 -3.1087 -3.0990 -3.0990 -3.0858 -3.0858 -3.0049 -3.0048 -3.0001 -3.0001 -2.9959 -2.9958 -2.9923 -2.9922 -2.9784 -2.9781 -2.9755 -2.9754 -2.9739 -2.9737 -2.9673 -2.9671 -2.9643 -2.9641 -2.9593 -2.9593 -2.9569 -2.9567 -2.9512 -2.9511 -2.9438 -2.9437 -2.9394 -2.9391 -2.9294 -2.9293 -2.9137 -2.9136 0.3708 0.3719 0.4069 0.4110 0.4368 0.4375 0.4459 0.4471 0.4954 0.4969 0.5115 0.5124 0.5518 0.5564 0.5674 0.5678 1.2947 1.2988 1.3359 1.3534 1.4020 1.4077 1.4265 1.4320 1.5186 1.5238 1.5394 1.5482 1.5903 1.6297 1.6561 1.6570 2.1492 2.1627 2.1966 2.2159 2.2394 2.2515 2.3501 2.3503 2.3984 2.4009 2.5431 2.5513 2.5837 2.6088 2.6855 2.6998 2.9022 2.9148 2.9446 2.9474 2.9691 2.9993 3.0196 3.0209 3.0310 3.0436 3.0871 3.0905 3.1324 3.1423 3.1940 3.2181 3.2907 3.3059 3.3940 3.3963 3.4227 3.4237 3.5090 3.5094 3.5723 3.5743 3.6193 3.6287 3.6442 3.6656 3.6954 3.7063 3.9292 3.9448 3.9851 4.0028 4.0349 4.0428 4.1219 4.1240 4.1883 4.1888 4.2582 4.2613 4.3067 4.3094 4.3417 4.3477 6.7718 6.7746 6.8403 6.8571 6.9249 6.9272 6.9733 6.9753 7.0727 7.0762 7.1312 7.1414 7.1896 7.2058 7.2307 7.2311 9.1493 9.1530 9.1622 9.1631 9.2516 9.2522 9.2726 9.2733 9.3718 9.3723 9.4513 9.4523 9.5194 9.5197 9.5795 9.5808 10.3316 10.3318 10.3824 10.3828 10.3989 10.3998 10.4302 10.4315 10.5773 10.5776 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): -7.5218 -7.5218 -7.5055 -7.5055 -7.4871 -7.4871 -7.4788 -7.4788 -7.4470 -7.4470 -7.4430 -7.4430 -7.4071 -7.4071 -7.3866 -7.3866 -7.3138 -7.3138 -7.2961 -7.2961 -7.2573 -7.2573 -7.2526 -7.2526 -7.2159 -7.2159 -7.2132 -7.2132 -7.1937 -7.1937 -7.1708 -7.1708 -3.7785 -3.7784 -3.7737 -3.7737 -3.7695 -3.7695 -3.7658 -3.7658 -3.7518 -3.7518 -3.7474 -3.7474 -3.7378 -3.7378 -3.7247 -3.7247 -3.6531 -3.6528 -3.6466 -3.6465 -3.6407 -3.6406 -3.6381 -3.6380 -3.6242 -3.6242 -3.6198 -3.6198 -3.6101 -3.6101 -3.5960 -3.5959 -3.1401 -3.1401 -3.1350 -3.1350 -3.1305 -3.1305 -3.1271 -3.1271 -3.1130 -3.1130 -3.1087 -3.1087 -3.0990 -3.0990 -3.0858 -3.0858 -3.0049 -3.0048 -3.0001 -3.0001 -2.9959 -2.9958 -2.9923 -2.9922 -2.9784 -2.9781 -2.9755 -2.9754 -2.9739 -2.9737 -2.9673 -2.9671 -2.9643 -2.9641 -2.9593 -2.9593 -2.9569 -2.9567 -2.9512 -2.9511 -2.9438 -2.9437 -2.9394 -2.9391 -2.9294 -2.9293 -2.9137 -2.9136 0.3707 0.3718 0.4097 0.4140 0.4256 0.4267 0.4649 0.4651 0.4763 0.4767 0.5273 0.5293 0.5424 0.5456 0.5700 0.5714 1.2940 1.2985 1.3396 1.3569 1.3886 1.3949 1.4448 1.4491 1.5007 1.5025 1.5516 1.5674 1.5889 1.6200 1.6566 1.6599 2.1485 2.1622 2.1974 2.2165 2.2419 2.2537 2.3379 2.3390 2.4128 2.4168 2.5277 2.5358 2.5951 2.6209 2.6839 2.6970 2.9031 2.9149 2.9412 2.9502 2.9712 2.9922 3.0122 3.0239 3.0448 3.0492 3.0781 3.0799 3.1319 3.1675 3.1920 3.1934 3.3118 3.3171 3.3708 3.3746 3.4306 3.4320 3.5260 3.5272 3.5526 3.5545 3.6270 3.6377 3.6436 3.6623 3.6945 3.7064 3.9283 3.9443 3.9891 4.0061 4.0285 4.0367 4.1365 4.1379 4.1709 4.1712 4.2742 4.2787 4.2951 4.2966 4.3438 4.3497 6.7698 6.7734 6.8566 6.8768 6.8905 6.8911 7.0265 7.0280 7.0298 7.0310 7.1446 7.1562 7.1860 7.2003 7.2308 7.2320 9.1439 9.1471 9.1758 9.1768 9.2214 9.2222 9.3236 9.3242 9.3342 9.3347 9.4674 9.4683 9.5109 9.5112 9.5809 9.5821 10.3303 10.3313 10.3660 10.3662 10.4092 10.4093 10.4692 10.4706 10.5123 10.5135 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): -7.2306 -7.2288 -7.2279 -7.2262 -7.2254 -7.2243 -7.2228 -7.2217 -7.2208 -7.2204 -7.2192 -7.2182 -7.2178 -7.2166 -7.2163 -7.2137 -7.2051 -7.2025 -7.2024 -7.2019 -7.1997 -7.1993 -7.1968 -7.1942 -7.1911 -7.1885 -7.1885 -7.1858 -7.1781 -7.1769 -7.1755 -7.1743 -3.6853 -3.6852 -3.6799 -3.6799 -3.6750 -3.6750 -3.6723 -3.6719 -3.6604 -3.6600 -3.6583 -3.6578 -3.6558 -3.6558 -3.6548 -3.6535 -3.6515 -3.6500 -3.6479 -3.6473 -3.6443 -3.6438 -3.6339 -3.6333 -3.6322 -3.6309 -3.6296 -3.6276 -3.6198 -3.6193 -3.6069 -3.6069 -3.0363 -3.0361 -3.0299 -3.0299 -3.0238 -3.0238 -3.0222 -3.0222 -3.0082 -3.0081 -3.0061 -3.0058 -3.0041 -3.0038 -3.0012 -3.0012 -2.9970 -2.9965 -2.9941 -2.9941 -2.9933 -2.9927 -2.9816 -2.9813 -2.9792 -2.9787 -2.9748 -2.9740 -2.9652 -2.9647 -2.9638 -2.9637 -2.9590 -2.9589 -2.9546 -2.9544 -2.9517 -2.9517 -2.9512 -2.9509 -2.9372 -2.9369 -2.9329 -2.9324 -2.9232 -2.9229 -2.9102 -2.9101 0.2419 0.2424 0.2820 0.2840 0.2915 0.2937 0.3056 0.3089 0.3104 0.3114 0.3197 0.3247 0.3385 0.3395 0.3443 0.3453 1.2810 1.2824 1.3602 1.3731 1.3864 1.3954 1.4050 1.4051 1.4219 1.4279 1.4446 1.4481 1.4599 1.4628 1.5608 1.5629 1.5654 1.5705 1.6113 1.6716 1.7065 1.7447 1.7467 1.7952 1.7971 1.8066 1.8358 1.8384 1.8557 1.8696 1.9159 1.9159 1.9370 1.9381 2.0132 2.0165 2.0313 2.0334 2.0451 2.0544 2.0682 2.0843 2.0917 2.1247 2.1348 2.1692 2.2128 2.2287 3.1066 3.1236 3.1548 3.2025 3.2252 3.2811 3.3073 3.3487 3.3536 3.3760 3.4227 3.4329 3.4462 3.4630 3.4742 3.4799 3.5653 3.6066 3.6075 3.6220 3.6254 3.6300 3.6310 3.6492 3.7394 3.7879 3.8017 3.8576 3.8740 3.8966 3.9289 3.9304 6.9463 6.9463 7.2096 7.2102 7.2159 7.2234 7.2276 7.2305 7.2554 7.2630 7.2704 7.2747 7.2966 7.3314 7.5194 7.5196 9.6939 9.7151 9.7212 9.7599 9.8369 9.8693 9.9322 9.9647 9.9871 10.0167 10.0260 10.0914 10.1282 10.1512 10.1616 10.1649 10.2460 10.2535 10.2556 10.2674 10.3064 10.3299 10.5262 10.5567 10.6275 10.6500 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): -7.2306 -7.2288 -7.2279 -7.2262 -7.2254 -7.2243 -7.2228 -7.2217 -7.2208 -7.2204 -7.2192 -7.2183 -7.2178 -7.2166 -7.2163 -7.2137 -7.2051 -7.2025 -7.2024 -7.2019 -7.1997 -7.1993 -7.1968 -7.1942 -7.1911 -7.1885 -7.1885 -7.1858 -7.1781 -7.1769 -7.1755 -7.1743 -3.6853 -3.6852 -3.6799 -3.6799 -3.6750 -3.6750 -3.6723 -3.6719 -3.6604 -3.6600 -3.6583 -3.6578 -3.6558 -3.6558 -3.6548 -3.6535 -3.6515 -3.6500 -3.6479 -3.6473 -3.6443 -3.6438 -3.6339 -3.6333 -3.6322 -3.6309 -3.6296 -3.6276 -3.6198 -3.6193 -3.6069 -3.6069 -3.0363 -3.0361 -3.0299 -3.0299 -3.0238 -3.0238 -3.0222 -3.0222 -3.0082 -3.0081 -3.0061 -3.0058 -3.0041 -3.0038 -3.0012 -3.0012 -2.9970 -2.9965 -2.9941 -2.9941 -2.9933 -2.9927 -2.9816 -2.9813 -2.9792 -2.9787 -2.9748 -2.9740 -2.9652 -2.9647 -2.9638 -2.9637 -2.9590 -2.9589 -2.9546 -2.9544 -2.9517 -2.9517 -2.9512 -2.9509 -2.9372 -2.9369 -2.9329 -2.9324 -2.9232 -2.9229 -2.9102 -2.9101 0.2419 0.2424 0.2820 0.2840 0.2915 0.2937 0.3056 0.3090 0.3104 0.3114 0.3197 0.3245 0.3386 0.3397 0.3443 0.3452 1.2811 1.2825 1.3603 1.3700 1.3864 1.3927 1.4049 1.4133 1.4277 1.4278 1.4431 1.4446 1.4574 1.4600 1.5580 1.5644 1.5663 1.5723 1.6211 1.6641 1.6843 1.7615 1.7733 1.7939 1.7953 1.7970 1.8247 1.8380 1.8496 1.8707 1.9161 1.9199 1.9357 1.9377 2.0089 2.0241 2.0319 2.0445 2.0470 2.0594 2.0680 2.0699 2.0913 2.1063 2.1421 2.1819 2.2113 2.2249 3.1085 3.1239 3.1571 3.2029 3.2185 3.2725 3.3057 3.3525 3.3603 3.3858 3.4227 3.4403 3.4462 3.4630 3.4675 3.4698 3.5698 3.5986 3.6079 3.6180 3.6218 3.6336 3.6350 3.6497 3.7477 3.7860 3.8024 3.8575 3.8682 3.8971 3.9287 3.9326 6.9463 6.9463 7.2048 7.2116 7.2242 7.2244 7.2276 7.2333 7.2554 7.2563 7.2617 7.2747 7.3005 7.3346 7.5191 7.5194 9.6999 9.7169 9.7253 9.7609 9.8149 9.8525 9.9178 9.9592 10.0272 10.0434 10.0468 10.0848 10.1258 10.1550 10.1576 10.1808 10.2316 10.2342 10.2562 10.2612 10.2920 10.2959 10.5572 10.5835 10.6310 10.6530 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): -7.5218 -7.5218 -7.5050 -7.5050 -7.4903 -7.4903 -7.4730 -7.4730 -7.4575 -7.4575 -7.4317 -7.4317 -7.4136 -7.4136 -7.3834 -7.3834 -7.3176 -7.3176 -7.2887 -7.2887 -7.2695 -7.2695 -7.2407 -7.2407 -7.2252 -7.2252 -7.2069 -7.2069 -7.1947 -7.1947 -7.1708 -7.1708 -3.7785 -3.7784 -3.7737 -3.7737 -3.7695 -3.7695 -3.7658 -3.7658 -3.7518 -3.7518 -3.7474 -3.7474 -3.7378 -3.7378 -3.7247 -3.7247 -3.6531 -3.6528 -3.6466 -3.6465 -3.6407 -3.6406 -3.6381 -3.6380 -3.6242 -3.6242 -3.6198 -3.6198 -3.6101 -3.6101 -3.5960 -3.5959 -3.1401 -3.1401 -3.1350 -3.1350 -3.1305 -3.1305 -3.1271 -3.1271 -3.1130 -3.1130 -3.1087 -3.1087 -3.0990 -3.0990 -3.0858 -3.0858 -3.0049 -3.0048 -3.0001 -3.0001 -2.9959 -2.9958 -2.9923 -2.9922 -2.9784 -2.9781 -2.9755 -2.9754 -2.9739 -2.9737 -2.9673 -2.9671 -2.9643 -2.9641 -2.9593 -2.9593 -2.9569 -2.9567 -2.9512 -2.9511 -2.9438 -2.9437 -2.9395 -2.9391 -2.9294 -2.9293 -2.9137 -2.9136 0.3708 0.3718 0.4085 0.4126 0.4291 0.4303 0.4559 0.4566 0.4861 0.4870 0.5193 0.5208 0.5483 0.5522 0.5687 0.5696 1.2930 1.2979 1.3467 1.3653 1.3755 1.3810 1.4643 1.4660 1.4876 1.4876 1.5529 1.5678 1.5905 1.6248 1.6561 1.6572 2.1496 2.1621 2.1887 2.2110 2.2719 2.2800 2.2982 2.3016 2.4581 2.4654 2.4855 2.4909 2.6133 2.6466 2.6794 2.6846 2.9029 2.9150 2.9390 2.9476 2.9796 2.9959 3.0115 3.0158 3.0381 3.0439 3.0951 3.1008 3.1175 3.1386 3.1989 3.2117 3.3081 3.3161 3.3615 3.3655 3.4613 3.4639 3.4833 3.4841 3.5890 3.5915 3.6062 3.6128 3.6471 3.6728 3.6956 3.7041 3.9332 3.9456 3.9708 3.9930 4.0684 4.0731 4.0871 4.0913 4.2157 4.2164 4.2368 4.2398 4.3147 4.3173 4.3391 4.3453 6.7708 6.7740 6.8445 6.8609 6.9175 6.9204 6.9765 6.9780 7.0797 7.0840 7.1216 7.1302 7.1947 7.2183 7.2231 7.2292 9.1400 9.1434 9.1854 9.1855 9.2202 9.2218 9.2889 9.2894 9.3888 9.3895 9.4267 9.4275 9.5324 9.5326 9.5755 9.5769 10.3308 10.3309 10.3720 10.3742 10.4121 10.4132 10.4423 10.4430 10.5286 10.5300 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 6.0117 ev ! total energy = -1337.98857778 Ry Harris-Foulkes estimate = -1337.98857779 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.86646419 Ry hartree contribution = 374.20567963 Ry xc contribution = -436.09497775 Ry ewald contribution = -774.23281547 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdI2.save init_run : 16.90s CPU 13.47s WALL ( 1 calls) electrons : 677.68s CPU 534.43s WALL ( 1 calls) Called by init_run: wfcinit : 10.01s CPU 7.96s WALL ( 1 calls) potinit : 1.04s CPU 0.91s WALL ( 1 calls) Called by electrons: c_bands : 411.50s CPU 379.10s WALL ( 13 calls) sum_band : 227.72s CPU 126.16s WALL ( 13 calls) v_of_rho : 2.88s CPU 1.55s WALL ( 13 calls) v_h : 0.20s CPU 0.10s WALL ( 13 calls) v_xc : 2.67s CPU 1.44s WALL ( 13 calls) newd : 36.46s CPU 28.11s WALL ( 13 calls) mix_rho : 0.90s CPU 0.72s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.16s CPU 1.14s WALL ( 189 calls) cegterg : 384.28s CPU 365.01s WALL ( 91 calls) Called by sum_band: sum_band:bec : 9.71s CPU 4.95s WALL ( 91 calls) addusdens : 43.21s CPU 30.58s WALL ( 13 calls) Called by *egterg: h_psi : 214.36s CPU 192.90s WALL ( 601 calls) s_psi : 30.19s CPU 30.24s WALL ( 601 calls) g_psi : 0.44s CPU 0.47s WALL ( 503 calls) cdiaghg : 92.30s CPU 93.66s WALL ( 587 calls) cegterg:over : 19.97s CPU 19.92s WALL ( 503 calls) cegterg:upda : 16.44s CPU 16.85s WALL ( 503 calls) cegterg:last : 6.26s CPU 6.27s WALL ( 91 calls) cdiaghg:chol : 6.34s CPU 6.47s WALL ( 587 calls) cdiaghg:inve : 4.81s CPU 4.87s WALL ( 587 calls) cdiaghg:para : 9.66s CPU 9.77s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 161.07s CPU 139.80s WALL ( 601 calls) h_psi:vnl : 51.94s CPU 52.05s WALL ( 601 calls) add_vuspsi : 25.85s CPU 26.02s WALL ( 601 calls) General routines calbec : 53.37s CPU 39.91s WALL ( 692 calls) fft : 6.13s CPU 3.80s WALL ( 397 calls) ffts : 0.38s CPU 0.21s WALL ( 104 calls) fftw : 104.11s CPU 72.23s WALL ( 297348 calls) interpolate : 1.80s CPU 0.95s WALL ( 104 calls) Parallel routines fft_scatter : 62.57s CPU 48.60s WALL ( 297849 calls) PWSCF : 11m42.56s CPU 9m21.88s WALL This run was terminated on: 0:37:13 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=