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 16.2 secs per-process dynamical memory: 6.6 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 = 7.7 total cpu time spent up to now is 106.4 secs total energy = -1337.91156069 Ry Harris-Foulkes estimate = -1338.05539035 Ry estimated scf accuracy < 0.27692194 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 147.8 secs total energy = -1337.95176452 Ry Harris-Foulkes estimate = -1338.02348531 Ry estimated scf accuracy < 0.11683651 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-05, avg # of iterations = 3.0 total cpu time spent up to now is 187.8 secs total energy = -1337.98418363 Ry Harris-Foulkes estimate = -1337.99382980 Ry estimated scf accuracy < 0.02075496 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 10.6 total cpu time spent up to now is 234.8 secs total energy = -1337.98845306 Ry Harris-Foulkes estimate = -1337.99001348 Ry estimated scf accuracy < 0.00334935 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.61E-06, avg # of iterations = 13.1 total cpu time spent up to now is 293.0 secs total energy = -1337.98872698 Ry Harris-Foulkes estimate = -1337.99010347 Ry estimated scf accuracy < 0.00439883 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 12.7 total cpu time spent up to now is 343.0 secs total energy = -1337.98944814 Ry Harris-Foulkes estimate = -1337.98949692 Ry estimated scf accuracy < 0.00016280 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 7.9 total cpu time spent up to now is 381.4 secs total energy = -1337.98946980 Ry Harris-Foulkes estimate = -1337.98947777 Ry estimated scf accuracy < 0.00001874 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 415.8 secs total energy = -1337.98947537 Ry Harris-Foulkes estimate = -1337.98947773 Ry estimated scf accuracy < 0.00000865 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 445.9 secs total energy = -1337.98947659 Ry Harris-Foulkes estimate = -1337.98947691 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 481.8 secs total energy = -1337.98947676 Ry Harris-Foulkes estimate = -1337.98947691 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 512.1 secs total energy = -1337.98947682 Ry Harris-Foulkes estimate = -1337.98947684 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 547.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9537 -7.9537 -7.9325 -7.9325 -7.9196 -7.9196 -7.8754 -7.8754 -7.8714 -7.8714 -7.8066 -7.8066 -7.8015 -7.8015 -7.7574 -7.7574 -7.4539 -7.4539 -7.4065 -7.4065 -7.3964 -7.3964 -7.3144 -7.3144 -7.3104 -7.3104 -7.2443 -7.2443 -7.2389 -7.2389 -7.2046 -7.2046 -3.7996 -3.7996 -3.7955 -3.7955 -3.7901 -3.7901 -3.7867 -3.7867 -3.7773 -3.7773 -3.7725 -3.7725 -3.7645 -3.7645 -3.7626 -3.7626 -3.7602 -3.7602 -3.7550 -3.7550 -3.7509 -3.7509 -3.7489 -3.7489 -3.7418 -3.7418 -3.7370 -3.7370 -3.7271 -3.7271 -3.7130 -3.7130 -3.1810 -3.1810 -3.1761 -3.1761 -3.1715 -3.1715 -3.1669 -3.1669 -3.1581 -3.1581 -3.1533 -3.1533 -3.1434 -3.1434 -3.1294 -3.1294 -3.0718 -3.0718 -3.0678 -3.0678 -3.0623 -3.0623 -3.0587 -3.0587 -3.0493 -3.0493 -3.0446 -3.0446 -3.0347 -3.0347 -3.0345 -3.0345 -3.0298 -3.0298 -3.0250 -3.0250 -3.0207 -3.0207 -3.0206 -3.0206 -3.0116 -3.0116 -3.0068 -3.0068 -2.9970 -2.9970 -2.9829 -2.9829 0.3284 0.3284 0.4063 0.4063 0.4166 0.4166 0.6315 0.6315 0.6348 0.6348 0.9308 0.9308 0.9367 0.9367 1.1134 1.1134 2.2858 2.2858 2.4943 2.4943 2.5006 2.5006 2.8434 2.8434 2.8456 2.8456 3.0578 3.0578 3.0638 3.0638 3.1315 3.1315 3.5237 3.5237 3.5686 3.5686 3.5791 3.5791 3.6214 3.6214 3.6377 3.6377 3.6466 3.6466 3.6602 3.6602 3.6671 3.6671 3.7764 3.7764 3.7862 3.7862 3.8053 3.8053 3.8770 3.8770 3.8788 3.8788 4.0704 4.0704 4.0863 4.0863 4.0981 4.0981 4.1277 4.1277 4.1339 4.1339 4.1717 4.1717 4.1768 4.1768 4.1784 4.1784 4.1837 4.1837 4.2226 4.2226 4.3559 4.3559 4.3595 4.3595 4.3940 4.3940 4.4062 4.4062 4.4544 4.4544 4.4591 4.4591 4.4950 4.4950 4.5011 4.5011 4.5281 4.5281 6.6269 6.6269 6.8365 6.8365 6.8393 6.8393 7.2693 7.2693 7.2732 7.2732 7.6563 7.6563 7.6589 7.6589 7.8158 7.8158 8.5962 8.5962 8.6106 8.6106 8.6152 8.6152 8.6448 8.6448 8.6586 8.6586 8.6725 8.6725 8.6880 8.6880 8.7124 8.7124 10.1938 10.1938 10.2184 10.2184 10.2481 10.2482 10.2761 10.2762 10.2928 10.2929 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): -7.9532 -7.9532 -7.9361 -7.9361 -7.9109 -7.9109 -7.8936 -7.8936 -7.8507 -7.8507 -7.8270 -7.8270 -7.7861 -7.7861 -7.7606 -7.7606 -7.4493 -7.4493 -7.4247 -7.4247 -7.3724 -7.3724 -7.3422 -7.3422 -7.2848 -7.2848 -7.2608 -7.2608 -7.2296 -7.2296 -7.2056 -7.2056 -3.7996 -3.7996 -3.7955 -3.7955 -3.7901 -3.7901 -3.7867 -3.7867 -3.7773 -3.7773 -3.7725 -3.7725 -3.7645 -3.7645 -3.7626 -3.7626 -3.7602 -3.7602 -3.7550 -3.7550 -3.7509 -3.7509 -3.7489 -3.7489 -3.7418 -3.7418 -3.7370 -3.7370 -3.7271 -3.7271 -3.7130 -3.7130 -3.1810 -3.1810 -3.1761 -3.1761 -3.1715 -3.1715 -3.1669 -3.1669 -3.1581 -3.1581 -3.1533 -3.1533 -3.1434 -3.1434 -3.1294 -3.1294 -3.0718 -3.0718 -3.0678 -3.0678 -3.0623 -3.0623 -3.0587 -3.0587 -3.0493 -3.0493 -3.0446 -3.0446 -3.0347 -3.0347 -3.0345 -3.0345 -3.0298 -3.0298 -3.0250 -3.0250 -3.0207 -3.0207 -3.0206 -3.0206 -3.0116 -3.0116 -3.0068 -3.0068 -2.9970 -2.9970 -2.9829 -2.9829 0.3356 0.3356 0.3695 0.3695 0.4713 0.4713 0.5458 0.5458 0.7302 0.7302 0.8326 0.8326 1.0232 1.0232 1.0899 1.0899 2.3132 2.3132 2.3914 2.3914 2.6173 2.6173 2.7364 2.7364 2.9355 2.9355 3.0074 3.0074 3.0956 3.0956 3.1263 3.1263 3.5270 3.5270 3.5503 3.5503 3.6059 3.6059 3.6218 3.6218 3.6341 3.6341 3.6384 3.6384 3.6594 3.6594 3.6670 3.6670 3.7769 3.7769 3.7886 3.7886 3.8061 3.8061 3.8254 3.8254 3.9636 3.9636 4.0676 4.0676 4.0706 4.0706 4.0845 4.0845 4.1028 4.1028 4.1170 4.1170 4.1470 4.1470 4.1643 4.1643 4.1940 4.1940 4.2205 4.2205 4.2668 4.2668 4.3335 4.3335 4.3623 4.3623 4.3842 4.3842 4.4198 4.4198 4.4384 4.4384 4.4731 4.4731 4.4872 4.4872 4.5046 4.5046 4.5279 4.5279 6.6526 6.6526 6.7274 6.7274 6.9730 6.9730 7.1209 7.1209 7.4157 7.4157 7.5467 7.5467 7.7414 7.7414 7.7984 7.7984 8.5970 8.5970 8.6063 8.6063 8.6208 8.6208 8.6400 8.6400 8.6635 8.6635 8.6702 8.6702 8.6879 8.6879 8.7125 8.7125 10.1939 10.1939 10.2176 10.2176 10.2518 10.2519 10.2687 10.2687 10.3020 10.3020 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): -7.5192 -7.5187 -7.5049 -7.5044 -7.4926 -7.4920 -7.4712 -7.4705 -7.4666 -7.4659 -7.4357 -7.4346 -7.4309 -7.4300 -7.4017 -7.4005 -7.2744 -7.2731 -7.2501 -7.2492 -7.2394 -7.2383 -7.2070 -7.2063 -7.2029 -7.2022 -7.1789 -7.1783 -7.1717 -7.1711 -7.1480 -7.1475 -3.7735 -3.7718 -3.7694 -3.7676 -3.7640 -3.7623 -3.7604 -3.7586 -3.7510 -3.7493 -3.7463 -3.7445 -3.7364 -3.7346 -3.7225 -3.7207 -3.6518 -3.6503 -3.6446 -3.6431 -3.6420 -3.6406 -3.6345 -3.6330 -3.6270 -3.6255 -3.6223 -3.6209 -3.6124 -3.6109 -3.5974 -3.5960 -3.1342 -3.1321 -3.1293 -3.1274 -3.1248 -3.1227 -3.1202 -3.1183 -3.1113 -3.1093 -3.1065 -3.1045 -3.0967 -3.0947 -3.0826 -3.0807 -3.0022 -3.0000 -2.9980 -2.9959 -2.9928 -2.9905 -2.9891 -2.9868 -2.9798 -2.9775 -2.9749 -2.9745 -2.9723 -2.9719 -2.9653 -2.9647 -2.9628 -2.9627 -2.9620 -2.9601 -2.9522 -2.9513 -2.9501 -2.9492 -2.9460 -2.9439 -2.9413 -2.9398 -2.9315 -2.9294 -2.9150 -2.9131 0.3782 0.4005 0.4044 0.4283 0.4293 0.4511 0.4646 0.4812 0.4952 0.5065 0.5334 0.5409 0.5659 0.5698 0.5770 0.6078 1.3003 1.3305 1.3393 1.3728 1.3810 1.4037 1.4443 1.4864 1.5061 1.5204 1.5501 1.5828 1.6229 1.6316 1.6614 1.7155 2.1332 2.1732 2.1816 2.2196 2.2206 2.2534 2.3580 2.3617 2.3721 2.3962 2.5640 2.5641 2.5931 2.6029 2.6963 2.7187 2.9087 2.9263 2.9283 2.9694 2.9861 3.0169 3.0202 3.0356 3.0553 3.0608 3.1049 3.1057 3.1388 3.1446 3.2004 3.2225 3.3073 3.3078 3.3899 3.3915 3.4221 3.4243 3.5269 3.5396 3.5457 3.5521 3.6302 3.6480 3.6488 3.6687 3.6964 3.7141 3.9249 3.9401 3.9894 3.9996 4.0204 4.0295 4.1454 4.1489 4.1608 4.1642 4.2816 4.2850 4.2924 4.2948 4.3473 4.3495 6.7432 6.7523 6.8196 6.8260 6.8628 6.8719 6.9858 6.9954 7.0261 7.0350 7.1403 7.1448 7.1691 7.1798 7.2090 7.2217 9.1279 9.1292 9.1840 9.1843 9.1912 9.1936 9.3028 9.3029 9.3377 9.3408 9.4651 9.4662 9.4887 9.4889 9.5683 9.5684 10.3210 10.3217 10.3457 10.3506 10.3845 10.3899 10.4504 10.4531 10.5041 10.5107 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): -7.5191 -7.5186 -7.5056 -7.5051 -7.4898 -7.4892 -7.4787 -7.4781 -7.4571 -7.4563 -7.4450 -7.4441 -7.4249 -7.4238 -7.4025 -7.4014 -7.2730 -7.2719 -7.2555 -7.2544 -7.2309 -7.2301 -7.2177 -7.2169 -7.1934 -7.1928 -7.1834 -7.1828 -7.1701 -7.1696 -7.1480 -7.1475 -3.7735 -3.7718 -3.7694 -3.7676 -3.7640 -3.7623 -3.7604 -3.7586 -3.7510 -3.7493 -3.7463 -3.7445 -3.7364 -3.7346 -3.7225 -3.7207 -3.6518 -3.6503 -3.6446 -3.6431 -3.6420 -3.6406 -3.6345 -3.6330 -3.6270 -3.6255 -3.6223 -3.6209 -3.6124 -3.6109 -3.5974 -3.5960 -3.1342 -3.1321 -3.1293 -3.1274 -3.1248 -3.1227 -3.1202 -3.1183 -3.1113 -3.1093 -3.1065 -3.1045 -3.0967 -3.0947 -3.0826 -3.0807 -3.0022 -3.0000 -2.9980 -2.9959 -2.9928 -2.9905 -2.9891 -2.9868 -2.9798 -2.9775 -2.9749 -2.9745 -2.9723 -2.9719 -2.9653 -2.9647 -2.9629 -2.9628 -2.9619 -2.9601 -2.9522 -2.9513 -2.9501 -2.9492 -2.9460 -2.9438 -2.9413 -2.9398 -2.9315 -2.9294 -2.9150 -2.9131 0.3785 0.4008 0.4026 0.4268 0.4352 0.4516 0.4588 0.4790 0.4958 0.5179 0.5248 0.5494 0.5520 0.5674 0.5888 0.6048 1.3020 1.3317 1.3328 1.3676 1.3885 1.4243 1.4287 1.4685 1.5045 1.5400 1.5539 1.5845 1.6090 1.6320 1.6646 1.7163 2.1349 2.1699 2.1729 2.2161 2.2496 2.2735 2.2978 2.3183 2.4362 2.4487 2.5115 2.5118 2.6303 2.6424 2.6875 2.7069 2.9080 2.9259 2.9287 2.9683 2.9932 3.0135 3.0156 3.0395 3.0522 3.0629 3.1038 3.1039 3.1420 3.1544 3.1932 3.2104 3.3235 3.3244 3.3610 3.3665 3.4535 3.4605 3.4884 3.4940 3.5793 3.5870 3.6102 3.6331 3.6590 3.6750 3.6942 3.7134 3.9294 3.9431 3.9697 3.9835 4.0541 4.0601 4.0986 4.1043 4.2040 4.2068 4.2507 4.2516 4.3139 4.3140 4.3440 4.3463 6.7463 6.7549 6.8032 6.8121 6.8938 6.9004 6.9507 6.9525 7.0641 7.0649 7.1194 7.1238 7.1803 7.1901 7.2067 7.2196 9.1317 9.1356 9.1572 9.1622 9.2254 9.2258 9.2714 9.2727 9.3669 9.3687 9.4354 9.4365 9.5110 9.5114 9.5640 9.5641 10.3199 10.3209 10.3471 10.3543 10.3857 10.3878 10.4352 10.4396 10.5336 10.5386 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): -7.2794 -7.2768 -7.2758 -7.2732 -7.2701 -7.2696 -7.2675 -7.2669 -7.2601 -7.2574 -7.2512 -7.2485 -7.2456 -7.2429 -7.2306 -7.2279 -7.1514 -7.1488 -7.1460 -7.1435 -7.1417 -7.1391 -7.1357 -7.1333 -7.1271 -7.1263 -7.1246 -7.1239 -7.1124 -7.1099 -7.1016 -7.0991 -3.6878 -3.6822 -3.6784 -3.6764 -3.6733 -3.6710 -3.6669 -3.6649 -3.6618 -3.6616 -3.6597 -3.6581 -3.6542 -3.6531 -3.6524 -3.6514 -3.6503 -3.6492 -3.6469 -3.6447 -3.6413 -3.6393 -3.6385 -3.6361 -3.6352 -3.6318 -3.6281 -3.6247 -3.6231 -3.6172 -3.6115 -3.6034 -3.0423 -3.0347 -3.0329 -3.0258 -3.0217 -3.0183 -3.0143 -3.0136 -3.0124 -3.0065 -3.0037 -3.0030 -3.0008 -2.9998 -2.9987 -2.9964 -2.9939 -2.9931 -2.9914 -2.9903 -2.9900 -2.9875 -2.9843 -2.9799 -2.9782 -2.9768 -2.9730 -2.9703 -2.9672 -2.9655 -2.9635 -2.9630 -2.9577 -2.9560 -2.9541 -2.9525 -2.9512 -2.9492 -2.9466 -2.9447 -2.9426 -2.9403 -2.9335 -2.9300 -2.9283 -2.9189 -2.9166 -2.9050 0.2597 0.2737 0.3013 0.3112 0.3129 0.3159 0.3260 0.3310 0.3454 0.3528 0.3558 0.3577 0.3705 0.3775 0.3869 0.3958 1.2829 1.2886 1.3510 1.3618 1.3651 1.3853 1.4085 1.4098 1.4468 1.4562 1.4625 1.4874 1.4915 1.4980 1.5574 1.5667 1.6011 1.6021 1.6480 1.6748 1.7034 1.7344 1.7849 1.7928 1.8213 1.8422 1.8520 1.8592 1.8777 1.8914 1.9017 1.9084 1.9636 1.9730 2.0002 2.0199 2.0519 2.0590 2.0607 2.0629 2.0899 2.1025 2.1039 2.1275 2.1713 2.1913 2.2165 2.2808 3.1130 3.1333 3.1401 3.1833 3.2176 3.2305 3.2728 3.3569 3.3611 3.3735 3.3908 3.4137 3.4159 3.4265 3.4622 3.5086 3.5478 3.5627 3.5750 3.5981 3.6052 3.6068 3.6509 3.7383 3.7433 3.8047 3.8393 3.8439 3.8595 3.8755 3.9049 3.9399 6.9738 6.9816 6.9949 7.0042 7.1672 7.1749 7.1904 7.2095 7.2096 7.2207 7.2425 7.2694 7.3856 7.3913 7.4126 7.4231 9.6377 9.6451 9.7384 9.7689 9.7708 9.7932 9.8538 9.9194 9.9306 9.9524 9.9942 10.0448 10.0623 10.0627 10.1169 10.1658 10.2018 10.2149 10.2220 10.2514 10.4492 10.4609 10.4659 10.4830 10.5435 10.5594 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): -7.2794 -7.2768 -7.2759 -7.2732 -7.2701 -7.2696 -7.2675 -7.2669 -7.2601 -7.2574 -7.2512 -7.2485 -7.2456 -7.2429 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1.5730 1.5926 1.5977 1.6598 1.6768 1.7115 1.7143 1.7899 1.8012 1.8187 1.8340 1.8471 1.8759 1.8780 1.8838 1.8935 1.9153 1.9623 1.9766 1.9994 2.0167 2.0470 2.0482 2.0621 2.0874 2.0945 2.0993 2.1037 2.1269 2.1524 2.1907 2.2317 2.2761 3.1135 3.1351 3.1422 3.1834 3.2176 3.2241 3.2647 3.3560 3.3609 3.3845 3.4013 3.4139 3.4185 3.4266 3.4622 3.4985 3.5445 3.5529 3.5750 3.5972 3.6067 3.6079 3.6572 3.7386 3.7504 3.8043 3.8373 3.8439 3.8523 3.8756 3.9081 3.9404 6.9740 6.9816 6.9949 7.0039 7.1672 7.1754 7.1904 7.2092 7.2096 7.2207 7.2428 7.2687 7.3868 7.3913 7.4126 7.4223 9.6416 9.6527 9.7399 9.7475 9.7688 9.7776 9.8501 9.9246 9.9641 9.9800 9.9981 10.0349 10.0587 10.0588 10.1194 10.1701 10.1874 10.2020 10.2168 10.2210 10.4496 10.4638 10.4912 10.5118 10.5420 10.5593 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): -7.5191 -7.5186 -7.5056 -7.5051 -7.4898 -7.4892 -7.4787 -7.4781 -7.4571 -7.4563 -7.4450 -7.4441 -7.4249 -7.4238 -7.4025 -7.4014 -7.2730 -7.2719 -7.2555 -7.2543 -7.2310 -7.2301 -7.2177 -7.2169 -7.1935 -7.1928 -7.1834 -7.1828 -7.1701 -7.1696 -7.1480 -7.1475 -3.7735 -3.7718 -3.7694 -3.7676 -3.7640 -3.7623 -3.7604 -3.7586 -3.7510 -3.7493 -3.7463 -3.7445 -3.7364 -3.7346 -3.7225 -3.7207 -3.6518 -3.6503 -3.6446 -3.6431 -3.6420 -3.6406 -3.6345 -3.6330 -3.6270 -3.6255 -3.6223 -3.6209 -3.6124 -3.6109 -3.5974 -3.5960 -3.1342 -3.1321 -3.1293 -3.1274 -3.1248 -3.1227 -3.1202 -3.1183 -3.1113 -3.1093 -3.1065 -3.1045 -3.0967 -3.0947 -3.0826 -3.0807 -3.0022 -3.0000 -2.9980 -2.9959 -2.9928 -2.9905 -2.9891 -2.9868 -2.9798 -2.9775 -2.9749 -2.9745 -2.9723 -2.9719 -2.9653 -2.9647 -2.9628 -2.9627 -2.9620 -2.9601 -2.9522 -2.9513 -2.9501 -2.9492 -2.9460 -2.9438 -2.9413 -2.9398 -2.9315 -2.9294 -2.9150 -2.9131 0.3784 0.4008 0.4028 0.4271 0.4347 0.4521 0.4581 0.4797 0.4958 0.5177 0.5249 0.5489 0.5523 0.5672 0.5893 0.6045 1.3017 1.3321 1.3325 1.3703 1.3866 1.4227 1.4263 1.4737 1.5032 1.5401 1.5559 1.5854 1.6007 1.6316 1.6735 1.7124 2.1337 2.1730 2.1733 2.2153 2.2431 2.2737 2.3036 2.3200 2.4351 2.4444 2.5101 2.5157 2.6279 2.6462 2.6889 2.7044 2.9066 2.9287 2.9291 2.9676 2.9862 3.0100 3.0203 3.0486 3.0655 3.0673 3.0826 3.0875 3.1476 3.1720 3.1967 3.2005 3.3183 3.3243 3.3678 3.3683 3.4437 3.4477 3.5008 3.5078 3.5717 3.5844 3.6138 3.6287 3.6585 3.6795 3.6944 3.7120 3.9284 3.9435 3.9724 3.9831 4.0492 4.0579 4.1027 4.1076 4.2044 4.2054 4.2486 4.2497 4.3164 4.3174 4.3426 4.3446 6.7451 6.7540 6.8069 6.8149 6.8881 6.8958 6.9533 6.9553 7.0673 7.0692 7.1153 7.1156 7.1835 7.1971 7.2053 7.2160 9.1320 9.1340 9.1609 9.1630 9.2223 9.2231 9.2703 9.2714 9.3765 9.3787 9.4253 9.4263 9.5142 9.5146 9.5635 9.5637 10.3201 10.3208 10.3455 10.3498 10.3914 10.3940 10.4321 10.4371 10.5434 10.5497 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 5.9447 ev ! total energy = -1337.98947683 Ry Harris-Foulkes estimate = -1337.98947684 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -496.33109216 Ry hartree contribution = 371.44920080 Ry xc contribution = -436.03915282 Ry ewald contribution = -777.06843265 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdI2.save init_run : 16.78s CPU 13.43s WALL ( 1 calls) electrons : 671.68s CPU 531.29s WALL ( 1 calls) Called by init_run: wfcinit : 9.96s CPU 7.92s WALL ( 1 calls) potinit : 1.07s CPU 1.01s WALL ( 1 calls) Called by electrons: c_bands : 411.91s CPU 379.40s WALL ( 13 calls) sum_band : 221.82s CPU 123.31s WALL ( 13 calls) v_of_rho : 2.98s CPU 1.59s WALL ( 13 calls) v_h : 0.23s CPU 0.11s WALL ( 13 calls) v_xc : 2.75s CPU 1.48s WALL ( 13 calls) newd : 35.46s CPU 27.17s WALL ( 13 calls) mix_rho : 0.92s CPU 0.75s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.17s CPU 1.14s WALL ( 189 calls) cegterg : 384.70s CPU 365.31s WALL ( 91 calls) Called by sum_band: sum_band:bec : 9.76s CPU 4.94s WALL ( 91 calls) addusdens : 41.25s CPU 29.89s WALL ( 13 calls) Called by *egterg: h_psi : 210.69s CPU 188.82s WALL ( 621 calls) s_psi : 30.11s CPU 30.04s WALL ( 621 calls) g_psi : 0.41s CPU 0.47s WALL ( 523 calls) cdiaghg : 96.66s CPU 98.20s WALL ( 607 calls) cegterg:over : 19.90s CPU 19.85s WALL ( 523 calls) cegterg:upda : 16.34s CPU 16.83s WALL ( 523 calls) cegterg:last : 6.08s CPU 6.16s WALL ( 91 calls) cdiaghg:chol : 6.60s CPU 6.79s WALL ( 607 calls) cdiaghg:inve : 4.99s CPU 5.11s WALL ( 607 calls) cdiaghg:para : 10.07s CPU 10.18s WALL ( 1214 calls) Called by h_psi: h_psi:vloc : 158.45s CPU 136.53s WALL ( 621 calls) h_psi:vnl : 50.96s CPU 51.25s WALL ( 621 calls) add_vuspsi : 25.38s CPU 25.60s WALL ( 621 calls) General routines calbec : 52.72s CPU 39.46s WALL ( 712 calls) fft : 5.58s CPU 3.33s WALL ( 397 calls) ffts : 0.44s CPU 0.23s WALL ( 104 calls) fftw : 102.94s CPU 71.04s WALL ( 295892 calls) interpolate : 2.05s CPU 1.07s WALL ( 104 calls) Parallel routines fft_scatter : 61.76s CPU 47.37s WALL ( 296393 calls) PWSCF : 11m36.45s CPU 9m16.42s WALL This run was terminated on: 0:37: 8 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=