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 = 5744.9636 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.012438 celldm(2)= 1.000000 celldm(3)= 12.896224 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 12.896224 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.077542 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.0258474), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.0258474), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.0258474), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.0258474), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 1567281 G-vectors FFT dimensions: ( 72, 72, 864) Smooth grid: 181989 G-vectors FFT dimensions: ( 32, 32, 405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.07 Mb ( 1328, 250) NL pseudopotentials 8.27 Mb ( 664, 816) Each V/rho on FFT grid 1.90 Mb ( 124416) Each G-vector array 0.33 Mb ( 43537) G-vector shells 0.16 Mb ( 20511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.26 Mb ( 1328, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 6.23 Mb ( 816, 2, 250) Arrays for rho mixing 15.19 Mb ( 124416, 8) Initial potential from superposition of free atoms starting charge 207.96782, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 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 = 6.6 total cpu time spent up to now is 103.4 secs total energy = -1337.90969112 Ry Harris-Foulkes estimate = -1338.05390670 Ry estimated scf accuracy < 0.27711399 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 145.0 secs total energy = -1337.94958769 Ry Harris-Foulkes estimate = -1338.02240240 Ry estimated scf accuracy < 0.11883938 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 4.4 total cpu time spent up to now is 189.0 secs total energy = -1337.98280159 Ry Harris-Foulkes estimate = -1337.99222422 Ry estimated scf accuracy < 0.02041988 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-06, avg # of iterations = 7.4 total cpu time spent up to now is 230.8 secs total energy = -1337.98736312 Ry Harris-Foulkes estimate = -1337.98827003 Ry estimated scf accuracy < 0.00217720 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 11.4 total cpu time spent up to now is 286.7 secs total energy = -1337.98767527 Ry Harris-Foulkes estimate = -1337.98803624 Ry estimated scf accuracy < 0.00080303 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-07, avg # of iterations = 11.0 total cpu time spent up to now is 332.8 secs total energy = -1337.98784928 Ry Harris-Foulkes estimate = -1337.98800615 Ry estimated scf accuracy < 0.00055112 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 9.0 total cpu time spent up to now is 372.4 secs total energy = -1337.98791934 Ry Harris-Foulkes estimate = -1337.98792250 Ry estimated scf accuracy < 0.00000575 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 3.7 total cpu time spent up to now is 416.7 secs total energy = -1337.98792223 Ry Harris-Foulkes estimate = -1337.98792679 Ry estimated scf accuracy < 0.00001610 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 448.1 secs total energy = -1337.98792432 Ry Harris-Foulkes estimate = -1337.98792450 Ry estimated scf accuracy < 0.00000067 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 2.7 total cpu time spent up to now is 480.7 secs total energy = -1337.98792434 Ry Harris-Foulkes estimate = -1337.98792440 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-11, avg # of iterations = 3.0 total cpu time spent up to now is 515.9 secs total energy = -1337.98792437 Ry Harris-Foulkes estimate = -1337.98792438 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 2.3 total cpu time spent up to now is 548.2 secs total energy = -1337.98792438 Ry Harris-Foulkes estimate = -1337.98792439 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 578.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9580 -7.9580 -7.9376 -7.9376 -7.9363 -7.9363 -7.8865 -7.8865 -7.8828 -7.8828 -7.8154 -7.8154 -7.8149 -7.8149 -7.7746 -7.7746 -7.4603 -7.4603 -7.4125 -7.4125 -7.4120 -7.4120 -7.3257 -7.3257 -7.3221 -7.3221 -7.2530 -7.2530 -7.2522 -7.2522 -7.2242 -7.2242 -3.7952 -3.7952 -3.7904 -3.7904 -3.7861 -3.7861 -3.7860 -3.7860 -3.7822 -3.7822 -3.7815 -3.7815 -3.7768 -3.7768 -3.7732 -3.7732 -3.7590 -3.7590 -3.7539 -3.7539 -3.7499 -3.7499 -3.7495 -3.7495 -3.7452 -3.7452 -3.7449 -3.7449 -3.7403 -3.7403 -3.7363 -3.7363 -3.1784 -3.1784 -3.1731 -3.1731 -3.1693 -3.1693 -3.1686 -3.1686 -3.1642 -3.1642 -3.1640 -3.1640 -3.1595 -3.1595 -3.1552 -3.1552 -3.0662 -3.0662 -3.0613 -3.0613 -3.0571 -3.0571 -3.0569 -3.0569 -3.0529 -3.0529 -3.0523 -3.0523 -3.0477 -3.0477 -3.0440 -3.0440 -3.0275 -3.0275 -3.0223 -3.0223 -3.0184 -3.0184 -3.0179 -3.0179 -3.0135 -3.0135 -3.0133 -3.0133 -3.0087 -3.0087 -3.0045 -3.0045 0.3413 0.3413 0.4205 0.4205 0.4208 0.4208 0.6392 0.6392 0.6425 0.6425 0.9375 0.9375 0.9376 0.9376 1.1123 1.1123 2.3073 2.3073 2.5116 2.5116 2.5117 2.5117 2.8464 2.8464 2.8488 2.8488 3.0556 3.0556 3.0560 3.0560 3.1198 3.1198 3.5367 3.5367 3.5856 3.5856 3.5862 3.5862 3.6251 3.6251 3.6431 3.6431 3.6440 3.6440 3.6621 3.6621 3.6642 3.6642 3.7660 3.7660 3.7710 3.7710 3.7780 3.7780 3.8669 3.8669 3.8670 3.8670 4.0776 4.0776 4.0931 4.0931 4.0948 4.0948 4.1276 4.1276 4.1333 4.1333 4.1727 4.1727 4.1728 4.1728 4.1823 4.1823 4.1827 4.1827 4.2187 4.2187 4.3381 4.3381 4.3523 4.3523 4.3774 4.3774 4.3779 4.3779 4.4355 4.4355 4.4403 4.4403 4.4819 4.4819 4.4833 4.4833 4.5016 4.5016 6.6596 6.6596 6.8633 6.8633 6.8634 6.8634 7.2820 7.2820 7.2864 7.2864 7.6612 7.6612 7.6613 7.6613 7.8153 7.8153 8.5888 8.5888 8.6056 8.6056 8.6095 8.6095 8.6329 8.6329 8.6435 8.6435 8.6563 8.6563 8.6612 8.6612 8.6714 8.6714 10.1700 10.1700 10.1982 10.1982 10.2027 10.2027 10.2499 10.2500 10.2762 10.2762 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): -7.9567 -7.9567 -7.9463 -7.9463 -7.9231 -7.9231 -7.9052 -7.9052 -7.8620 -7.8620 -7.8381 -7.8381 -7.7956 -7.7956 -7.7793 -7.7793 -7.4547 -7.4547 -7.4360 -7.4360 -7.3838 -7.3838 -7.3536 -7.3536 -7.2965 -7.2965 -7.2722 -7.2722 -7.2388 -7.2388 -7.2265 -7.2265 -3.7952 -3.7952 -3.7904 -3.7904 -3.7861 -3.7861 -3.7860 -3.7860 -3.7822 -3.7822 -3.7815 -3.7815 -3.7768 -3.7768 -3.7732 -3.7732 -3.7590 -3.7590 -3.7539 -3.7539 -3.7499 -3.7499 -3.7495 -3.7495 -3.7452 -3.7452 -3.7449 -3.7449 -3.7403 -3.7403 -3.7363 -3.7363 -3.1784 -3.1784 -3.1731 -3.1731 -3.1693 -3.1693 -3.1686 -3.1686 -3.1642 -3.1642 -3.1640 -3.1640 -3.1595 -3.1595 -3.1552 -3.1552 -3.0662 -3.0662 -3.0613 -3.0613 -3.0571 -3.0571 -3.0569 -3.0569 -3.0529 -3.0529 -3.0523 -3.0523 -3.0477 -3.0477 -3.0440 -3.0440 -3.0275 -3.0275 -3.0223 -3.0223 -3.0184 -3.0184 -3.0179 -3.0179 -3.0135 -3.0135 -3.0133 -3.0133 -3.0087 -3.0087 -3.0045 -3.0045 0.3498 0.3498 0.3776 0.3776 0.4802 0.4802 0.5543 0.5543 0.7369 0.7369 0.8380 0.8380 1.0256 1.0256 1.0892 1.0892 2.3343 2.3343 2.4082 2.4082 2.6279 2.6279 2.7433 2.7433 2.9352 2.9352 3.0044 3.0044 3.0909 3.0909 3.1133 3.1133 3.5416 3.5416 3.5599 3.5599 3.6194 3.6194 3.6264 3.6264 3.6363 3.6363 3.6475 3.6475 3.6553 3.6553 3.6619 3.6619 3.7667 3.7667 3.7740 3.7740 3.7804 3.7804 3.8055 3.8055 3.9584 3.9584 4.0653 4.0653 4.0781 4.0781 4.0881 4.0881 4.1031 4.1031 4.1160 4.1160 4.1468 4.1468 4.1647 4.1647 4.1987 4.1987 4.2141 4.2141 4.2656 4.2656 4.3297 4.3297 4.3431 4.3431 4.3595 4.3595 4.3979 4.3979 4.4185 4.4185 4.4554 4.4554 4.4708 4.4708 4.4904 4.4904 4.5006 4.5006 6.6846 6.6846 6.7562 6.7562 6.9944 6.9944 7.1380 7.1380 7.4249 7.4249 7.5527 7.5527 7.7444 7.7444 7.7974 7.7974 8.5892 8.5892 8.6021 8.6021 8.6149 8.6149 8.6284 8.6284 8.6467 8.6467 8.6560 8.6560 8.6605 8.6605 8.6715 8.6715 10.1709 10.1709 10.1902 10.1902 10.2148 10.2148 10.2393 10.2393 10.2871 10.2871 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): -7.5117 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1.2864 1.2936 1.3279 1.3378 1.3458 1.3547 1.4344 1.4458 1.4850 1.4927 1.5887 1.6011 1.6234 1.6433 1.6908 1.7026 2.1547 2.1699 2.1775 2.2002 2.2298 2.2394 2.3101 2.3121 2.4078 2.4109 2.5256 2.5345 2.6326 2.6572 2.7050 2.7226 2.9252 2.9351 2.9429 2.9459 2.9496 2.9623 2.9725 2.9829 3.0138 3.0186 3.0763 3.0851 3.1192 3.1333 3.2283 3.2477 3.3094 3.3137 3.4204 3.4263 3.4422 3.4505 3.5067 3.5139 3.5840 3.5924 3.5953 3.6059 3.6682 3.6771 3.6796 3.6889 3.9311 3.9443 3.9638 3.9786 4.0579 4.0657 4.0984 4.1043 4.2199 4.2202 4.2309 4.2321 4.3092 4.3112 4.3171 4.3266 6.7612 6.7655 6.8016 6.8114 6.9023 6.9037 6.9756 6.9779 7.1101 7.1138 7.1659 7.1667 7.2281 7.2458 7.2741 7.2764 9.1597 9.1636 9.2103 9.2119 9.2185 9.2190 9.2910 9.2914 9.3617 9.3632 9.4077 9.4101 9.5102 9.5103 9.5295 9.5296 10.3262 10.3276 10.3438 10.3438 10.3722 10.3753 10.4233 10.4260 10.4788 10.4802 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): -7.5119 -7.5119 -7.4994 -7.4994 -7.4955 -7.4955 -7.4700 -7.4700 -7.4627 -7.4627 -7.4248 -7.4248 -7.4177 -7.4177 -7.3876 -7.3876 -7.3135 -7.3135 -7.2815 -7.2815 -7.2761 -7.2761 -7.2338 -7.2338 -7.2284 -7.2284 -7.1987 -7.1987 -7.1961 -7.1961 -7.1821 -7.1821 -3.7673 -3.7673 -3.7624 -3.7624 -3.7582 -3.7582 -3.7580 -3.7580 -3.7540 -3.7539 -3.7534 -3.7534 -3.7488 -3.7488 -3.7450 -3.7450 -3.6418 -3.6416 -3.6354 -3.6353 -3.6325 -3.6323 -3.6304 -3.6303 -3.6258 -3.6258 -3.6246 -3.6244 -3.6209 -3.6208 -3.6152 -3.6150 -3.1289 -3.1289 -3.1236 -3.1236 -3.1198 -3.1198 -3.1192 -3.1192 -3.1148 -3.1148 -3.1146 -3.1146 -3.1100 -3.1100 -3.1058 -3.1058 -2.9937 -2.9937 -2.9888 -2.9887 -2.9846 -2.9846 -2.9844 -2.9843 -2.9804 -2.9803 -2.9798 -2.9797 -2.9752 -2.9751 -2.9715 -2.9714 -2.9643 -2.9640 -2.9570 -2.9567 -2.9540 -2.9538 -2.9503 -2.9503 -2.9452 -2.9452 -2.9422 -2.9419 -2.9388 -2.9386 -2.9318 -2.9315 0.3729 0.3743 0.3938 0.3962 0.4115 0.4129 0.4556 0.4562 0.4881 0.4897 0.5390 0.5406 0.5584 0.5616 0.5896 0.5914 1.2926 1.2956 1.3070 1.3255 1.3774 1.3828 1.4020 1.4106 1.5209 1.5366 1.5534 1.5586 1.6403 1.6737 1.6873 1.6898 2.1554 2.1695 2.1730 2.1990 2.2533 2.2540 2.2773 2.2844 2.4456 2.4563 2.4907 2.4937 2.6462 2.6747 2.7015 2.7163 2.9252 2.9354 2.9394 2.9502 2.9504 2.9594 2.9743 2.9876 3.0061 3.0120 3.0845 3.0896 3.1170 3.1384 3.2159 3.2313 3.3349 3.3395 3.3860 3.3896 3.4753 3.4817 3.4967 3.5089 3.5617 3.5688 3.6281 3.6380 3.6467 3.6561 3.6871 3.6961 3.9339 3.9469 3.9609 3.9761 4.0501 4.0575 4.1153 4.1209 4.1890 4.1905 4.2639 4.2668 4.2891 4.2922 4.3252 4.3329 6.7532 6.7590 6.8429 6.8479 6.8486 6.8550 7.0161 7.0267 7.0635 7.0750 7.1942 7.2074 7.2134 7.2207 7.2755 7.2809 9.1661 9.1704 9.1861 9.1872 9.2411 9.2418 9.2972 9.2975 9.3326 9.3356 9.4480 9.4490 9.4736 9.4746 9.5432 9.5436 10.3268 10.3288 10.3476 10.3480 10.3688 10.3700 10.4028 10.4051 10.5314 10.5316 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 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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): -7.2193 -7.2175 -7.2167 -7.2149 -7.2140 -7.2130 -7.2114 -7.2104 -7.2103 -7.2097 -7.2085 -7.2085 -7.2077 -7.2076 -7.2071 -7.2059 -7.2059 -7.2051 -7.2051 -7.2044 -7.2039 -7.2025 -7.2018 -7.2013 -7.2005 -7.1994 -7.1987 -7.1979 -7.1968 -7.1961 -7.1954 -7.1928 -3.6741 -3.6740 -3.6686 -3.6685 -3.6650 -3.6650 -3.6640 -3.6640 -3.6597 -3.6595 -3.6595 -3.6592 -3.6549 -3.6549 -3.6507 -3.6502 -3.6492 -3.6488 -3.6444 -3.6444 -3.6401 -3.6400 -3.6400 -3.6397 -3.6361 -3.6360 -3.6354 -3.6354 -3.6308 -3.6308 -3.6272 -3.6271 -3.0250 -3.0249 -3.0189 -3.0188 -3.0159 -3.0158 -3.0140 -3.0139 -3.0094 -3.0094 -3.0087 -3.0086 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7.0384 7.1368 7.1427 7.3138 7.3160 7.4386 7.4485 7.4808 7.4833 7.6026 7.6046 9.6591 9.6920 9.6971 9.7702 9.8283 9.8539 9.8600 9.8639 9.8791 9.8902 9.9199 9.9500 10.0982 10.1414 10.3124 10.3163 10.3266 10.3304 10.4138 10.4423 10.5622 10.5772 10.7527 10.7527 10.8658 10.8709 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0258 ( 22788 PWs) bands (ev): -7.2193 -7.2175 -7.2167 -7.2149 -7.2140 -7.2130 -7.2114 -7.2104 -7.2103 -7.2097 -7.2085 -7.2085 -7.2077 -7.2076 -7.2071 -7.2059 -7.2059 -7.2051 -7.2051 -7.2044 -7.2039 -7.2025 -7.2018 -7.2013 -7.2005 -7.1994 -7.1987 -7.1979 -7.1968 -7.1961 -7.1954 -7.1928 -3.6741 -3.6740 -3.6686 -3.6685 -3.6650 -3.6650 -3.6640 -3.6640 -3.6597 -3.6595 -3.6595 -3.6592 -3.6549 -3.6549 -3.6507 -3.6502 -3.6492 -3.6488 -3.6444 -3.6444 -3.6401 -3.6400 -3.6400 -3.6397 -3.6361 -3.6360 -3.6354 -3.6354 -3.6308 -3.6308 -3.6272 -3.6271 -3.0250 -3.0249 -3.0189 -3.0188 -3.0159 -3.0158 -3.0140 -3.0139 -3.0094 -3.0094 -3.0087 -3.0086 -3.0048 -3.0048 -2.9994 -2.9993 -2.9949 -2.9946 -2.9899 -2.9899 -2.9858 -2.9855 -2.9855 -2.9855 -2.9813 -2.9810 -2.9809 -2.9809 -2.9763 -2.9763 -2.9724 -2.9721 -2.9526 -2.9525 -2.9477 -2.9476 -2.9435 -2.9434 -2.9432 -2.9432 -2.9392 -2.9391 -2.9387 -2.9386 -2.9341 -2.9340 -2.9303 -2.9302 0.2485 0.2491 0.2659 0.2672 0.2719 0.2752 0.2921 0.2931 0.3223 0.3234 0.3403 0.3416 0.3522 0.3554 0.3761 0.3768 1.2683 1.2703 1.3091 1.3177 1.3184 1.3417 1.3756 1.3900 1.4532 1.4765 1.4852 1.5343 1.5499 1.5504 1.5673 1.5693 1.5721 1.6253 1.6281 1.6360 1.6404 1.6827 1.7097 1.7233 1.7808 1.8097 1.8328 1.8808 1.8908 1.8920 1.9093 1.9197 1.9230 1.9480 1.9752 1.9834 1.9860 1.9999 2.0221 2.0360 2.0931 2.1003 2.1410 2.1419 2.1686 2.2136 2.2222 2.2372 3.0924 3.1102 3.1353 3.1518 3.2164 3.2175 3.2216 3.2625 3.3053 3.3515 3.3740 3.3815 3.3979 3.4075 3.4820 3.5326 3.5353 3.5956 3.6279 3.6763 3.6801 3.6804 3.7191 3.7771 3.7874 3.7889 3.8229 3.8841 3.9279 3.9310 3.9959 4.0058 6.8785 6.8787 6.9817 6.9832 7.0383 7.0428 7.1382 7.1403 7.3143 7.3168 7.4378 7.4386 7.4820 7.4931 7.6022 7.6032 9.6776 9.6947 9.7134 9.7472 9.7714 9.7861 9.8350 9.8954 9.9154 9.9494 9.9764 10.0034 10.1007 10.1357 10.1476 10.1567 10.4098 10.4348 10.5059 10.5132 10.5590 10.5771 10.7012 10.7019 10.7589 10.7601 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): -7.5114 -7.5114 -7.5031 -7.5031 -7.4873 -7.4873 -7.4813 -7.4813 -7.4488 -7.4488 -7.4405 -7.4405 -7.4038 -7.4038 -7.3940 -7.3940 -7.3072 -7.3072 -7.2963 -7.2963 -7.2598 -7.2598 -7.2484 -7.2484 -7.2162 -7.2161 -7.2074 -7.2074 -7.1914 -7.1914 -7.1827 -7.1827 -3.7673 -3.7673 -3.7624 -3.7624 -3.7582 -3.7582 -3.7580 -3.7580 -3.7540 -3.7539 -3.7534 -3.7534 -3.7488 -3.7488 -3.7450 -3.7450 -3.6418 -3.6416 -3.6354 -3.6353 -3.6325 -3.6323 -3.6303 -3.6303 -3.6258 -3.6258 -3.6246 -3.6244 -3.6209 -3.6208 -3.6152 -3.6150 -3.1289 -3.1289 -3.1236 -3.1236 -3.1198 -3.1198 -3.1192 -3.1192 -3.1148 -3.1148 -3.1146 -3.1146 -3.1100 -3.1100 -3.1058 -3.1058 -2.9937 -2.9937 -2.9888 -2.9887 -2.9846 -2.9846 -2.9844 -2.9843 -2.9804 -2.9803 -2.9798 -2.9797 -2.9752 -2.9751 -2.9715 -2.9714 -2.9643 -2.9640 -2.9569 -2.9567 -2.9543 -2.9541 -2.9500 -2.9499 -2.9455 -2.9455 -2.9419 -2.9417 -2.9389 -2.9387 -2.9318 -2.9315 0.3750 0.3759 0.3866 0.3897 0.4268 0.4275 0.4375 0.4401 0.5065 0.5088 0.5202 0.5221 0.5672 0.5725 0.5874 0.5879 1.2885 1.2942 1.3170 1.3318 1.3600 1.3640 1.4254 1.4304 1.4988 1.5010 1.5838 1.5945 1.6244 1.6454 1.6915 1.7032 2.1503 2.1686 2.1958 2.2087 2.2117 2.2232 2.3286 2.3363 2.3816 2.3842 2.5653 2.5789 2.5939 2.6095 2.7151 2.7392 2.9246 2.9366 2.9401 2.9456 2.9526 2.9664 2.9703 2.9769 3.0226 3.0258 3.0582 3.0619 3.1485 3.1769 3.1952 3.2039 3.3399 3.3469 3.3911 3.3973 3.4513 3.4588 3.5265 3.5333 3.5492 3.5612 3.6197 3.6286 3.6588 3.6669 3.6833 3.6932 3.9223 3.9371 4.0041 4.0049 4.0149 4.0162 4.1432 4.1456 4.1733 4.1765 4.2616 4.2637 4.2952 4.2991 4.3229 4.3306 6.7631 6.7667 6.7979 6.8086 6.9059 6.9070 6.9743 6.9765 7.1065 7.1081 7.1724 7.1759 7.2240 7.2390 7.2751 7.2791 9.1611 9.1651 9.1947 9.1958 9.2463 9.2479 9.2724 9.2738 9.3593 9.3606 9.4235 9.4257 9.4894 9.4899 9.5408 9.5413 10.3299 10.3343 10.3478 10.3479 10.3697 10.3705 10.3939 10.3964 10.5266 10.5277 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 6.1773 ev ! total energy = -1337.98792438 Ry Harris-Foulkes estimate = -1337.98792438 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.66422186 Ry hartree contribution = 374.10866268 Ry xc contribution = -436.09652627 Ry ewald contribution = -774.33583893 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdI2.save init_run : 16.76s CPU 13.34s WALL ( 1 calls) electrons : 718.00s CPU 563.85s WALL ( 1 calls) Called by init_run: wfcinit : 10.13s CPU 7.97s WALL ( 1 calls) potinit : 1.10s CPU 0.93s WALL ( 1 calls) Called by electrons: c_bands : 432.52s CPU 397.76s WALL ( 14 calls) sum_band : 244.68s CPU 135.49s WALL ( 14 calls) v_of_rho : 3.08s CPU 1.65s WALL ( 14 calls) v_h : 0.22s CPU 0.11s WALL ( 14 calls) v_xc : 2.86s CPU 1.54s WALL ( 14 calls) newd : 38.41s CPU 29.12s WALL ( 14 calls) mix_rho : 0.98s CPU 0.81s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.31s CPU 1.24s WALL ( 203 calls) cegterg : 403.22s CPU 382.58s WALL ( 98 calls) Called by sum_band: sum_band:bec : 10.47s CPU 5.31s WALL ( 98 calls) addusdens : 44.76s CPU 32.12s WALL ( 14 calls) Called by *egterg: h_psi : 229.62s CPU 206.37s WALL ( 611 calls) s_psi : 31.80s CPU 31.84s WALL ( 611 calls) g_psi : 0.49s CPU 0.51s WALL ( 506 calls) cdiaghg : 91.55s CPU 92.98s WALL ( 597 calls) cegterg:over : 21.16s CPU 21.12s WALL ( 506 calls) cegterg:upda : 16.74s CPU 17.39s WALL ( 506 calls) cegterg:last : 6.56s CPU 6.56s WALL ( 98 calls) cdiaghg:chol : 6.35s CPU 6.45s WALL ( 597 calls) cdiaghg:inve : 4.70s CPU 4.84s WALL ( 597 calls) cdiaghg:para : 9.58s CPU 9.69s WALL ( 1194 calls) Called by h_psi: h_psi:vloc : 173.58s CPU 150.30s WALL ( 611 calls) h_psi:vnl : 54.58s CPU 54.94s WALL ( 611 calls) add_vuspsi : 27.12s CPU 27.41s WALL ( 611 calls) General routines calbec : 56.62s CPU 42.39s WALL ( 709 calls) fft : 6.17s CPU 4.03s WALL ( 428 calls) ffts : 0.44s CPU 0.22s WALL ( 112 calls) fftw : 111.19s CPU 76.15s WALL ( 317088 calls) interpolate : 2.04s CPU 1.10s WALL ( 112 calls) Parallel routines fft_scatter : 66.94s CPU 51.17s WALL ( 317628 calls) PWSCF : 12m22.96s CPU 9m49.34s WALL This run was terminated on: 0:37:38 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=