Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 18 5 43442 5006 785 Max 79 19 6 43491 5101 840 Sum 2839 673 199 1565169 181677 29169 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 5736.5594 (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)= 12.877358 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 12.877358 ) 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 0.077656 ) 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 0.0258852), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.0258852), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.0258852), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.0258852), 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: 1565169 G-vectors FFT dimensions: ( 72, 72, 864) Smooth grid: 181677 G-vectors FFT dimensions: ( 32, 32, 405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.18 Mb ( 1358, 250) NL pseudopotentials 8.45 Mb ( 679, 816) Each V/rho on FFT grid 1.90 Mb ( 124416) Each G-vector array 0.33 Mb ( 43483) G-vector shells 0.15 Mb ( 19578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.72 Mb ( 1358, 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 16.4 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 103.6 secs total energy = -1337.90916349 Ry Harris-Foulkes estimate = -1338.05347568 Ry estimated scf accuracy < 0.27691218 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 144.5 secs total energy = -1337.94926116 Ry Harris-Foulkes estimate = -1338.02194588 Ry estimated scf accuracy < 0.11860626 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 184.5 secs total energy = -1337.98238884 Ry Harris-Foulkes estimate = -1337.99157423 Ry estimated scf accuracy < 0.01989674 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 5.6 total cpu time spent up to now is 222.1 secs total energy = -1337.98684735 Ry Harris-Foulkes estimate = -1337.98773552 Ry estimated scf accuracy < 0.00213306 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 10.0 total cpu time spent up to now is 275.7 secs total energy = -1337.98717874 Ry Harris-Foulkes estimate = -1337.98748957 Ry estimated scf accuracy < 0.00066432 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 9.1 total cpu time spent up to now is 318.7 secs total energy = -1337.98732190 Ry Harris-Foulkes estimate = -1337.98747605 Ry estimated scf accuracy < 0.00053195 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 8.0 total cpu time spent up to now is 356.8 secs total energy = -1337.98739035 Ry Harris-Foulkes estimate = -1337.98739412 Ry estimated scf accuracy < 0.00000693 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 3.7 total cpu time spent up to now is 399.5 secs total energy = -1337.98739344 Ry Harris-Foulkes estimate = -1337.98739815 Ry estimated scf accuracy < 0.00001719 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 430.6 secs total energy = -1337.98739563 Ry Harris-Foulkes estimate = -1337.98739580 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 2.9 total cpu time spent up to now is 462.5 secs total energy = -1337.98739565 Ry Harris-Foulkes estimate = -1337.98739573 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 3.0 total cpu time spent up to now is 496.0 secs total energy = -1337.98739569 Ry Harris-Foulkes estimate = -1337.98739570 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 2.7 total cpu time spent up to now is 530.3 secs total energy = -1337.98739570 Ry Harris-Foulkes estimate = -1337.98739570 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-12, avg # of iterations = 2.0 total cpu time spent up to now is 563.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22625 PWs) bands (ev): -7.9479 -7.9479 -7.9301 -7.9301 -7.9258 -7.9258 -7.8749 -7.8749 -7.8748 -7.8748 -7.8065 -7.8065 -7.8024 -7.8024 -7.7641 -7.7641 -7.4475 -7.4475 -7.4013 -7.4013 -7.3974 -7.3974 -7.3100 -7.3100 -7.3099 -7.3099 -7.2398 -7.2398 -7.2353 -7.2353 -7.2099 -7.2099 -3.7788 -3.7788 -3.7755 -3.7755 -3.7737 -3.7737 -3.7706 -3.7706 -3.7700 -3.7700 -3.7656 -3.7656 -3.7651 -3.7651 -3.7605 -3.7605 -3.7424 -3.7424 -3.7386 -3.7386 -3.7373 -3.7373 -3.7338 -3.7338 -3.7331 -3.7331 -3.7288 -3.7288 -3.7279 -3.7279 -3.7233 -3.7233 -3.1626 -3.1626 -3.1584 -3.1584 -3.1575 -3.1575 -3.1536 -3.1536 -3.1529 -3.1529 -3.1486 -3.1486 -3.1475 -3.1475 -3.1428 -3.1428 -3.0496 -3.0496 -3.0460 -3.0460 -3.0444 -3.0444 -3.0412 -3.0412 -3.0406 -3.0406 -3.0362 -3.0362 -3.0356 -3.0356 -3.0309 -3.0309 -3.0107 -3.0107 -3.0067 -3.0067 -3.0056 -3.0056 -3.0019 -3.0019 -3.0012 -3.0012 -2.9969 -2.9969 -2.9959 -2.9959 -2.9913 -2.9913 0.3569 0.3569 0.4338 0.4338 0.4380 0.4380 0.6562 0.6562 0.6562 0.6562 0.9510 0.9510 0.9548 0.9548 1.1276 1.1276 2.3221 2.3221 2.5249 2.5249 2.5278 2.5278 2.8623 2.8623 2.8624 2.8624 3.0693 3.0693 3.0734 3.0734 3.1355 3.1355 3.5469 3.5469 3.5942 3.5942 3.5987 3.5987 3.6395 3.6395 3.6549 3.6549 3.6588 3.6588 3.6753 3.6753 3.6758 3.6758 3.7811 3.7811 3.7857 3.7857 3.7897 3.7897 3.8819 3.8819 3.8819 3.8819 4.0867 4.0867 4.0994 4.0994 4.1045 4.1045 4.1412 4.1412 4.1414 4.1414 4.1888 4.1888 4.1917 4.1917 4.1939 4.1939 4.1990 4.1990 4.2341 4.2341 4.3518 4.3518 4.3712 4.3712 4.3894 4.3894 4.3937 4.3937 4.4518 4.4518 4.4519 4.4519 4.4936 4.4936 4.4987 4.4987 4.5132 4.5132 6.6754 6.6754 6.8805 6.8805 6.8836 6.8836 7.3083 7.3083 7.3083 7.3083 7.6862 7.6862 7.6893 7.6893 7.8408 7.8408 8.5890 8.5890 8.6029 8.6029 8.6113 8.6113 8.6458 8.6458 8.6466 8.6466 8.6764 8.6764 8.6858 8.6858 8.6943 8.6943 10.2046 10.2046 10.2172 10.2172 10.2353 10.2353 10.2748 10.2748 10.2750 10.2750 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 0.0259 ( 22648 PWs) bands (ev): -7.9462 -7.9462 -7.9382 -7.9382 -7.9137 -7.9137 -7.8954 -7.8954 -7.8520 -7.8520 -7.8278 -7.8278 -7.7842 -7.7842 -7.7691 -7.7691 -7.4415 -7.4415 -7.4239 -7.4239 -7.3705 -7.3705 -7.3398 -7.3398 -7.2823 -7.2823 -7.2576 -7.2576 -7.2229 -7.2229 -7.2126 -7.2126 -3.7788 -3.7788 -3.7755 -3.7755 -3.7737 -3.7737 -3.7706 -3.7706 -3.7700 -3.7700 -3.7656 -3.7656 -3.7651 -3.7651 -3.7605 -3.7605 -3.7424 -3.7424 -3.7386 -3.7386 -3.7373 -3.7373 -3.7338 -3.7338 -3.7331 -3.7331 -3.7288 -3.7288 -3.7279 -3.7279 -3.7233 -3.7233 -3.1626 -3.1626 -3.1584 -3.1584 -3.1575 -3.1575 -3.1536 -3.1536 -3.1529 -3.1529 -3.1486 -3.1486 -3.1475 -3.1475 -3.1428 -3.1428 -3.0496 -3.0496 -3.0460 -3.0460 -3.0444 -3.0444 -3.0412 -3.0412 -3.0406 -3.0406 -3.0362 -3.0362 -3.0356 -3.0356 -3.0309 -3.0309 -3.0107 -3.0107 -3.0067 -3.0067 -3.0056 -3.0056 -3.0019 -3.0019 -3.0012 -3.0012 -2.9969 -2.9969 -2.9959 -2.9959 -2.9913 -2.9913 0.3656 0.3656 0.3925 0.3925 0.4954 0.4954 0.5696 0.5696 0.7522 0.7522 0.8533 0.8533 1.0411 1.0411 1.1044 1.1044 2.3491 2.3491 2.4229 2.4229 2.6426 2.6426 2.7580 2.7580 2.9501 2.9501 3.0195 3.0195 3.1071 3.1071 3.1286 3.1286 3.5522 3.5522 3.5695 3.5695 3.6306 3.6306 3.6412 3.6412 3.6488 3.6488 3.6610 3.6610 3.6671 3.6671 3.6747 3.6747 3.7821 3.7821 3.7872 3.7872 3.7934 3.7934 3.8200 3.8200 3.9741 3.9741 4.0818 4.0818 4.0877 4.0877 4.0947 4.0947 4.1122 4.1122 4.1264 4.1264 4.1582 4.1582 4.1775 4.1775 4.2142 4.2142 4.2288 4.2288 4.2839 4.2839 4.3483 4.3483 4.3574 4.3574 4.3727 4.3727 4.4121 4.4121 4.4329 4.4329 4.4688 4.4688 4.4842 4.4842 4.5047 4.5047 4.5119 4.5119 6.7008 6.7008 6.7732 6.7732 7.0149 7.0149 7.1604 7.1604 7.4502 7.4502 7.5790 7.5790 7.7707 7.7707 7.8231 7.8231 8.5900 8.5900 8.5989 8.5989 8.6172 8.6172 8.6353 8.6353 8.6564 8.6564 8.6730 8.6730 8.6872 8.6872 8.6941 8.6941 10.2056 10.2056 10.2144 10.2144 10.2402 10.2402 10.2620 10.2620 10.2877 10.2877 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 ( 22702 PWs) bands (ev): -7.5002 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1.3166 1.3250 1.3448 1.3588 1.4045 1.4149 1.4248 1.4488 1.5106 1.5440 1.5467 1.5687 1.6096 1.6307 1.6647 1.6783 2.1534 2.2008 2.2180 2.2288 2.2340 2.2717 2.3606 2.3632 2.4059 2.4164 2.5470 2.5823 2.5934 2.6350 2.6643 2.7331 2.9234 2.9367 2.9592 2.9673 2.9730 3.0111 3.0293 3.0322 3.0334 3.0368 3.0986 3.1344 3.1393 3.1516 3.1689 3.2433 3.3119 3.3385 3.4012 3.4065 3.4330 3.4352 3.5290 3.5428 3.5766 3.5988 3.6306 3.6608 3.6614 3.6858 3.7010 3.7209 3.9329 3.9874 3.9885 4.0211 4.0348 4.0656 4.1369 4.1466 4.2045 4.2057 4.2760 4.2820 4.3213 4.3360 4.3468 4.3623 6.8081 6.8315 6.8332 6.8557 6.9273 6.9396 6.9918 7.0027 7.0873 7.1028 7.1480 7.1680 7.2086 7.2314 7.2336 7.2600 9.1701 9.1774 9.1796 9.1870 9.2568 9.2589 9.2919 9.2951 9.3938 9.3956 9.4726 9.4758 9.5384 9.5405 9.5864 9.5878 10.3725 10.3760 10.3876 10.3891 10.4124 10.4130 10.4417 10.4448 10.5851 10.5886 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 0.0259 ( 22695 PWs) bands (ev): -7.5000 -7.5000 -7.4920 -7.4920 -7.4823 -7.4823 -7.4636 -7.4636 -7.4470 -7.4470 -7.4198 -7.4198 -7.4000 -7.4000 -7.3781 -7.3781 -7.2993 -7.2993 -7.2762 -7.2762 -7.2567 -7.2567 -7.2267 -7.2267 -7.2104 -7.2103 -7.1891 -7.1891 -7.1793 -7.1793 -7.1705 -7.1705 -3.7507 -3.7507 -3.7472 -3.7472 -3.7456 -3.7456 -3.7423 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3.1082 3.1305 3.1743 3.1802 3.2337 3.3271 3.3427 3.3703 3.3778 3.4720 3.4806 3.4993 3.5074 3.5966 3.6181 3.6231 3.6453 3.6641 3.6853 3.7086 3.7171 3.9499 3.9545 3.9933 4.0081 4.0800 4.0933 4.0942 4.1147 4.2341 4.2359 4.2530 4.2601 4.3324 4.3415 4.3452 4.3582 6.8062 6.8296 6.8365 6.8591 6.9253 6.9372 6.9912 7.0021 7.0929 7.1089 7.1415 7.1601 7.2133 7.2291 7.2402 7.2566 9.1623 9.1706 9.1975 9.2043 9.2338 9.2346 9.3089 9.3113 9.3974 9.3986 9.4565 9.4606 9.5586 9.5592 9.5756 9.5780 10.3612 10.3627 10.3948 10.3979 10.4123 10.4137 10.4641 10.4692 10.5444 10.5468 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 ( 22764 PWs) bands (ev): -7.2059 -7.2033 -7.2016 -7.2013 -7.2009 -7.2006 -7.1990 -7.1987 -7.1983 -7.1980 -7.1966 -7.1965 -7.1960 -7.1959 -7.1954 -7.1940 -7.1939 -7.1934 -7.1933 -7.1928 -7.1916 -7.1912 -7.1910 -7.1902 -7.1890 -7.1887 -7.1884 -7.1877 -7.1867 -7.1854 -7.1841 -7.1829 -3.6570 -3.6566 -3.6530 -3.6527 -3.6518 -3.6514 -3.6482 -3.6479 -3.6475 -3.6472 -3.6432 -3.6429 -3.6422 -3.6417 -3.6376 -3.6371 -3.6319 -3.6317 -3.6285 -3.6282 -3.6268 -3.6266 -3.6237 -3.6234 -3.6231 -3.6227 -3.6187 -3.6184 -3.6181 -3.6181 -3.6135 -3.6135 -3.0073 -3.0070 -3.0033 -3.0031 -3.0022 -3.0019 -2.9985 -2.9983 -2.9978 -2.9977 -2.9935 -2.9933 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7.2499 7.2566 7.2693 7.2698 7.2770 7.2896 7.3330 7.4526 7.4592 7.4764 7.4940 9.6931 9.7126 9.8623 9.8636 9.8766 9.8821 9.8991 9.9237 9.9466 9.9924 10.0716 10.1410 10.1553 10.1800 10.1897 10.1996 10.2010 10.2385 10.3311 10.3388 10.3546 10.3617 10.5711 10.5885 10.6171 10.6319 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 0.0259 ( 22752 PWs) bands (ev): -7.2059 -7.2033 -7.2016 -7.2013 -7.2009 -7.2006 -7.1990 -7.1987 -7.1983 -7.1980 -7.1966 -7.1965 -7.1960 -7.1959 -7.1954 -7.1940 -7.1939 -7.1934 -7.1933 -7.1928 -7.1916 -7.1912 -7.1910 -7.1902 -7.1890 -7.1887 -7.1884 -7.1877 -7.1867 -7.1854 -7.1841 -7.1829 -3.6570 -3.6566 -3.6530 -3.6527 -3.6518 -3.6514 -3.6482 -3.6479 -3.6475 -3.6472 -3.6432 -3.6429 -3.6422 -3.6417 -3.6376 -3.6371 -3.6319 -3.6317 -3.6285 -3.6282 -3.6268 -3.6266 -3.6237 -3.6234 -3.6231 -3.6227 -3.6187 -3.6184 -3.6181 -3.6181 -3.6135 -3.6135 -3.0073 -3.0070 -3.0033 -3.0031 -3.0022 -3.0019 -2.9985 -2.9983 -2.9978 -2.9977 -2.9935 -2.9933 -2.9920 -2.9920 -2.9874 -2.9873 -2.9780 -2.9776 -2.9742 -2.9737 -2.9729 -2.9725 -2.9694 -2.9689 -2.9687 -2.9682 -2.9644 -2.9639 -2.9637 -2.9633 -2.9591 -2.9587 -2.9353 -2.9351 -2.9317 -2.9316 -2.9301 -2.9300 -2.9269 -2.9268 -2.9262 -2.9261 -2.9219 -2.9218 -2.9213 -2.9211 -2.9167 -2.9165 0.2764 0.2771 0.2815 0.2822 0.2999 0.3035 0.3085 0.3091 0.3102 0.3138 0.3155 0.3273 0.3475 0.3524 0.3526 0.3583 1.3190 1.3337 1.3459 1.3567 1.3689 1.3876 1.3968 1.4130 1.4354 1.4449 1.4468 1.4620 1.4937 1.5351 1.5436 1.5639 1.5699 1.5902 1.6615 1.6658 1.7098 1.7154 1.7791 1.7992 1.8063 1.8210 1.8542 1.8669 1.8852 1.8852 1.9028 1.9234 1.9705 1.9831 1.9854 2.0046 2.0387 2.0527 2.0670 2.0712 2.0724 2.0960 2.1012 2.1446 2.1501 2.1730 2.2259 2.2508 3.1232 3.1482 3.1703 3.1976 3.2693 3.2865 3.3208 3.3489 3.4015 3.4218 3.4401 3.4442 3.4555 3.4588 3.4696 3.5021 3.5881 3.6114 3.6183 3.6298 3.6362 3.6411 3.6556 3.6721 3.7718 3.8087 3.8371 3.8523 3.8836 3.9224 3.9379 3.9771 7.0506 7.0520 7.0690 7.0692 7.2438 7.2497 7.2570 7.2688 7.2703 7.2777 7.2894 7.3303 7.4543 7.4638 7.4749 7.4908 9.7135 9.7324 9.7744 9.7923 9.8702 9.9132 9.9507 9.9861 10.0007 10.0138 10.0761 10.1434 10.1570 10.1662 10.1776 10.1780 10.1894 10.1959 10.2043 10.2416 10.5308 10.5353 10.5668 10.5841 10.6207 10.6354 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 0.0259 ( 22695 PWs) bands (ev): -7.4993 -7.4993 -7.4943 -7.4943 -7.4763 -7.4763 -7.4714 -7.4714 -7.4362 -7.4362 -7.4314 -7.4314 -7.3897 -7.3897 -7.3848 -7.3848 -7.2922 -7.2922 -7.2875 -7.2875 -7.2434 -7.2434 -7.2394 -7.2394 -7.2008 -7.2008 -7.1966 -7.1966 -7.1763 -7.1762 -7.1715 -7.1715 -3.7507 -3.7507 -3.7472 -3.7472 -3.7456 -3.7456 -3.7423 -3.7423 -3.7417 -3.7417 -3.7373 -3.7373 -3.7367 -3.7367 -3.7321 -3.7321 -3.6253 -3.6245 -3.6200 -3.6193 -3.6191 -3.6189 -3.6139 -3.6139 -3.6131 -3.6131 -3.6086 -3.6084 -3.6065 -3.6059 -3.6019 -3.6013 -3.1126 -3.1126 -3.1086 -3.1086 -3.1075 -3.1075 -3.1038 -3.1038 -3.1031 -3.1031 -3.0988 -3.0988 -3.0978 -3.0978 -3.0932 -3.0932 -2.9767 -2.9767 -2.9732 -2.9731 -2.9716 -2.9716 -2.9684 -2.9683 -2.9677 -2.9677 -2.9634 -2.9633 -2.9627 -2.9627 -2.9581 -2.9580 -2.9482 -2.9472 -2.9428 -2.9419 -2.9404 -2.9399 -2.9339 -2.9338 -2.9324 -2.9323 -2.9267 -2.9263 -2.9234 -2.9227 -2.9186 -2.9179 0.3964 0.4032 0.4133 0.4174 0.4265 0.4337 0.4742 0.4757 0.4859 0.4859 0.5358 0.5433 0.5546 0.5587 0.5770 0.5856 1.3103 1.3378 1.3435 1.3620 1.3820 1.4079 1.4507 1.4597 1.5003 1.5167 1.5520 1.5948 1.6096 1.6299 1.6472 1.6871 2.1561 2.1886 2.2151 2.2413 2.2438 2.2674 2.3456 2.3526 2.4204 2.4347 2.5283 2.5653 2.6107 2.6484 2.6590 2.7309 2.9185 2.9396 2.9567 2.9749 2.9768 3.0047 3.0106 3.0218 3.0542 3.0656 3.0894 3.0992 3.1328 3.1769 3.1941 3.2129 3.3363 3.3518 3.3752 3.3789 3.4432 3.4498 3.5369 3.5500 3.5679 3.5859 3.6313 3.6633 3.6757 3.6845 3.6893 3.7236 3.9335 3.9866 3.9867 4.0264 4.0328 4.0597 4.1492 4.1565 4.1887 4.1921 4.2902 4.3012 4.3090 4.3196 4.3498 4.3663 6.7993 6.8251 6.8633 6.8742 6.8876 6.9142 7.0454 7.0480 7.0501 7.0520 7.1586 7.1913 7.2055 7.2208 7.2318 7.2626 9.1640 9.1733 9.1951 9.1989 9.2298 9.2330 9.3418 9.3444 9.3507 9.3533 9.4912 9.4928 9.5312 9.5342 9.5863 9.5875 10.3654 10.3664 10.3864 10.3895 10.4069 10.4110 10.4858 10.4893 10.5341 10.5401 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 6.0032 ev ! total energy = -1337.98739569 Ry Harris-Foulkes estimate = -1337.98739570 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -500.79443135 Ry hartree contribution = 373.78380870 Ry xc contribution = -436.10806436 Ry ewald contribution = -774.86870869 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdI2.save init_run : 16.63s CPU 13.25s WALL ( 1 calls) electrons : 702.07s CPU 547.15s WALL ( 1 calls) Called by init_run: wfcinit : 9.90s CPU 7.85s WALL ( 1 calls) potinit : 1.07s CPU 0.93s WALL ( 1 calls) Called by electrons: c_bands : 414.49s CPU 379.85s WALL ( 14 calls) sum_band : 247.06s CPU 136.69s WALL ( 14 calls) v_of_rho : 3.18s CPU 1.70s WALL ( 14 calls) v_h : 0.22s CPU 0.11s WALL ( 14 calls) v_xc : 2.96s CPU 1.59s WALL ( 14 calls) newd : 37.80s CPU 29.14s WALL ( 14 calls) mix_rho : 1.05s CPU 0.80s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.36s CPU 1.27s WALL ( 203 calls) cegterg : 383.14s CPU 363.62s WALL ( 98 calls) Called by sum_band: sum_band:bec : 10.51s CPU 5.33s WALL ( 98 calls) addusdens : 44.63s CPU 31.92s WALL ( 14 calls) Called by *egterg: h_psi : 222.56s CPU 201.14s WALL ( 562 calls) s_psi : 32.63s CPU 32.63s WALL ( 562 calls) g_psi : 0.50s CPU 0.52s WALL ( 457 calls) cdiaghg : 81.30s CPU 82.64s WALL ( 548 calls) cegterg:over : 20.16s CPU 20.15s WALL ( 457 calls) cegterg:upda : 16.02s CPU 16.59s WALL ( 457 calls) cegterg:last : 6.51s CPU 6.54s WALL ( 98 calls) cdiaghg:chol : 5.59s CPU 5.72s WALL ( 548 calls) cdiaghg:inve : 4.22s CPU 4.31s WALL ( 548 calls) cdiaghg:para : 8.56s CPU 8.63s WALL ( 1096 calls) Called by h_psi: h_psi:vloc : 166.45s CPU 145.09s WALL ( 562 calls) h_psi:vnl : 54.82s CPU 55.00s WALL ( 562 calls) add_vuspsi : 27.92s CPU 28.18s WALL ( 562 calls) General routines calbec : 56.10s CPU 41.65s WALL ( 660 calls) fft : 5.23s CPU 3.21s WALL ( 428 calls) ffts : 0.43s CPU 0.23s WALL ( 112 calls) fftw : 111.69s CPU 76.39s WALL ( 316380 calls) interpolate : 2.06s CPU 1.10s WALL ( 112 calls) Parallel routines fft_scatter : 66.50s CPU 50.57s WALL ( 316920 calls) PWSCF : 12m 6.45s CPU 9m32.49s WALL This run was terminated on: 0:37:22 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=