Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 18 5 43502 5006 785 Max 79 19 6 43551 5113 840 Sum 2839 673 199 1567281 181989 29181 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 5744.9646 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.012438 celldm(2)= 1.000000 celldm(3)= 12.896226 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 12.896226 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.077542 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.0258474), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.0258474), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.0258474), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.0258474), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 1567281 G-vectors FFT dimensions: ( 72, 72, 864) Smooth grid: 181989 G-vectors FFT dimensions: ( 32, 32, 405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.07 Mb ( 1328, 250) NL pseudopotentials 8.27 Mb ( 664, 816) Each V/rho on FFT grid 1.90 Mb ( 124416) Each G-vector array 0.33 Mb ( 43537) G-vector shells 0.16 Mb ( 20511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.26 Mb ( 1328, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 6.23 Mb ( 816, 2, 250) Arrays for rho mixing 15.19 Mb ( 124416, 8) Initial potential from superposition of free atoms starting charge 207.96782, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 16.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 6.4 total cpu time spent up to now is 103.6 secs total energy = -1337.91049351 Ry Harris-Foulkes estimate = -1338.05460606 Ry estimated scf accuracy < 0.27679369 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 144.6 secs total energy = -1337.95052844 Ry Harris-Foulkes estimate = -1338.02301879 Ry estimated scf accuracy < 0.11825028 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 3.6 total cpu time spent up to now is 186.0 secs total energy = -1337.98353345 Ry Harris-Foulkes estimate = -1337.99279172 Ry estimated scf accuracy < 0.02004459 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-06, avg # of iterations = 7.3 total cpu time spent up to now is 226.8 secs total energy = -1337.98800688 Ry Harris-Foulkes estimate = -1337.98894193 Ry estimated scf accuracy < 0.00222334 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 10.9 total cpu time spent up to now is 281.1 secs total energy = -1337.98831519 Ry Harris-Foulkes estimate = -1337.98870872 Ry estimated scf accuracy < 0.00090567 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 10.9 total cpu time spent up to now is 327.3 secs total energy = -1337.98851364 Ry Harris-Foulkes estimate = -1337.98865881 Ry estimated scf accuracy < 0.00050962 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 8.6 total cpu time spent up to now is 366.1 secs total energy = -1337.98857819 Ry Harris-Foulkes estimate = -1337.98858174 Ry estimated scf accuracy < 0.00000659 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 3.9 total cpu time spent up to now is 409.5 secs total energy = -1337.98858140 Ry Harris-Foulkes estimate = -1337.98858574 Ry estimated scf accuracy < 0.00001542 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 2.3 total cpu time spent up to now is 440.7 secs total energy = -1337.98858340 Ry Harris-Foulkes estimate = -1337.98858356 Ry estimated scf accuracy < 0.00000058 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.9 total cpu time spent up to now is 472.6 secs total energy = -1337.98858342 Ry Harris-Foulkes estimate = -1337.98858348 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 508.7 secs total energy = -1337.98858345 Ry Harris-Foulkes estimate = -1337.98858347 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 540.0 secs total energy = -1337.98858346 Ry Harris-Foulkes estimate = -1337.98858346 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-12, avg # of iterations = 2.0 total cpu time spent up to now is 571.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9591 -7.9591 -7.9384 -7.9384 -7.9370 -7.9370 -7.8872 -7.8872 -7.8836 -7.8836 -7.8161 -7.8161 -7.8155 -7.8155 -7.7750 -7.7750 -7.4612 -7.4612 -7.4132 -7.4132 -7.4127 -7.4127 -7.3263 -7.3263 -7.3227 -7.3227 -7.2536 -7.2536 -7.2526 -7.2526 -7.2244 -7.2244 -3.7955 -3.7955 -3.7919 -3.7919 -3.7869 -3.7869 -3.7858 -3.7858 -3.7821 -3.7821 -3.7820 -3.7820 -3.7772 -3.7772 -3.7724 -3.7724 -3.7593 -3.7593 -3.7553 -3.7553 -3.7503 -3.7503 -3.7496 -3.7496 -3.7454 -3.7454 -3.7451 -3.7451 -3.7406 -3.7406 -3.7355 -3.7355 -3.1788 -3.1788 -3.1744 -3.1744 -3.1696 -3.1696 -3.1690 -3.1690 -3.1646 -3.1646 -3.1640 -3.1640 -3.1598 -3.1598 -3.1544 -3.1544 -3.0664 -3.0664 -3.0627 -3.0627 -3.0578 -3.0578 -3.0568 -3.0568 -3.0528 -3.0528 -3.0528 -3.0528 -3.0480 -3.0480 -3.0431 -3.0431 -3.0278 -3.0278 -3.0236 -3.0236 -3.0187 -3.0187 -3.0181 -3.0181 -3.0138 -3.0138 -3.0133 -3.0133 -3.0089 -3.0089 -3.0037 -3.0037 0.3431 0.3431 0.4220 0.4220 0.4224 0.4224 0.6395 0.6395 0.6428 0.6428 0.9358 0.9358 0.9360 0.9360 1.1093 1.1093 2.3073 2.3073 2.5105 2.5105 2.5106 2.5106 2.8449 2.8449 2.8472 2.8472 3.0554 3.0554 3.0558 3.0558 3.1205 3.1205 3.5340 3.5340 3.5833 3.5833 3.5839 3.5839 3.6249 3.6249 3.6429 3.6429 3.6440 3.6440 3.6614 3.6614 3.6631 3.6631 3.7647 3.7647 3.7702 3.7702 3.7774 3.7774 3.8660 3.8660 3.8661 3.8661 4.0734 4.0734 4.0898 4.0898 4.0917 4.0917 4.1261 4.1261 4.1321 4.1321 4.1712 4.1712 4.1713 4.1713 4.1834 4.1834 4.1839 4.1839 4.2218 4.2218 4.3385 4.3385 4.3509 4.3509 4.3783 4.3783 4.3788 4.3788 4.4358 4.4358 4.4405 4.4405 4.4808 4.4808 4.4824 4.4824 4.5004 4.5004 6.6558 6.6558 6.8619 6.8619 6.8620 6.8620 7.2852 7.2852 7.2897 7.2897 7.6668 7.6668 7.6669 7.6669 7.8202 7.8202 8.5765 8.5765 8.5956 8.5956 8.5985 8.5985 8.6270 8.6270 8.6410 8.6410 8.6651 8.6651 8.6679 8.6679 8.6830 8.6830 10.1908 10.1908 10.2131 10.2131 10.2202 10.2202 10.2542 10.2542 10.2727 10.2727 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): -7.9579 -7.9579 -7.9470 -7.9470 -7.9238 -7.9238 -7.9060 -7.9060 -7.8627 -7.8627 -7.8388 -7.8388 -7.7962 -7.7962 -7.7796 -7.7796 -7.4556 -7.4556 -7.4368 -7.4368 -7.3844 -7.3844 -7.3542 -7.3542 -7.2970 -7.2970 -7.2727 -7.2727 -7.2393 -7.2393 -7.2267 -7.2267 -3.7955 -3.7955 -3.7919 -3.7919 -3.7869 -3.7869 -3.7858 -3.7858 -3.7821 -3.7821 -3.7820 -3.7820 -3.7772 -3.7772 -3.7724 -3.7724 -3.7593 -3.7593 -3.7553 -3.7553 -3.7503 -3.7503 -3.7496 -3.7496 -3.7454 -3.7454 -3.7451 -3.7451 -3.7406 -3.7406 -3.7355 -3.7355 -3.1788 -3.1788 -3.1744 -3.1744 -3.1696 -3.1696 -3.1690 -3.1690 -3.1646 -3.1646 -3.1640 -3.1640 -3.1598 -3.1598 -3.1544 -3.1544 -3.0664 -3.0664 -3.0627 -3.0627 -3.0578 -3.0578 -3.0568 -3.0568 -3.0528 -3.0528 -3.0528 -3.0528 -3.0480 -3.0480 -3.0431 -3.0431 -3.0278 -3.0278 -3.0236 -3.0236 -3.0187 -3.0187 -3.0181 -3.0181 -3.0138 -3.0138 -3.0133 -3.0133 -3.0089 -3.0089 -3.0037 -3.0037 0.3516 0.3516 0.3794 0.3794 0.4813 0.4813 0.5551 0.5551 0.7366 0.7366 0.8371 0.8371 1.0233 1.0233 1.0863 1.0863 2.3341 2.3341 2.4077 2.4077 2.6264 2.6264 2.7416 2.7416 2.9340 2.9340 3.0037 3.0037 3.0911 3.0911 3.1139 3.1139 3.5388 3.5388 3.5575 3.5575 3.6173 3.6173 3.6261 3.6261 3.6364 3.6364 3.6461 3.6461 3.6550 3.6550 3.6613 3.6613 3.7653 3.7653 3.7731 3.7731 3.7799 3.7799 3.8049 3.8049 3.9572 3.9572 4.0639 4.0639 4.0740 4.0740 4.0845 4.0845 4.1005 4.1005 4.1139 4.1139 4.1463 4.1463 4.1651 4.1651 4.2006 4.2006 4.2169 4.2169 4.2641 4.2641 4.3282 4.3282 4.3436 4.3436 4.3604 4.3604 4.3987 4.3987 4.4191 4.4191 4.4552 4.4552 4.4702 4.4702 4.4891 4.4891 4.4996 4.4996 6.6810 6.6810 6.7535 6.7535 6.9945 6.9945 7.1397 7.1397 7.4293 7.4293 7.5580 7.5580 7.7497 7.7497 7.8025 7.8025 8.5770 8.5770 8.5905 8.5905 8.6063 8.6063 8.6204 8.6204 8.6466 8.6466 8.6606 8.6606 8.6700 8.6700 8.6831 8.6831 10.1912 10.1912 10.2090 10.2090 10.2270 10.2270 10.2472 10.2472 10.2797 10.2797 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): -7.5132 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1.2974 1.3294 1.3472 1.3481 1.3675 1.3793 1.4539 1.4648 1.4803 1.4910 1.5506 1.5767 1.6095 1.6120 1.6277 1.6781 2.1390 2.2004 2.2016 2.2017 2.2349 2.2436 2.3540 2.3695 2.3804 2.3854 2.5517 2.5588 2.5943 2.5948 2.6540 2.7230 2.9050 2.9414 2.9472 2.9483 2.9657 3.0006 3.0054 3.0075 3.0306 3.0355 3.0991 3.1117 3.1299 3.1314 3.1601 3.2310 3.2959 3.3226 3.3976 3.4019 3.4022 3.4053 3.5232 3.5393 3.5476 3.5647 3.6246 3.6348 3.6650 3.6657 3.6707 3.7064 3.9159 3.9687 3.9939 3.9944 4.0264 4.0288 4.1463 4.1495 4.1610 4.1668 4.2821 4.2829 4.2926 4.2934 4.3326 4.3493 6.7793 6.8024 6.8564 6.8591 6.8735 6.8830 7.0058 7.0148 7.0464 7.0501 7.1490 7.1708 7.1810 7.1890 7.2173 7.2456 9.1423 9.1514 9.1940 9.1968 9.1977 9.2000 9.3101 9.3102 9.3504 9.3555 9.4880 9.4893 9.4946 9.4970 9.5747 9.5764 10.3494 10.3519 10.3616 10.3623 10.3927 10.3977 10.4646 10.4693 10.5078 10.5128 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): -7.5128 -7.5128 -7.5033 -7.5033 -7.4903 -7.4903 -7.4795 -7.4795 -7.4530 -7.4530 -7.4376 -7.4375 -7.4070 -7.4070 -7.3925 -7.3925 -7.3096 -7.3095 -7.2948 -7.2947 -7.2629 -7.2629 -7.2467 -7.2467 -7.2183 -7.2183 -7.2067 -7.2067 -7.1925 -7.1925 -7.1829 -7.1828 -3.7675 -3.7675 -3.7638 -3.7638 -3.7588 -3.7588 -3.7578 -3.7578 -3.7539 -3.7539 -3.7539 -3.7539 -3.7491 -3.7491 -3.7442 -3.7442 -3.6427 -3.6420 -3.6365 -3.6363 -3.6325 -3.6319 -3.6312 -3.6312 -3.6263 -3.6263 -3.6245 -3.6241 -3.6210 -3.6208 -3.6147 -3.6142 -3.1292 -3.1292 -3.1250 -3.1250 -3.1201 -3.1201 -3.1194 -3.1194 -3.1151 -3.1151 -3.1147 -3.1147 -3.1103 -3.1103 -3.1051 -3.1051 -2.9939 -2.9939 -2.9902 -2.9901 -2.9853 -2.9852 -2.9842 -2.9842 -2.9803 -2.9803 -2.9802 -2.9802 -2.9755 -2.9754 -2.9706 -2.9706 -2.9655 -2.9645 -2.9579 -2.9574 -2.9541 -2.9535 -2.9512 -2.9510 -2.9456 -2.9454 -2.9422 -2.9418 -2.9390 -2.9384 -2.9314 -2.9307 0.3849 0.3905 0.4000 0.4078 0.4249 0.4285 0.4463 0.4493 0.4907 0.4928 0.5156 0.5184 0.5457 0.5545 0.5651 0.5723 1.3023 1.3219 1.3315 1.3555 1.3825 1.3967 1.4256 1.4376 1.5052 1.5212 1.5440 1.5698 1.5770 1.6284 1.6415 1.6728 2.1451 2.1679 2.2028 2.2225 2.2476 2.2680 2.3072 2.3149 2.4317 2.4485 2.4992 2.5232 2.5975 2.6476 2.6568 2.7054 2.9076 2.9371 2.9461 2.9556 2.9709 2.9924 2.9960 2.9997 3.0482 3.0536 3.0839 3.0908 3.1170 3.1647 3.1715 3.2106 3.3136 3.3297 3.3607 3.3640 3.4425 3.4499 3.4917 3.5045 3.5754 3.5966 3.6093 3.6354 3.6384 3.6725 3.6870 3.7026 3.9251 3.9537 3.9714 4.0028 4.0435 4.0642 4.0987 4.1109 4.2046 4.2060 4.2475 4.2542 4.3089 4.3217 4.3273 4.3439 6.7857 6.8057 6.8209 6.8498 6.9072 6.9174 6.9689 6.9754 7.0767 7.0894 7.1305 7.1457 7.1801 7.2115 7.2163 7.2424 9.1469 9.1556 9.1692 9.1746 9.2306 9.2322 9.2779 9.2793 9.3851 9.3881 9.4445 9.4481 9.5290 9.5294 9.5677 9.5700 10.3470 10.3518 10.3732 10.3738 10.3918 10.3936 10.4279 10.4328 10.5587 10.5621 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): -7.2206 -7.2180 -7.2165 -7.2160 -7.2154 -7.2140 -7.2134 -7.2128 -7.2111 -7.2110 -7.2105 -7.2085 -7.2084 -7.2079 -7.2069 -7.2066 -7.2062 -7.2055 -7.2054 -7.2043 -7.2040 -7.2036 -7.2029 -7.2028 -7.2012 -7.2009 -7.1986 -7.1983 -7.1968 -7.1957 -7.1943 -7.1931 -3.6742 -3.6738 -3.6701 -3.6698 -3.6651 -3.6649 -3.6645 -3.6642 -3.6602 -3.6600 -3.6599 -3.6593 -3.6554 -3.6551 -3.6502 -3.6497 -3.6494 -3.6492 -3.6458 -3.6455 -3.6409 -3.6406 -3.6397 -3.6395 -3.6360 -3.6360 -3.6359 -3.6356 -3.6311 -3.6308 -3.6263 -3.6263 -3.0244 -3.0241 -3.0202 -3.0201 -3.0152 -3.0151 -3.0147 -3.0144 -3.0103 -3.0102 -3.0095 -3.0095 -3.0055 -3.0054 -2.9998 -2.9998 -2.9952 -2.9948 -2.9912 -2.9907 -2.9863 -2.9858 -2.9855 -2.9851 -2.9814 -2.9813 -2.9809 -2.9808 -2.9766 -2.9760 -2.9716 -2.9713 -2.9528 -2.9527 -2.9491 -2.9490 -2.9442 -2.9440 -2.9431 -2.9430 -2.9392 -2.9392 -2.9391 -2.9390 -2.9344 -2.9343 -2.9296 -2.9294 0.2659 0.2659 0.2756 0.2784 0.2894 0.2931 0.2980 0.2992 0.3034 0.3082 0.3093 0.3228 0.3364 0.3386 0.3461 0.3528 1.3119 1.3211 1.3351 1.3454 1.3607 1.3665 1.3968 1.4011 1.4232 1.4280 1.4472 1.4523 1.4953 1.5065 1.5344 1.5419 1.5531 1.6107 1.6117 1.6806 1.6887 1.7278 1.7600 1.7963 1.7980 1.7987 1.8323 1.8502 1.8531 1.8873 1.9047 1.9097 1.9524 1.9742 1.9843 2.0015 2.0321 2.0338 2.0365 2.0366 2.0759 2.0794 2.0807 2.1427 2.1522 2.1750 2.1757 2.2457 3.1025 3.1048 3.2196 3.2206 3.2560 3.2615 3.2663 3.2699 3.3874 3.4049 3.4215 3.4264 3.4520 3.4569 3.4968 3.5009 3.5623 3.5869 3.5907 3.5992 3.6156 3.6256 3.6265 3.6349 3.7959 3.7980 3.8164 3.8338 3.8598 3.8632 3.9445 3.9504 7.0262 7.0333 7.0430 7.0541 7.2148 7.2234 7.2249 7.2297 7.2570 7.2632 7.2682 7.3235 7.4295 7.4347 7.4445 7.4695 9.6796 9.6809 9.8426 9.8432 9.8466 9.8723 9.8729 9.8986 9.9412 9.9505 10.0295 10.1181 10.1364 10.1411 10.1619 10.1860 10.2143 10.2183 10.2975 10.2993 10.3438 10.3458 10.5476 10.5784 10.5828 10.5870 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): -7.2206 -7.2180 -7.2165 -7.2160 -7.2154 -7.2140 -7.2134 -7.2128 -7.2111 -7.2110 -7.2105 -7.2085 -7.2084 -7.2079 -7.2069 -7.2066 -7.2062 -7.2055 -7.2054 -7.2043 -7.2040 -7.2036 -7.2029 -7.2028 -7.2012 -7.2009 -7.1986 -7.1983 -7.1968 -7.1957 -7.1943 -7.1931 -3.6742 -3.6738 -3.6701 -3.6698 -3.6651 -3.6649 -3.6645 -3.6642 -3.6602 -3.6600 -3.6599 -3.6593 -3.6554 -3.6551 -3.6502 -3.6497 -3.6494 -3.6492 -3.6458 -3.6455 -3.6409 -3.6406 -3.6397 -3.6395 -3.6360 -3.6360 -3.6359 -3.6356 -3.6311 -3.6308 -3.6263 -3.6263 -3.0244 -3.0241 -3.0202 -3.0201 -3.0152 -3.0151 -3.0147 -3.0144 -3.0103 -3.0102 -3.0095 -3.0095 -3.0055 -3.0054 -2.9998 -2.9998 -2.9952 -2.9948 -2.9912 -2.9907 -2.9863 -2.9858 -2.9855 -2.9851 -2.9814 -2.9813 -2.9809 -2.9808 -2.9766 -2.9760 -2.9716 -2.9713 -2.9528 -2.9527 -2.9491 -2.9490 -2.9442 -2.9440 -2.9431 -2.9430 -2.9392 -2.9392 -2.9391 -2.9390 -2.9344 -2.9343 -2.9296 -2.9294 0.2659 0.2659 0.2756 0.2784 0.2895 0.2931 0.2980 0.2987 0.3034 0.3082 0.3100 0.3223 0.3364 0.3389 0.3461 0.3527 1.3122 1.3216 1.3350 1.3452 1.3589 1.3648 1.3996 1.4040 1.4226 1.4274 1.4471 1.4521 1.4939 1.5050 1.5346 1.5422 1.5591 1.5812 1.6502 1.6838 1.6922 1.6966 1.7777 1.7864 1.7891 1.7992 1.8309 1.8610 1.8653 1.8923 1.8998 1.9061 1.9447 1.9752 1.9859 1.9881 2.0273 2.0325 2.0352 2.0533 2.0795 2.0846 2.0910 2.1321 2.1416 2.1514 2.2117 2.2374 3.1170 3.1207 3.1687 3.1713 3.2577 3.2673 3.3248 3.3259 3.3876 3.4047 3.4212 3.4261 3.4391 3.4405 3.4564 3.4598 3.5623 3.5993 3.6155 3.6238 3.6265 3.6324 3.6386 3.6407 3.7586 3.7612 3.8166 3.8337 3.8836 3.8892 3.9365 3.9444 7.0265 7.0333 7.0430 7.0536 7.2149 7.2237 7.2246 7.2295 7.2572 7.2635 7.2684 7.3222 7.4316 7.4347 7.4444 7.4682 9.6986 9.7009 9.7605 9.7623 9.8499 9.8940 9.9412 9.9505 9.9854 9.9862 10.0298 10.1198 10.1344 10.1391 10.1454 10.1461 10.1613 10.1860 10.2168 10.2207 10.5093 10.5098 10.5483 10.5782 10.5818 10.5868 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): -7.5128 -7.5128 -7.5033 -7.5033 -7.4903 -7.4903 -7.4795 -7.4795 -7.4530 -7.4530 -7.4375 -7.4375 -7.4070 -7.4070 -7.3925 -7.3925 -7.3096 -7.3096 -7.2947 -7.2947 -7.2629 -7.2629 -7.2467 -7.2467 -7.2184 -7.2184 -7.2067 -7.2067 -7.1925 -7.1925 -7.1829 -7.1828 -3.7675 -3.7675 -3.7638 -3.7638 -3.7588 -3.7588 -3.7578 -3.7578 -3.7539 -3.7539 -3.7539 -3.7539 -3.7491 -3.7491 -3.7442 -3.7442 -3.6427 -3.6420 -3.6365 -3.6363 -3.6325 -3.6319 -3.6312 -3.6312 -3.6263 -3.6263 -3.6245 -3.6241 -3.6210 -3.6208 -3.6147 -3.6142 -3.1292 -3.1292 -3.1250 -3.1250 -3.1201 -3.1201 -3.1194 -3.1194 -3.1151 -3.1151 -3.1147 -3.1147 -3.1103 -3.1103 -3.1051 -3.1051 -2.9939 -2.9939 -2.9902 -2.9901 -2.9853 -2.9852 -2.9842 -2.9842 -2.9803 -2.9803 -2.9802 -2.9802 -2.9755 -2.9754 -2.9706 -2.9706 -2.9655 -2.9645 -2.9579 -2.9574 -2.9541 -2.9535 -2.9512 -2.9510 -2.9455 -2.9454 -2.9422 -2.9418 -2.9390 -2.9384 -2.9314 -2.9307 0.3849 0.3905 0.4000 0.4078 0.4249 0.4285 0.4464 0.4494 0.4907 0.4927 0.5157 0.5184 0.5457 0.5545 0.5651 0.5723 1.3023 1.3218 1.3315 1.3555 1.3826 1.3966 1.4256 1.4379 1.5048 1.5210 1.5444 1.5700 1.5769 1.6284 1.6413 1.6728 2.1452 2.1677 2.2025 2.2233 2.2478 2.2671 2.3071 2.3155 2.4313 2.4485 2.4996 2.5232 2.5972 2.6478 2.6570 2.7052 2.9084 2.9345 2.9461 2.9580 2.9708 2.9921 2.9952 3.0007 3.0474 3.0527 3.0849 3.0918 3.1161 3.1654 3.1710 3.2104 3.3165 3.3303 3.3571 3.3622 3.4435 3.4519 3.4924 3.5035 3.5743 3.5964 3.6098 3.6354 3.6384 3.6725 3.6875 3.7022 3.9253 3.9533 3.9715 4.0026 4.0439 4.0645 4.0984 4.1110 4.2045 4.2062 4.2473 4.2539 4.3095 4.3222 4.3269 4.3436 6.7856 6.8056 6.8210 6.8500 6.9070 6.9172 6.9690 6.9755 7.0764 7.0892 7.1311 7.1462 7.1796 7.2111 7.2165 7.2426 9.1465 9.1551 9.1700 9.1756 9.2297 9.2312 9.2784 9.2796 9.3850 9.3880 9.4457 9.4493 9.5270 9.5274 9.5688 9.5711 10.3509 10.3554 10.3662 10.3669 10.3968 10.3970 10.4280 10.4315 10.5556 10.5602 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 5.9641 ev ! total energy = -1337.98858346 Ry Harris-Foulkes estimate = -1337.98858346 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.86613406 Ry hartree contribution = 374.20525714 Ry xc contribution = -436.09489105 Ry ewald contribution = -774.23281549 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdI2.save init_run : 16.53s CPU 13.28s WALL ( 1 calls) electrons : 708.16s CPU 555.39s WALL ( 1 calls) Called by init_run: wfcinit : 9.92s CPU 7.89s WALL ( 1 calls) potinit : 1.06s CPU 0.92s WALL ( 1 calls) Called by electrons: c_bands : 424.40s CPU 390.30s WALL ( 14 calls) sum_band : 242.50s CPU 133.82s WALL ( 14 calls) v_of_rho : 3.39s CPU 1.83s WALL ( 14 calls) v_h : 0.22s CPU 0.12s WALL ( 14 calls) v_xc : 3.16s CPU 1.71s WALL ( 14 calls) newd : 38.24s CPU 29.37s WALL ( 14 calls) mix_rho : 1.05s CPU 0.80s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.31s CPU 1.22s WALL ( 203 calls) cegterg : 395.18s CPU 375.15s WALL ( 98 calls) Called by sum_band: sum_band:bec : 10.50s CPU 5.31s WALL ( 98 calls) addusdens : 45.65s CPU 32.05s WALL ( 14 calls) Called by *egterg: h_psi : 224.99s CPU 202.67s WALL ( 597 calls) s_psi : 31.78s CPU 31.77s WALL ( 597 calls) g_psi : 0.47s CPU 0.51s WALL ( 492 calls) cdiaghg : 88.31s CPU 89.78s WALL ( 583 calls) cegterg:over : 20.63s CPU 20.65s WALL ( 492 calls) cegterg:upda : 16.62s CPU 17.13s WALL ( 492 calls) cegterg:last : 6.54s CPU 6.59s WALL ( 98 calls) cdiaghg:chol : 6.04s CPU 6.21s WALL ( 583 calls) cdiaghg:inve : 4.52s CPU 4.67s WALL ( 583 calls) cdiaghg:para : 9.25s CPU 9.33s WALL ( 1166 calls) Called by h_psi: h_psi:vloc : 169.02s CPU 146.74s WALL ( 597 calls) h_psi:vnl : 54.56s CPU 54.80s WALL ( 597 calls) add_vuspsi : 26.91s CPU 27.18s WALL ( 597 calls) General routines calbec : 56.79s CPU 42.47s WALL ( 695 calls) fft : 6.51s CPU 3.74s WALL ( 428 calls) ffts : 0.49s CPU 0.26s WALL ( 112 calls) fftw : 108.10s CPU 74.95s WALL ( 317180 calls) interpolate : 2.05s CPU 1.10s WALL ( 112 calls) Parallel routines fft_scatter : 64.86s CPU 49.90s WALL ( 317720 calls) PWSCF : 12m12.68s CPU 9m41.66s WALL This run was terminated on: 0:37:31 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=