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 = 5744.9646 (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 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 102.6 secs total energy = -1337.91007885 Ry Harris-Foulkes estimate = -1338.05423223 Ry estimated scf accuracy < 0.27693196 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 143.4 secs total energy = -1337.95010056 Ry Harris-Foulkes estimate = -1338.02264530 Ry estimated scf accuracy < 0.11835592 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 3.0 total cpu time spent up to now is 183.4 secs total energy = -1337.98312260 Ry Harris-Foulkes estimate = -1337.99246644 Ry estimated scf accuracy < 0.02021941 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-06, avg # of iterations = 8.7 total cpu time spent up to now is 227.2 secs total energy = -1337.98751207 Ry Harris-Foulkes estimate = -1337.98864135 Ry estimated scf accuracy < 0.00255261 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 11.9 total cpu time spent up to now is 284.5 secs total energy = -1337.98776173 Ry Harris-Foulkes estimate = -1337.98854607 Ry estimated scf accuracy < 0.00222706 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 11.6 total cpu time spent up to now is 331.5 secs total energy = -1337.98818739 Ry Harris-Foulkes estimate = -1337.98827059 Ry estimated scf accuracy < 0.00028914 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 10.6 total cpu time spent up to now is 372.9 secs total energy = -1337.98822515 Ry Harris-Foulkes estimate = -1337.98822759 Ry estimated scf accuracy < 0.00000468 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 417.5 secs total energy = -1337.98822732 Ry Harris-Foulkes estimate = -1337.98823180 Ry estimated scf accuracy < 0.00001551 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 2.3 total cpu time spent up to now is 448.7 secs total energy = -1337.98822935 Ry Harris-Foulkes estimate = -1337.98822960 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 2.1 total cpu time spent up to now is 478.9 secs total energy = -1337.98822939 Ry Harris-Foulkes estimate = -1337.98822944 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 517.0 secs total energy = -1337.98822942 Ry Harris-Foulkes estimate = -1337.98822944 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 547.9 secs total energy = -1337.98822943 Ry Harris-Foulkes estimate = -1337.98822944 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 579.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9621 -7.9621 -7.9387 -7.9387 -7.9341 -7.9341 -7.8851 -7.8851 -7.8848 -7.8848 -7.8171 -7.8171 -7.8148 -7.8148 -7.7731 -7.7731 -7.4622 -7.4622 -7.4131 -7.4131 -7.4111 -7.4111 -7.3244 -7.3244 -7.3242 -7.3242 -7.2554 -7.2554 -7.2518 -7.2518 -7.2215 -7.2215 -3.8025 -3.8025 -3.7943 -3.7943 -3.7926 -3.7926 -3.7848 -3.7848 -3.7834 -3.7834 -3.7753 -3.7753 -3.7741 -3.7741 -3.7662 -3.7662 -3.7658 -3.7658 -3.7577 -3.7577 -3.7560 -3.7560 -3.7482 -3.7482 -3.7469 -3.7469 -3.7387 -3.7387 -3.7376 -3.7376 -3.7289 -3.7289 -3.1856 -3.1856 -3.1769 -3.1769 -3.1752 -3.1752 -3.1674 -3.1674 -3.1660 -3.1660 -3.1579 -3.1579 -3.1567 -3.1567 -3.1479 -3.1479 -3.0735 -3.0735 -3.0651 -3.0651 -3.0635 -3.0635 -3.0556 -3.0556 -3.0543 -3.0543 -3.0461 -3.0461 -3.0450 -3.0450 -3.0365 -3.0365 -3.0347 -3.0347 -3.0260 -3.0260 -3.0244 -3.0244 -3.0166 -3.0166 -3.0153 -3.0153 -3.0071 -3.0071 -3.0059 -3.0059 -2.9972 -2.9972 0.3412 0.3412 0.4211 0.4211 0.4225 0.4225 0.6410 0.6410 0.6411 0.6411 0.9364 0.9364 0.9369 0.9369 1.1112 1.1112 2.3070 2.3070 2.5109 2.5109 2.5114 2.5114 2.8467 2.8467 2.8468 2.8468 3.0544 3.0544 3.0561 3.0561 3.1213 3.1213 3.5335 3.5335 3.5841 3.5841 3.5863 3.5863 3.6212 3.6212 3.6415 3.6415 3.6457 3.6457 3.6641 3.6641 3.6654 3.6654 3.7603 3.7603 3.7705 3.7705 3.7828 3.7828 3.8667 3.8667 3.8669 3.8669 4.0708 4.0708 4.0906 4.0906 4.0965 4.0965 4.1297 4.1297 4.1304 4.1304 4.1717 4.1717 4.1723 4.1723 4.1812 4.1812 4.1836 4.1836 4.2220 4.2220 4.3368 4.3368 4.3520 4.3520 4.3776 4.3776 4.3799 4.3799 4.4377 4.4377 4.4381 4.4381 4.4784 4.4784 4.4836 4.4836 4.5051 4.5051 6.6573 6.6573 6.8625 6.8625 6.8628 6.8628 7.2858 7.2858 7.2858 7.2858 7.6638 7.6638 7.6642 7.6642 7.8183 7.8183 8.5761 8.5761 8.6001 8.6001 8.6090 8.6090 8.6352 8.6352 8.6373 8.6373 8.6558 8.6558 8.6645 8.6645 8.6839 8.6839 10.1720 10.1720 10.2063 10.2063 10.2196 10.2196 10.2631 10.2631 10.2634 10.2635 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): -7.9615 -7.9615 -7.9449 -7.9449 -7.9227 -7.9227 -7.9052 -7.9052 -7.8624 -7.8624 -7.8387 -7.8387 -7.7975 -7.7975 -7.7768 -7.7768 -7.4574 -7.4574 -7.4349 -7.4349 -7.3838 -7.3838 -7.3538 -7.3538 -7.2969 -7.2969 -7.2729 -7.2729 -7.2409 -7.2409 -7.2229 -7.2229 -3.8025 -3.8025 -3.7943 -3.7943 -3.7926 -3.7926 -3.7848 -3.7848 -3.7834 -3.7834 -3.7753 -3.7753 -3.7741 -3.7741 -3.7662 -3.7662 -3.7658 -3.7658 -3.7577 -3.7577 -3.7560 -3.7560 -3.7482 -3.7482 -3.7469 -3.7469 -3.7387 -3.7387 -3.7376 -3.7376 -3.7289 -3.7289 -3.1856 -3.1856 -3.1769 -3.1769 -3.1752 -3.1752 -3.1674 -3.1674 -3.1660 -3.1660 -3.1579 -3.1579 -3.1567 -3.1567 -3.1479 -3.1479 -3.0735 -3.0735 -3.0651 -3.0651 -3.0635 -3.0635 -3.0556 -3.0556 -3.0543 -3.0543 -3.0461 -3.0461 -3.0450 -3.0450 -3.0365 -3.0365 -3.0347 -3.0347 -3.0260 -3.0260 -3.0244 -3.0244 -3.0166 -3.0166 -3.0153 -3.0153 -3.0071 -3.0071 -3.0059 -3.0059 -2.9972 -2.9972 0.3490 0.3490 0.3797 0.3797 0.4809 0.4809 0.5548 0.5548 0.7368 0.7368 0.8375 0.8375 1.0240 1.0240 1.0885 1.0885 2.3336 2.3336 2.4083 2.4083 2.6272 2.6272 2.7424 2.7424 2.9345 2.9345 3.0038 3.0038 3.0895 3.0895 3.1156 3.1156 3.5375 3.5375 3.5604 3.5604 3.6179 3.6179 3.6221 3.6221 3.6375 3.6375 3.6450 3.6450 3.6589 3.6589 3.6636 3.6636 3.7610 3.7610 3.7736 3.7736 3.7844 3.7844 3.8063 3.8063 3.9580 3.9580 4.0646 4.0646 4.0710 4.0710 4.0877 4.0877 4.1031 4.1031 4.1158 4.1158 4.1464 4.1464 4.1645 4.1645 4.1978 4.1978 4.2183 4.2183 4.2644 4.2644 4.3297 4.3297 4.3409 4.3409 4.3618 4.3618 4.3987 4.3987 4.4190 4.4190 4.4548 4.4548 4.4696 4.4696 4.4881 4.4881 4.5047 4.5047 6.6822 6.6822 6.7552 6.7552 6.9945 6.9945 7.1388 7.1388 7.4271 7.4271 7.5553 7.5553 7.7466 7.7466 7.8008 7.8008 8.5763 8.5763 8.5980 8.5980 8.6140 8.6140 8.6264 8.6264 8.6443 8.6443 8.6551 8.6551 8.6638 8.6638 8.6840 8.6840 10.1722 10.1722 10.2033 10.2033 10.2270 10.2270 10.2467 10.2469 10.2801 10.2803 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): -7.5172 -7.5172 -7.5016 -7.5015 -7.4908 -7.4907 -7.4757 -7.4757 -7.4562 -7.4561 -7.4340 -7.4339 -7.4109 -7.4107 -7.3890 -7.3887 -7.3124 -7.3122 -7.2909 -7.2908 -7.2650 -7.2648 -7.2440 -7.2439 -7.2203 -7.2202 -7.2063 -7.2062 -7.1934 -7.1933 -7.1779 -7.1778 -3.7746 -3.7744 -3.7662 -3.7661 -3.7646 -3.7644 -3.7568 -3.7566 -3.7555 -3.7553 -3.7473 -3.7471 -3.7461 -3.7460 -3.7377 -3.7375 -3.6490 -3.6484 -3.6391 -3.6388 -3.6368 -3.6367 -3.6292 -3.6290 -3.6278 -3.6277 -3.6200 -3.6198 -3.6179 -3.6179 -3.6083 -3.6081 -3.1361 -3.1359 -3.1275 -3.1273 -3.1258 -3.1256 -3.1180 -3.1178 -3.1167 -3.1165 -3.1086 -3.1083 -3.1074 -3.1072 -3.0986 -3.0984 -3.0010 -3.0008 -2.9926 -2.9925 -2.9911 -2.9907 -2.9831 -2.9830 -2.9819 -2.9816 -2.9736 -2.9735 -2.9726 -2.9723 -2.9712 -2.9704 -2.9641 -2.9639 -2.9602 -2.9597 -2.9562 -2.9559 -2.9490 -2.9487 -2.9472 -2.9470 -2.9400 -2.9398 -2.9360 -2.9360 -2.9253 -2.9250 0.3724 0.3771 0.4006 0.4079 0.4142 0.4221 0.4571 0.4612 0.4805 0.4825 0.5281 0.5305 0.5486 0.5511 0.5870 0.5886 1.2863 1.3007 1.3315 1.3507 1.3552 1.3819 1.4503 1.4594 1.4854 1.4862 1.5523 1.5951 1.5980 1.6273 1.6841 1.6900 2.1482 2.1722 2.1787 2.2132 2.2325 2.2576 2.3196 2.3215 2.4089 2.4215 2.5173 2.5380 2.5976 2.6508 2.6930 2.7160 2.9082 2.9363 2.9449 2.9564 2.9568 2.9831 2.9914 2.9990 3.0240 3.0242 3.0767 3.0998 3.1149 3.1386 3.1984 3.2353 3.2993 3.3176 3.4054 3.4102 3.4370 3.4406 3.5037 3.5110 3.5888 3.5989 3.6017 3.6109 3.6452 3.6780 3.6825 3.6976 3.9258 3.9535 3.9592 3.9961 4.0534 4.0676 4.0949 4.1029 4.2205 4.2237 4.2309 4.2332 4.3113 4.3154 4.3223 4.3389 6.7660 6.7723 6.8185 6.8424 6.9058 6.9162 6.9728 6.9790 7.0884 7.1011 7.1293 7.1476 7.1981 7.2230 7.2685 7.2728 9.1455 9.1533 9.2021 9.2048 9.2150 9.2154 9.2935 9.2948 9.3698 9.3708 9.4139 9.4159 9.5187 9.5189 9.5621 9.5647 10.3340 10.3357 10.3459 10.3460 10.3923 10.3956 10.4632 10.4660 10.4776 10.4803 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): -7.5172 -7.5171 -7.5025 -7.5025 -7.4870 -7.4869 -7.4809 -7.4808 -7.4493 -7.4492 -7.4411 -7.4410 -7.4063 -7.4061 -7.3915 -7.3913 -7.3102 -7.3100 -7.2948 -7.2946 -7.2598 -7.2597 -7.2487 -7.2486 -7.2171 -7.2170 -7.2086 -7.2085 -7.1929 -7.1928 -7.1779 -7.1779 -3.7746 -3.7744 -3.7662 -3.7661 -3.7646 -3.7644 -3.7568 -3.7566 -3.7555 -3.7553 -3.7473 -3.7471 -3.7461 -3.7460 -3.7377 -3.7375 -3.6490 -3.6484 -3.6391 -3.6388 -3.6368 -3.6367 -3.6291 -3.6290 -3.6278 -3.6277 -3.6200 -3.6198 -3.6179 -3.6179 -3.6083 -3.6081 -3.1361 -3.1359 -3.1275 -3.1273 -3.1258 -3.1256 -3.1180 -3.1178 -3.1167 -3.1165 -3.1086 -3.1083 -3.1074 -3.1072 -3.0986 -3.0984 -3.0010 -3.0008 -2.9926 -2.9925 -2.9911 -2.9907 -2.9831 -2.9830 -2.9819 -2.9816 -2.9736 -2.9735 -2.9726 -2.9723 -2.9712 -2.9704 -2.9641 -2.9639 -2.9602 -2.9597 -2.9562 -2.9560 -2.9487 -2.9485 -2.9475 -2.9472 -2.9399 -2.9397 -2.9361 -2.9360 -2.9253 -2.9250 0.3731 0.3774 0.3952 0.4040 0.4297 0.4344 0.4376 0.4445 0.5012 0.5024 0.5110 0.5123 0.5546 0.5591 0.5854 0.5877 1.2880 1.3007 1.3219 1.3533 1.3637 1.3862 1.4353 1.4495 1.4972 1.4994 1.5476 1.5860 1.5992 1.6331 1.6841 1.6892 2.1448 2.1716 2.1952 2.2113 2.2235 2.2396 2.3474 2.3477 2.3821 2.3888 2.5430 2.5784 2.5796 2.6084 2.6955 2.7310 2.9067 2.9356 2.9423 2.9599 2.9654 2.9772 2.9782 2.9990 3.0383 3.0524 3.0626 3.0633 3.1131 3.1762 3.2009 3.2015 3.3283 3.3312 3.3791 3.3836 3.4395 3.4478 3.5335 3.5404 3.5490 3.5579 3.6213 3.6381 3.6413 3.6733 3.6773 3.7006 3.9177 3.9513 3.9983 3.9999 4.0185 4.0275 4.1432 4.1470 4.1716 4.1720 4.2643 4.2679 4.2969 4.3042 4.3276 4.3416 6.7672 6.7728 6.8155 6.8400 6.9095 6.9200 6.9721 6.9781 7.0817 7.0932 7.1379 7.1586 7.1949 7.2174 7.2689 7.2741 9.1463 9.1539 9.1879 9.1908 9.2469 9.2475 9.2687 9.2704 9.3647 9.3660 9.4376 9.4391 9.4993 9.5001 9.5689 9.5710 10.3373 10.3392 10.3575 10.3592 10.3948 10.3950 10.4006 10.4018 10.5462 10.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 22770 PWs) bands (ev): -7.2336 -7.2309 -7.2238 -7.2234 -7.2212 -7.2208 -7.2175 -7.2150 -7.2143 -7.2142 -7.2124 -7.2117 -7.2116 -7.2098 -7.2081 -7.2055 -7.2049 -7.2049 -7.2029 -7.2023 -7.2023 -7.2004 -7.1988 -7.1963 -7.1950 -7.1934 -7.1924 -7.1908 -7.1895 -7.1870 -7.1842 -7.1816 -3.6817 -3.6804 -3.6728 -3.6719 -3.6712 -3.6700 -3.6633 -3.6625 -3.6620 -3.6609 -3.6568 -3.6557 -3.6539 -3.6530 -3.6527 -3.6516 -3.6486 -3.6474 -3.6469 -3.6462 -3.6436 -3.6429 -3.6392 -3.6379 -3.6378 -3.6370 -3.6296 -3.6285 -3.6284 -3.6277 -3.6201 -3.6193 -3.0325 -3.0304 -3.0235 -3.0217 -3.0215 -3.0196 -3.0141 -3.0124 -3.0120 -3.0103 -3.0045 -3.0032 -3.0025 -3.0023 -3.0017 -3.0011 -2.9938 -2.9938 -2.9929 -2.9923 -2.9918 -2.9918 -2.9843 -2.9835 -2.9831 -2.9827 -2.9748 -2.9739 -2.9738 -2.9734 -2.9651 -2.9645 -2.9603 -2.9591 -2.9521 -2.9507 -2.9503 -2.9492 -2.9427 -2.9412 -2.9411 -2.9401 -2.9331 -2.9318 -2.9317 -2.9308 -2.9234 -2.9222 0.2455 0.2507 0.2725 0.2767 0.2887 0.2909 0.2979 0.3050 0.3062 0.3079 0.3090 0.3257 0.3404 0.3475 0.3728 0.3789 1.2702 1.2766 1.3305 1.3375 1.3605 1.3715 1.4020 1.4164 1.4229 1.4343 1.4483 1.4491 1.5196 1.5365 1.5429 1.5745 1.6011 1.6048 1.6252 1.6317 1.6616 1.7363 1.7414 1.7442 1.7935 1.7975 1.8499 1.8658 1.8743 1.8773 1.9020 1.9033 1.9496 1.9621 1.9647 1.9915 2.0272 2.0301 2.0377 2.0465 2.0577 2.0857 2.0893 2.1473 2.1741 2.1773 2.2205 2.2432 3.0775 3.1262 3.1270 3.2098 3.2196 3.2352 3.2687 3.2720 3.2864 3.4092 3.4233 3.4299 3.4565 3.4583 3.4678 3.5358 3.5468 3.5637 3.6075 3.6220 3.6362 3.6364 3.6392 3.7416 3.7674 3.7888 3.8333 3.8548 3.8844 3.9002 3.9832 4.0049 6.8918 6.8922 7.0320 7.0322 7.2130 7.2149 7.2202 7.2251 7.2359 7.2602 7.2674 7.3245 7.4304 7.4360 7.5880 7.5901 9.6628 9.7010 9.7053 9.7825 9.8448 9.8467 9.8762 9.8802 9.9134 9.9780 10.0290 10.1325 10.1444 10.1572 10.1668 10.2142 10.2601 10.2932 10.2957 10.3090 10.3406 10.3542 10.6324 10.6408 10.8847 10.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0258 ( 22788 PWs) bands (ev): -7.2336 -7.2309 -7.2238 -7.2234 -7.2212 -7.2208 -7.2175 -7.2150 -7.2143 -7.2142 -7.2124 -7.2117 -7.2116 -7.2098 -7.2081 -7.2055 -7.2049 -7.2049 -7.2029 -7.2023 -7.2023 -7.2004 -7.1988 -7.1963 -7.1950 -7.1934 -7.1924 -7.1908 -7.1895 -7.1870 -7.1842 -7.1816 -3.6817 -3.6804 -3.6728 -3.6719 -3.6712 -3.6700 -3.6633 -3.6625 -3.6620 -3.6609 -3.6568 -3.6557 -3.6539 -3.6530 -3.6527 -3.6516 -3.6486 -3.6474 -3.6469 -3.6462 -3.6436 -3.6429 -3.6392 -3.6379 -3.6378 -3.6370 -3.6296 -3.6285 -3.6284 -3.6277 -3.6201 -3.6193 -3.0325 -3.0304 -3.0235 -3.0217 -3.0215 -3.0196 -3.0141 -3.0124 -3.0120 -3.0103 -3.0045 -3.0032 -3.0025 -3.0023 -3.0017 -3.0011 -2.9938 -2.9938 -2.9929 -2.9923 -2.9918 -2.9918 -2.9843 -2.9835 -2.9831 -2.9827 -2.9748 -2.9739 -2.9738 -2.9734 -2.9651 -2.9645 -2.9603 -2.9591 -2.9521 -2.9507 -2.9503 -2.9492 -2.9427 -2.9412 -2.9411 -2.9401 -2.9331 -2.9318 -2.9317 -2.9308 -2.9234 -2.9222 0.2455 0.2507 0.2725 0.2767 0.2887 0.2913 0.2982 0.3028 0.3047 0.3079 0.3134 0.3240 0.3404 0.3479 0.3728 0.3789 1.2706 1.2769 1.3257 1.3371 1.3606 1.3833 1.4017 1.4180 1.4229 1.4260 1.4419 1.4492 1.5274 1.5381 1.5472 1.5755 1.5764 1.6212 1.6311 1.6419 1.6536 1.6899 1.7604 1.7832 1.7957 1.7993 1.8195 1.8545 1.8734 1.8922 1.8984 1.9109 1.9487 1.9590 1.9719 1.9869 2.0166 2.0304 2.0439 2.0459 2.0732 2.0855 2.0899 2.1343 2.1533 2.2094 2.2192 2.2358 3.0898 3.1273 3.1405 3.1506 3.2067 3.2356 3.2703 3.2959 3.3622 3.3948 3.4075 3.4232 3.4377 3.4568 3.4608 3.4874 3.5689 3.5883 3.6078 3.6184 3.6354 3.6368 3.6987 3.7008 3.7674 3.7980 3.8129 3.8339 3.8965 3.9198 3.9831 3.9997 6.8920 6.8924 7.0309 7.0315 7.2074 7.2218 7.2221 7.2251 7.2505 7.2511 7.2674 7.3118 7.4322 7.4408 7.5876 7.5893 9.6818 9.7072 9.7182 9.7493 9.7834 9.7873 9.9005 9.9715 9.9758 10.0027 10.0489 10.1321 10.1369 10.1469 10.1576 10.1611 10.1750 10.2149 10.2518 10.2820 10.5091 10.5170 10.6356 10.6439 10.7064 10.7069 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): -7.5173 -7.5172 -7.5004 -7.5003 -7.4936 -7.4935 -7.4697 -7.4696 -7.4633 -7.4632 -7.4258 -7.4256 -7.4185 -7.4184 -7.3865 -7.3863 -7.3153 -7.3150 -7.2815 -7.2813 -7.2758 -7.2756 -7.2337 -7.2336 -7.2296 -7.2295 -7.2017 -7.2016 -7.1955 -7.1955 -7.1778 -7.1777 -3.7746 -3.7744 -3.7662 -3.7661 -3.7646 -3.7644 -3.7568 -3.7566 -3.7555 -3.7553 -3.7473 -3.7471 -3.7461 -3.7460 -3.7377 -3.7375 -3.6490 -3.6484 -3.6391 -3.6388 -3.6368 -3.6367 -3.6291 -3.6290 -3.6278 -3.6277 -3.6200 -3.6198 -3.6179 -3.6179 -3.6083 -3.6081 -3.1361 -3.1359 -3.1275 -3.1273 -3.1258 -3.1256 -3.1180 -3.1178 -3.1167 -3.1165 -3.1086 -3.1083 -3.1074 -3.1072 -3.0986 -3.0984 -3.0010 -3.0008 -2.9926 -2.9925 -2.9911 -2.9907 -2.9831 -2.9830 -2.9819 -2.9816 -2.9736 -2.9735 -2.9726 -2.9723 -2.9712 -2.9704 -2.9641 -2.9639 -2.9602 -2.9597 -2.9562 -2.9559 -2.9489 -2.9487 -2.9473 -2.9471 -2.9399 -2.9398 -2.9361 -2.9360 -2.9253 -2.9250 0.3725 0.3772 0.3997 0.4073 0.4155 0.4232 0.4558 0.4600 0.4814 0.4833 0.5282 0.5306 0.5483 0.5507 0.5871 0.5886 1.2910 1.3017 1.3125 1.3466 1.3885 1.4050 1.4053 1.4268 1.5163 1.5354 1.5381 1.5509 1.5983 1.6490 1.6843 1.6848 2.1492 2.1714 2.1726 2.2147 2.2587 2.2680 2.2841 2.2982 2.4464 2.4630 2.4813 2.5008 2.6114 2.6677 2.6901 2.7097 2.9070 2.9360 2.9430 2.9563 2.9585 2.9919 2.9934 2.9986 3.0122 3.0232 3.0897 3.0960 3.1004 3.1450 3.2065 3.2268 3.3182 3.3238 3.3713 3.3784 3.4696 3.4782 3.4983 3.5033 3.5649 3.5723 3.6206 3.6429 3.6456 3.6653 3.6762 3.7024 3.9280 3.9531 3.9567 3.9976 4.0453 4.0583 4.1129 4.1195 4.1891 4.1898 4.2646 4.2710 4.2926 4.2978 4.3294 4.3435 6.7617 6.7705 6.8497 6.8591 6.8614 6.8826 7.0311 7.0344 7.0362 7.0386 7.1520 7.1840 7.1918 7.2056 7.2687 7.2747 9.1492 9.1572 9.1817 9.1840 9.2376 9.2381 9.3081 9.3094 9.3259 9.3274 9.4577 9.4589 9.4919 9.4929 9.5685 9.5705 10.3327 10.3347 10.3541 10.3549 10.3872 10.3904 10.4225 10.4243 10.5507 10.5534 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 6.1904 ev ! total energy = -1337.98822943 Ry Harris-Foulkes estimate = -1337.98822943 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.76654232 Ry hartree contribution = 374.15761377 Ry xc contribution = -436.09575762 Ry ewald contribution = -774.28354325 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdI2.save init_run : 16.54s CPU 13.25s WALL ( 1 calls) electrons : 714.90s CPU 563.76s WALL ( 1 calls) Called by init_run: wfcinit : 10.00s CPU 7.85s WALL ( 1 calls) potinit : 1.07s CPU 0.92s WALL ( 1 calls) Called by electrons: c_bands : 434.49s CPU 399.94s WALL ( 14 calls) sum_band : 239.08s CPU 133.12s WALL ( 14 calls) v_of_rho : 3.14s CPU 1.68s WALL ( 14 calls) v_h : 0.22s CPU 0.11s WALL ( 14 calls) v_xc : 2.92s CPU 1.57s WALL ( 14 calls) newd : 38.76s CPU 29.39s WALL ( 14 calls) mix_rho : 1.03s CPU 0.79s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.28s CPU 1.21s WALL ( 203 calls) cegterg : 405.23s CPU 384.77s WALL ( 98 calls) Called by sum_band: sum_band:bec : 10.52s CPU 5.33s WALL ( 98 calls) addusdens : 43.66s CPU 32.18s WALL ( 14 calls) Called by *egterg: h_psi : 226.90s CPU 203.93s WALL ( 626 calls) s_psi : 32.12s CPU 32.13s WALL ( 626 calls) g_psi : 0.48s CPU 0.51s WALL ( 521 calls) cdiaghg : 95.24s CPU 96.62s WALL ( 612 calls) cegterg:over : 21.13s CPU 21.12s WALL ( 521 calls) cegterg:upda : 17.17s CPU 17.76s WALL ( 521 calls) cegterg:last : 6.61s CPU 6.65s WALL ( 98 calls) cdiaghg:chol : 6.57s CPU 6.69s WALL ( 612 calls) cdiaghg:inve : 4.92s CPU 5.01s WALL ( 612 calls) cdiaghg:para : 9.90s CPU 10.04s WALL ( 1224 calls) Called by h_psi: h_psi:vloc : 170.89s CPU 147.97s WALL ( 626 calls) h_psi:vnl : 54.62s CPU 54.83s WALL ( 626 calls) add_vuspsi : 27.07s CPU 27.32s WALL ( 626 calls) General routines calbec : 56.81s CPU 42.40s WALL ( 724 calls) fft : 5.29s CPU 3.09s WALL ( 428 calls) ffts : 0.42s CPU 0.21s WALL ( 112 calls) fftw : 110.10s CPU 76.47s WALL ( 319396 calls) interpolate : 1.90s CPU 1.02s WALL ( 112 calls) Parallel routines fft_scatter : 65.71s CPU 50.79s WALL ( 319936 calls) PWSCF : 12m19.47s CPU 9m47.73s WALL This run was terminated on: 0:37:36 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=