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 43502 5006 785 Max 79 19 6 43551 5113 840 Sum 2839 673 199 1567281 181989 29181 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 5744.9636 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.012438 celldm(2)= 1.000000 celldm(3)= 12.896224 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 12.896224 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.077542 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.0258474), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.0258474), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.0258474), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.0258474), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 1567281 G-vectors FFT dimensions: ( 72, 72, 864) Smooth grid: 181989 G-vectors FFT dimensions: ( 32, 32, 405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.07 Mb ( 1328, 250) NL pseudopotentials 8.27 Mb ( 664, 816) Each V/rho on FFT grid 1.90 Mb ( 124416) Each G-vector array 0.33 Mb ( 43537) G-vector shells 0.16 Mb ( 20511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.26 Mb ( 1328, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 6.23 Mb ( 816, 2, 250) Arrays for rho mixing 15.19 Mb ( 124416, 8) Initial potential from superposition of free atoms starting charge 207.96782, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 16.5 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 104.5 secs total energy = -1337.90971611 Ry Harris-Foulkes estimate = -1338.05389305 Ry estimated scf accuracy < 0.27707251 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 145.8 secs total energy = -1337.94967150 Ry Harris-Foulkes estimate = -1338.02234831 Ry estimated scf accuracy < 0.11859315 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-05, avg # of iterations = 3.6 total cpu time spent up to now is 187.3 secs total energy = -1337.98278817 Ry Harris-Foulkes estimate = -1337.99219722 Ry estimated scf accuracy < 0.02037607 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 9.3 total cpu time spent up to now is 231.6 secs total energy = -1337.98728528 Ry Harris-Foulkes estimate = -1337.98828571 Ry estimated scf accuracy < 0.00232997 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 11.6 total cpu time spent up to now is 288.6 secs total energy = -1337.98755307 Ry Harris-Foulkes estimate = -1337.98812154 Ry estimated scf accuracy < 0.00146619 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-07, avg # of iterations = 11.4 total cpu time spent up to now is 335.4 secs total energy = -1337.98785954 Ry Harris-Foulkes estimate = -1337.98797265 Ry estimated scf accuracy < 0.00039547 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 10.3 total cpu time spent up to now is 378.0 secs total energy = -1337.98790999 Ry Harris-Foulkes estimate = -1337.98791258 Ry estimated scf accuracy < 0.00000485 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 3.9 total cpu time spent up to now is 422.7 secs total energy = -1337.98791215 Ry Harris-Foulkes estimate = -1337.98791714 Ry estimated scf accuracy < 0.00001778 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 454.4 secs total energy = -1337.98791445 Ry Harris-Foulkes estimate = -1337.98791471 Ry estimated scf accuracy < 0.00000090 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 484.6 secs total energy = -1337.98791447 Ry Harris-Foulkes estimate = -1337.98791455 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.9 total cpu time spent up to now is 520.6 secs total energy = -1337.98791451 Ry Harris-Foulkes estimate = -1337.98791453 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-11, avg # of iterations = 2.0 total cpu time spent up to now is 551.7 secs total energy = -1337.98791452 Ry Harris-Foulkes estimate = -1337.98791453 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-12, avg # of iterations = 2.3 total cpu time spent up to now is 583.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9593 -7.9593 -7.9390 -7.9390 -7.9341 -7.9341 -7.8847 -7.8847 -7.8845 -7.8845 -7.8173 -7.8173 -7.8133 -7.8133 -7.7740 -7.7740 -7.4608 -7.4608 -7.4141 -7.4141 -7.4101 -7.4101 -7.3240 -7.3240 -7.3239 -7.3239 -7.2552 -7.2552 -7.2506 -7.2506 -7.2232 -7.2232 -3.7977 -3.7977 -3.7928 -3.7928 -3.7884 -3.7884 -3.7847 -3.7847 -3.7837 -3.7837 -3.7791 -3.7791 -3.7745 -3.7745 -3.7705 -3.7705 -3.7615 -3.7615 -3.7563 -3.7563 -3.7518 -3.7518 -3.7481 -3.7481 -3.7472 -3.7472 -3.7426 -3.7426 -3.7379 -3.7379 -3.7336 -3.7336 -3.1809 -3.1809 -3.1755 -3.1755 -3.1709 -3.1709 -3.1673 -3.1673 -3.1663 -3.1663 -3.1617 -3.1617 -3.1571 -3.1571 -3.1525 -3.1525 -3.0687 -3.0687 -3.0637 -3.0637 -3.0592 -3.0592 -3.0556 -3.0556 -3.0546 -3.0546 -3.0500 -3.0500 -3.0453 -3.0453 -3.0413 -3.0413 -3.0300 -3.0300 -3.0247 -3.0247 -3.0202 -3.0202 -3.0165 -3.0165 -3.0156 -3.0156 -3.0109 -3.0109 -3.0063 -3.0063 -3.0018 -3.0018 0.3409 0.3409 0.4187 0.4187 0.4229 0.4229 0.6409 0.6409 0.6409 0.6409 0.9357 0.9357 0.9394 0.9394 1.1125 1.1125 2.3072 2.3072 2.5102 2.5102 2.5131 2.5131 2.8476 2.8476 2.8476 2.8476 3.0537 3.0537 3.0577 3.0577 3.1202 3.1202 3.5361 3.5361 3.5838 3.5838 3.5883 3.5883 3.6237 3.6237 3.6414 3.6414 3.6459 3.6459 3.6634 3.6634 3.6643 3.6643 3.7637 3.7637 3.7711 3.7711 3.7802 3.7802 3.8670 3.8670 3.8671 3.8671 4.0757 4.0757 4.0915 4.0915 4.0976 4.0976 4.1303 4.1303 4.1308 4.1308 4.1714 4.1714 4.1742 4.1742 4.1798 4.1798 4.1848 4.1848 4.2195 4.2195 4.3374 4.3374 4.3524 4.3524 4.3755 4.3755 4.3801 4.3801 4.4377 4.4377 4.4379 4.4379 4.4794 4.4794 4.4849 4.4849 4.5030 4.5030 6.6595 6.6595 6.8618 6.8618 6.8649 6.8649 7.2842 7.2842 7.2843 7.2843 7.6596 7.6596 7.6628 7.6628 7.8154 7.8154 8.5851 8.5851 8.6060 8.6060 8.6137 8.6137 8.6373 8.6373 8.6385 8.6385 8.6526 8.6526 8.6606 8.6606 8.6755 8.6755 10.1677 10.1677 10.1924 10.1924 10.2113 10.2113 10.2629 10.2629 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): -7.9583 -7.9583 -7.9457 -7.9457 -7.9225 -7.9225 -7.9050 -7.9050 -7.8620 -7.8620 -7.8383 -7.8383 -7.7960 -7.7960 -7.7784 -7.7784 -7.4555 -7.4555 -7.4356 -7.4356 -7.3836 -7.3836 -7.3535 -7.3535 -7.2966 -7.2966 -7.2725 -7.2725 -7.2394 -7.2394 -7.2252 -7.2252 -3.7977 -3.7977 -3.7928 -3.7928 -3.7884 -3.7884 -3.7847 -3.7847 -3.7837 -3.7837 -3.7791 -3.7791 -3.7745 -3.7745 -3.7705 -3.7705 -3.7615 -3.7615 -3.7563 -3.7563 -3.7518 -3.7518 -3.7481 -3.7481 -3.7472 -3.7472 -3.7426 -3.7426 -3.7379 -3.7379 -3.7336 -3.7336 -3.1809 -3.1809 -3.1755 -3.1755 -3.1709 -3.1709 -3.1673 -3.1673 -3.1663 -3.1663 -3.1617 -3.1617 -3.1571 -3.1571 -3.1525 -3.1525 -3.0687 -3.0687 -3.0637 -3.0637 -3.0592 -3.0592 -3.0556 -3.0556 -3.0546 -3.0546 -3.0500 -3.0500 -3.0453 -3.0453 -3.0413 -3.0413 -3.0300 -3.0300 -3.0247 -3.0247 -3.0202 -3.0202 -3.0165 -3.0165 -3.0156 -3.0156 -3.0109 -3.0109 -3.0063 -3.0063 -3.0018 -3.0018 0.3493 0.3493 0.3779 0.3779 0.4803 0.4803 0.5543 0.5543 0.7369 0.7369 0.8380 0.8380 1.0255 1.0255 1.0894 1.0894 2.3341 2.3341 2.4083 2.4083 2.6280 2.6280 2.7433 2.7433 2.9352 2.9352 3.0043 3.0043 3.0905 3.0905 3.1140 3.1140 3.5407 3.5407 3.5604 3.5604 3.6193 3.6193 3.6247 3.6247 3.6367 3.6367 3.6470 3.6470 3.6571 3.6571 3.6624 3.6624 3.7645 3.7645 3.7739 3.7739 3.7823 3.7823 3.8059 3.8059 3.9585 3.9585 4.0653 4.0653 4.0761 4.0761 4.0884 4.0884 4.1043 4.1043 4.1163 4.1163 4.1467 4.1467 4.1643 4.1643 4.1983 4.1983 4.2152 4.2152 4.2655 4.2655 4.3299 4.3299 4.3422 4.3422 4.3599 4.3599 4.3982 4.3982 4.4185 4.4185 4.4551 4.4551 4.4701 4.4701 4.4900 4.4900 4.5024 4.5024 6.6845 6.6845 6.7563 6.7563 6.9945 6.9945 7.1380 7.1380 7.4249 7.4249 7.5527 7.5527 7.7442 7.7442 7.7976 7.7976 8.5853 8.5853 8.6037 8.6037 8.6190 8.6190 8.6287 8.6287 8.6451 8.6451 8.6518 8.6518 8.6602 8.6602 8.6755 8.6755 10.1684 10.1684 10.1885 10.1885 10.2200 10.2201 10.2430 10.2430 10.2832 10.2832 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): -7.5134 -7.5134 -7.5026 -7.5026 -7.4876 -7.4876 -7.4798 -7.4798 -7.4501 -7.4501 -7.4393 -7.4393 -7.4048 -7.4048 -7.3926 -7.3926 -7.3079 -7.3079 -7.2965 -7.2965 -7.2579 -7.2579 -7.2503 -7.2503 -7.2147 -7.2147 -7.2097 -7.2097 -7.1915 -7.1915 -7.1809 -7.1809 -3.7698 -3.7698 -3.7648 -3.7648 -3.7603 -3.7603 -3.7566 -3.7566 -3.7557 -3.7557 -3.7510 -3.7510 -3.7464 -3.7464 -3.7423 -3.7423 -3.6443 -3.6441 -3.6378 -3.6377 -3.6328 -3.6327 -3.6290 -3.6290 -3.6280 -3.6280 -3.6234 -3.6234 -3.6185 -3.6184 -3.6126 -3.6124 -3.1314 -3.1314 -3.1260 -3.1260 -3.1215 -3.1215 -3.1179 -3.1179 -3.1169 -3.1169 -3.1123 -3.1123 -3.1076 -3.1076 -3.1032 -3.1032 -2.9962 -2.9962 -2.9912 -2.9911 -2.9867 -2.9866 -2.9831 -2.9829 -2.9821 -2.9820 -2.9774 -2.9774 -2.9728 -2.9728 -2.9689 -2.9687 -2.9666 -2.9664 -2.9590 -2.9588 -2.9530 -2.9529 -2.9493 -2.9492 -2.9468 -2.9467 -2.9425 -2.9425 -2.9367 -2.9366 -2.9293 -2.9291 0.3720 0.3729 0.3907 0.3928 0.4186 0.4211 0.4509 0.4524 0.4914 0.4925 0.5294 0.5323 0.5641 0.5665 0.5917 0.5926 1.2892 1.2915 1.3097 1.3227 1.3734 1.3805 1.4167 1.4261 1.5044 1.5149 1.5575 1.5772 1.6406 1.6567 1.6936 1.7000 2.1570 2.1672 2.1713 2.1912 2.2447 2.2600 2.2902 2.2938 2.4308 2.4409 2.4974 2.5054 2.6462 2.6829 2.7045 2.7059 2.9176 2.9342 2.9414 2.9507 2.9550 2.9590 2.9764 2.9948 3.0210 3.0228 3.0461 3.0709 3.1379 3.1419 3.2215 3.2405 3.3091 3.3126 3.4148 3.4188 3.4677 3.4730 3.4977 3.5011 3.5721 3.5761 3.6153 3.6292 3.6532 3.6618 3.6824 3.6962 3.9397 3.9476 3.9497 3.9729 4.0714 4.0760 4.0917 4.0985 4.2020 4.2027 4.2535 4.2562 4.2950 4.2971 4.3249 4.3331 6.7523 6.7571 6.8333 6.8337 6.8595 6.8753 7.0393 7.0412 7.0452 7.0467 7.1770 7.1957 7.2294 7.2314 7.2800 7.2835 9.1606 9.1654 9.1907 9.1914 9.2535 9.2537 9.2925 9.2934 9.3234 9.3242 9.4364 9.4368 9.4844 9.4851 9.5472 9.5481 10.3314 10.3325 10.3517 10.3524 10.3592 10.3597 10.4027 10.4027 10.5635 10.5637 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): -7.5137 -7.5137 -7.4999 -7.4999 -7.4942 -7.4942 -7.4679 -7.4679 -7.4644 -7.4644 -7.4243 -7.4243 -7.4182 -7.4182 -7.3869 -7.3869 -7.3140 -7.3140 -7.2830 -7.2830 -7.2742 -7.2742 -7.2352 -7.2352 -7.2272 -7.2272 -7.2013 -7.2013 -7.1945 -7.1945 -7.1805 -7.1805 -3.7698 -3.7698 -3.7648 -3.7648 -3.7603 -3.7603 -3.7566 -3.7566 -3.7557 -3.7557 -3.7510 -3.7510 -3.7464 -3.7464 -3.7423 -3.7423 -3.6443 -3.6441 -3.6378 -3.6377 -3.6328 -3.6327 -3.6289 -3.6289 -3.6281 -3.6280 -3.6234 -3.6234 -3.6185 -3.6184 -3.6126 -3.6124 -3.1314 -3.1314 -3.1260 -3.1260 -3.1215 -3.1215 -3.1179 -3.1179 -3.1169 -3.1169 -3.1123 -3.1123 -3.1076 -3.1076 -3.1032 -3.1032 -2.9962 -2.9962 -2.9912 -2.9911 -2.9867 -2.9866 -2.9831 -2.9829 -2.9821 -2.9820 -2.9774 -2.9774 -2.9728 -2.9728 -2.9689 -2.9687 -2.9666 -2.9664 -2.9590 -2.9588 -2.9532 -2.9531 -2.9485 -2.9484 -2.9476 -2.9476 -2.9423 -2.9423 -2.9367 -2.9366 -2.9293 -2.9291 0.3726 0.3734 0.3884 0.3911 0.4259 0.4272 0.4413 0.4439 0.5022 0.5048 0.5194 0.5205 0.5685 0.5722 0.5903 0.5906 1.2844 1.2894 1.3315 1.3325 1.3414 1.3623 1.4623 1.4638 1.4677 1.4678 1.5759 1.6113 1.6307 1.6324 1.6964 1.7050 2.1522 2.1642 2.1804 2.2009 2.2360 2.2434 2.2966 2.3061 2.4221 2.4286 2.5094 2.5261 2.6327 2.6487 2.7123 2.7312 2.9174 2.9349 2.9407 2.9465 2.9542 2.9643 2.9881 2.9922 3.0008 3.0167 3.0696 3.0932 3.1101 3.1238 3.2312 3.2386 3.3289 3.3326 3.3843 3.3896 3.4719 3.4769 3.5261 3.5331 3.5456 3.5491 3.6275 3.6345 3.6474 3.6629 3.6832 3.6951 3.9254 3.9399 3.9803 3.9957 4.0259 4.0351 4.1519 4.1539 4.1614 4.1633 4.2691 4.2699 4.2897 4.2938 4.3245 4.3323 6.7615 6.7637 6.7978 6.8081 6.9100 6.9162 6.9748 6.9793 7.0933 7.1021 7.1650 7.1750 7.2309 7.2392 7.2806 7.2832 9.1568 9.1612 9.2067 9.2082 9.2383 9.2391 9.2745 9.2752 9.3563 9.3570 9.4232 9.4238 9.4817 9.4825 9.5508 9.5516 10.3285 10.3296 10.3467 10.3468 10.3734 10.3746 10.4101 10.4121 10.4949 10.4956 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): -7.2217 -7.2200 -7.2191 -7.2174 -7.2165 -7.2154 -7.2139 -7.2128 -7.2119 -7.2109 -7.2100 -7.2094 -7.2083 -7.2074 -7.2074 -7.2073 -7.2062 -7.2048 -7.2046 -7.2037 -7.2027 -7.2016 -7.2002 -7.1990 -7.1981 -7.1970 -7.1960 -7.1955 -7.1944 -7.1934 -7.1928 -7.1902 -3.6766 -3.6765 -3.6710 -3.6710 -3.6664 -3.6663 -3.6631 -3.6627 -3.6617 -3.6617 -3.6571 -3.6571 -3.6525 -3.6525 -3.6517 -3.6513 -3.6480 -3.6475 -3.6468 -3.6468 -3.6423 -3.6423 -3.6387 -3.6381 -3.6377 -3.6377 -3.6331 -3.6331 -3.6284 -3.6284 -3.6245 -3.6244 -3.0275 -3.0274 -3.0213 -3.0212 -3.0163 -3.0163 -3.0130 -3.0130 -3.0117 -3.0117 -3.0071 -3.0070 -3.0024 -3.0024 -2.9974 -2.9971 -2.9968 -2.9967 -2.9923 -2.9923 -2.9878 -2.9878 -2.9840 -2.9835 -2.9832 -2.9832 -2.9786 -2.9785 -2.9739 -2.9739 -2.9697 -2.9694 -2.9551 -2.9550 -2.9501 -2.9500 -2.9456 -2.9455 -2.9420 -2.9417 -2.9410 -2.9409 -2.9363 -2.9362 -2.9317 -2.9316 -2.9276 -2.9275 0.2460 0.2466 0.2622 0.2631 0.2811 0.2829 0.3007 0.3052 0.3065 0.3077 0.3348 0.3381 0.3585 0.3592 0.3791 0.3798 1.2630 1.2653 1.3027 1.3058 1.3396 1.3552 1.3777 1.4304 1.4349 1.4398 1.4827 1.5046 1.5432 1.5591 1.5891 1.5941 1.5955 1.5962 1.6046 1.6393 1.6460 1.6890 1.7305 1.7358 1.7412 1.8293 1.8404 1.8666 1.8868 1.8940 1.9143 1.9189 1.9227 1.9257 1.9618 1.9970 2.0003 2.0153 2.0429 2.0465 2.0560 2.0692 2.1358 2.1767 2.1799 2.1819 2.2307 2.2455 3.0739 3.0988 3.1447 3.1896 3.1943 3.2035 3.2188 3.2813 3.3075 3.3201 3.3203 3.4385 3.4542 3.4603 3.4635 3.4998 3.5881 3.5892 3.6003 3.6363 3.6385 3.7107 3.7115 3.7543 3.7810 3.7849 3.8697 3.8732 3.9209 3.9221 4.0047 4.0205 6.8705 6.8707 6.9473 6.9477 7.0808 7.0818 7.2151 7.2160 7.2463 7.2520 7.3887 7.3994 7.5111 7.5116 7.6145 7.6159 9.6514 9.6776 9.7099 9.7561 9.8193 9.8255 9.8452 9.8721 9.8859 9.8953 9.9705 10.0369 10.1274 10.1742 10.2815 10.2987 10.3145 10.3210 10.3226 10.3434 10.5323 10.5467 10.8534 10.8619 10.8710 10.8760 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): -7.2217 -7.2200 -7.2191 -7.2174 -7.2165 -7.2154 -7.2139 -7.2128 -7.2119 -7.2109 -7.2100 -7.2094 -7.2083 -7.2074 -7.2074 -7.2073 -7.2063 -7.2048 -7.2046 -7.2037 -7.2027 -7.2016 -7.2002 -7.1990 -7.1981 -7.1970 -7.1960 -7.1955 -7.1944 -7.1934 -7.1928 -7.1902 -3.6766 -3.6765 -3.6710 -3.6710 -3.6664 -3.6663 -3.6631 -3.6627 -3.6617 -3.6617 -3.6571 -3.6571 -3.6525 -3.6525 -3.6517 -3.6513 -3.6480 -3.6475 -3.6468 -3.6468 -3.6423 -3.6423 -3.6387 -3.6381 -3.6377 -3.6377 -3.6331 -3.6331 -3.6284 -3.6284 -3.6245 -3.6244 -3.0275 -3.0274 -3.0213 -3.0212 -3.0163 -3.0163 -3.0130 -3.0130 -3.0117 -3.0117 -3.0071 -3.0070 -3.0024 -3.0024 -2.9974 -2.9971 -2.9968 -2.9967 -2.9923 -2.9923 -2.9878 -2.9878 -2.9840 -2.9835 -2.9832 -2.9832 -2.9786 -2.9785 -2.9739 -2.9739 -2.9697 -2.9694 -2.9551 -2.9550 -2.9501 -2.9500 -2.9456 -2.9455 -2.9420 -2.9417 -2.9410 -2.9409 -2.9363 -2.9362 -2.9317 -2.9316 -2.9276 -2.9275 0.2460 0.2466 0.2626 0.2629 0.2820 0.2824 0.2989 0.3007 0.3076 0.3145 0.3339 0.3355 0.3591 0.3603 0.3790 0.3795 1.2648 1.2662 1.2951 1.3023 1.3530 1.3628 1.3778 1.4105 1.4291 1.4349 1.5035 1.5172 1.5480 1.5556 1.5713 1.5723 1.5868 1.6078 1.6384 1.6463 1.6497 1.6649 1.6851 1.7666 1.7789 1.8318 1.8368 1.8401 1.8832 1.8839 1.8974 1.9279 1.9392 1.9422 1.9824 1.9833 1.9898 1.9930 2.0424 2.0559 2.0622 2.0969 2.1185 2.1402 2.1879 2.2140 2.2275 2.2379 3.0875 3.1012 3.1377 3.1603 3.1868 3.2066 3.2238 3.2868 3.3110 3.3184 3.3846 3.3949 3.4383 3.4527 3.4672 3.5080 3.5709 3.5953 3.5966 3.6292 3.6629 3.7071 3.7151 3.7802 3.7862 3.7896 3.8190 3.8661 3.9162 3.9570 4.0061 4.0119 6.8688 6.8690 6.9530 6.9534 7.0710 7.0714 7.2148 7.2289 7.2463 7.2701 7.3754 7.3791 7.5200 7.5242 7.6117 7.6121 9.6715 9.6843 9.7279 9.7363 9.7613 9.7915 9.7960 9.8680 9.9680 10.0085 10.0090 10.0654 10.1173 10.1292 10.1611 10.1747 10.2528 10.2825 10.5041 10.5153 10.5616 10.5747 10.7020 10.7027 10.8372 10.8440 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): -7.5134 -7.5134 -7.5021 -7.5021 -7.4897 -7.4897 -7.4770 -7.4770 -7.4543 -7.4543 -7.4347 -7.4346 -7.4088 -7.4088 -7.3900 -7.3900 -7.3113 -7.3113 -7.2905 -7.2905 -7.2664 -7.2664 -7.2419 -7.2418 -7.2216 -7.2216 -7.2041 -7.2041 -7.1930 -7.1930 -7.1806 -7.1806 -3.7698 -3.7698 -3.7648 -3.7648 -3.7603 -3.7603 -3.7566 -3.7566 -3.7557 -3.7557 -3.7510 -3.7510 -3.7464 -3.7464 -3.7423 -3.7423 -3.6443 -3.6441 -3.6378 -3.6377 -3.6327 -3.6327 -3.6290 -3.6290 -3.6280 -3.6280 -3.6234 -3.6234 -3.6185 -3.6184 -3.6126 -3.6124 -3.1314 -3.1314 -3.1260 -3.1260 -3.1215 -3.1215 -3.1179 -3.1179 -3.1169 -3.1169 -3.1123 -3.1123 -3.1076 -3.1076 -3.1032 -3.1032 -2.9962 -2.9962 -2.9912 -2.9911 -2.9867 -2.9866 -2.9831 -2.9829 -2.9821 -2.9820 -2.9774 -2.9774 -2.9728 -2.9728 -2.9689 -2.9687 -2.9666 -2.9664 -2.9590 -2.9588 -2.9531 -2.9530 -2.9490 -2.9490 -2.9471 -2.9470 -2.9424 -2.9424 -2.9367 -2.9366 -2.9293 -2.9291 0.3710 0.3722 0.3966 0.3972 0.4091 0.4132 0.4659 0.4665 0.4774 0.4776 0.5375 0.5422 0.5594 0.5600 0.5926 0.5938 1.2881 1.2918 1.3117 1.3218 1.3717 1.3833 1.4162 1.4229 1.5051 1.5219 1.5592 1.5669 1.6383 1.6663 1.6947 1.6947 2.1512 2.1657 2.1938 2.2005 2.2082 2.2329 2.3533 2.3554 2.3624 2.3627 2.5573 2.5806 2.6006 2.6111 2.7183 2.7355 2.9179 2.9344 2.9401 2.9470 2.9592 2.9685 2.9732 2.9813 3.0272 3.0291 3.0549 3.0549 3.1389 3.1737 3.1975 3.2015 3.3416 3.3452 3.4002 3.4053 3.4470 3.4518 3.5207 3.5243 3.5749 3.5854 3.6016 3.6062 3.6623 3.6786 3.6791 3.6891 3.9231 3.9397 3.9826 3.9930 4.0322 4.0445 4.1176 4.1210 4.2072 4.2083 4.2386 4.2388 4.3103 4.3104 4.3169 4.3279 6.7585 6.7615 6.8037 6.8132 6.9040 6.9099 6.9761 6.9809 7.1035 7.1139 7.1514 7.1586 7.2380 7.2493 7.2786 7.2795 9.1608 9.1659 9.1972 9.1974 9.2333 9.2333 9.2964 9.2971 9.3562 9.3568 9.3970 9.3980 9.5075 9.5075 9.5405 9.5417 10.3250 10.3251 10.3416 10.3420 10.3701 10.3718 10.4393 10.4397 10.4878 10.4901 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 6.1808 ev ! total energy = -1337.98791453 Ry Harris-Foulkes estimate = -1337.98791453 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.66429403 Ry hartree contribution = 374.10879997 Ry xc contribution = -436.09658110 Ry ewald contribution = -774.33583936 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdI2.save init_run : 16.50s CPU 13.28s WALL ( 1 calls) electrons : 720.43s CPU 567.98s WALL ( 1 calls) Called by init_run: wfcinit : 9.96s CPU 7.91s WALL ( 1 calls) potinit : 1.05s CPU 0.91s WALL ( 1 calls) Called by electrons: c_bands : 436.50s CPU 401.78s WALL ( 14 calls) sum_band : 243.33s CPU 135.51s WALL ( 14 calls) v_of_rho : 3.09s CPU 1.65s WALL ( 14 calls) v_h : 0.22s CPU 0.11s WALL ( 14 calls) v_xc : 2.87s CPU 1.54s WALL ( 14 calls) newd : 38.04s CPU 29.13s WALL ( 14 calls) mix_rho : 1.05s CPU 0.79s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.32s CPU 1.23s WALL ( 203 calls) cegterg : 407.22s CPU 386.63s WALL ( 98 calls) Called by sum_band: sum_band:bec : 10.49s CPU 5.33s WALL ( 98 calls) addusdens : 43.66s CPU 32.13s WALL ( 14 calls) Called by *egterg: h_psi : 229.18s CPU 205.93s WALL ( 626 calls) s_psi : 32.95s CPU 33.09s WALL ( 626 calls) g_psi : 0.49s CPU 0.51s WALL ( 521 calls) cdiaghg : 94.75s CPU 96.06s WALL ( 612 calls) cegterg:over : 21.32s CPU 21.39s WALL ( 521 calls) cegterg:upda : 16.97s CPU 17.76s WALL ( 521 calls) cegterg:last : 6.71s CPU 6.73s WALL ( 98 calls) cdiaghg:chol : 6.60s CPU 6.66s WALL ( 612 calls) cdiaghg:inve : 4.92s CPU 5.00s WALL ( 612 calls) cdiaghg:para : 9.90s CPU 9.99s WALL ( 1224 calls) Called by h_psi: h_psi:vloc : 172.19s CPU 148.98s WALL ( 626 calls) h_psi:vnl : 55.52s CPU 55.81s WALL ( 626 calls) add_vuspsi : 27.64s CPU 27.86s WALL ( 626 calls) General routines calbec : 57.35s CPU 42.91s WALL ( 724 calls) fft : 4.85s CPU 2.79s WALL ( 428 calls) ffts : 0.46s CPU 0.23s WALL ( 112 calls) fftw : 116.09s CPU 79.87s WALL ( 318688 calls) interpolate : 2.01s CPU 1.06s WALL ( 112 calls) Parallel routines fft_scatter : 71.26s CPU 53.48s WALL ( 319228 calls) PWSCF : 12m24.83s CPU 9m54.94s WALL This run was terminated on: 0:37:45 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=