Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:17 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 9 2 8151 931 132 Max 40 10 3 8170 972 171 Sum 2839 673 199 587609 68301 11009 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 2153.8364 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 4.834906 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 4.834906 ) 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 0.206829 ) 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0689431), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0689431), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0689431), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0689431), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0689431), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0689431), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0689431), wk = 0.0370370 k( 15) = ( 0.0000000 -0.1924501 0.0689431), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3849002 0.0689431), wk = 0.0555556 k( 17) = ( -0.1666667 -0.4811252 0.0689431), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 Dense grid: 587609 G-vectors FFT dimensions: ( 72, 72, 320) Smooth grid: 68301 G-vectors FFT dimensions: ( 32, 32, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 298, 94) NL pseudopotentials 0.70 Mb ( 149, 306) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.06 Mb ( 8153) G-vector shells 0.03 Mb ( 4012) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 298, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 77.98793, renormalised to 78.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 11.2 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 = 1.35E-04, avg # of iterations = 6.4 total cpu time spent up to now is 41.6 secs total energy = -501.74487466 Ry Harris-Foulkes estimate = -501.80010742 Ry estimated scf accuracy < 0.10141580 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 57.4 secs total energy = -501.75933127 Ry Harris-Foulkes estimate = -501.79065556 Ry estimated scf accuracy < 0.05227677 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 2.9 total cpu time spent up to now is 72.0 secs total energy = -501.77371767 Ry Harris-Foulkes estimate = -501.77694296 Ry estimated scf accuracy < 0.00708966 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-06, avg # of iterations = 3.5 total cpu time spent up to now is 84.2 secs total energy = -501.77529517 Ry Harris-Foulkes estimate = -501.77559009 Ry estimated scf accuracy < 0.00068483 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 7.8 total cpu time spent up to now is 103.7 secs total energy = -501.77537649 Ry Harris-Foulkes estimate = -501.77554320 Ry estimated scf accuracy < 0.00042007 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 7.0 total cpu time spent up to now is 121.4 secs total energy = -501.77546741 Ry Harris-Foulkes estimate = -501.77549266 Ry estimated scf accuracy < 0.00008560 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 132.4 secs total energy = -501.77547928 Ry Harris-Foulkes estimate = -501.77547945 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 151.4 secs total energy = -501.77548010 Ry Harris-Foulkes estimate = -501.77548036 Ry estimated scf accuracy < 0.00000085 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 162.5 secs total energy = -501.77548016 Ry Harris-Foulkes estimate = -501.77548020 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 1.5 total cpu time spent up to now is 172.9 secs total energy = -501.77548016 Ry Harris-Foulkes estimate = -501.77548017 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 187.2 secs total energy = -501.77548017 Ry Harris-Foulkes estimate = -501.77548017 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 197.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8531 PWs) bands (ev): -7.9890 -7.9890 -7.8730 -7.8730 -7.8683 -7.8683 -7.4210 -7.4210 -7.4176 -7.4176 -7.2611 -7.2611 -3.7715 -3.7715 -3.7650 -3.7650 -3.7616 -3.7616 -3.7311 -3.7311 -3.7246 -3.7246 -3.7207 -3.7207 -3.1547 -3.1547 -3.1475 -3.1475 -3.1434 -3.1434 -3.0393 -3.0393 -3.0329 -3.0329 -3.0293 -3.0293 -3.0003 -3.0003 -2.9936 -2.9936 -2.9896 -2.9896 0.3313 0.3313 0.8223 0.8223 0.8261 0.8261 2.6019 2.6019 2.6034 2.6034 3.0921 3.0921 3.5896 3.5896 3.5944 3.5944 3.6017 3.6017 3.7485 3.7485 3.7554 3.7554 4.0709 4.0709 4.0787 4.0787 4.1941 4.1941 4.3140 4.3140 4.3266 4.3266 4.4414 4.4414 4.4486 4.4486 6.6463 6.6463 7.5425 7.5425 7.5493 7.5493 8.5683 8.5683 8.6351 8.6351 8.6546 8.6546 10.2089 10.2089 10.2404 10.2404 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 0.0000 0.0000 0.0000 0.0000 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 0.0689 ( 8488 PWs) bands (ev): -7.9742 -7.9742 -7.9312 -7.9312 -7.8167 -7.8167 -7.4846 -7.4846 -7.3409 -7.3409 -7.2823 -7.2823 -3.7715 -3.7715 -3.7650 -3.7650 -3.7616 -3.7616 -3.7310 -3.7310 -3.7246 -3.7246 -3.7207 -3.7207 -3.1545 -3.1545 -3.1478 -3.1478 -3.1432 -3.1432 -3.0393 -3.0393 -3.0329 -3.0329 -3.0293 -3.0293 -3.0002 -3.0002 -2.9939 -2.9939 -2.9895 -2.9895 0.3933 0.3933 0.5698 0.5698 1.0563 1.0563 2.3313 2.3313 2.8810 2.8810 3.0422 3.0422 3.5192 3.5192 3.6140 3.6140 3.6359 3.6359 3.7452 3.7452 3.9008 3.9008 4.0533 4.0533 4.1143 4.1143 4.1638 4.1638 4.1811 4.1811 4.3462 4.3462 4.4002 4.4002 4.4699 4.4699 6.8119 6.8119 7.1773 7.1773 7.7769 7.7769 8.5796 8.5796 8.6136 8.6136 8.6615 8.6615 10.1925 10.1925 10.2710 10.2710 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 8497 PWs) bands (ev): -7.8539 -7.8539 -7.7481 -7.7481 -7.7434 -7.7433 -7.3807 -7.3807 -7.3767 -7.3766 -7.2436 -7.2436 -3.7527 -3.7526 -3.7463 -3.7462 -3.7427 -3.7427 -3.7014 -3.7012 -3.6951 -3.6949 -3.6905 -3.6904 -3.1227 -3.1226 -3.1162 -3.1161 -3.1124 -3.1124 -3.0289 -3.0289 -3.0225 -3.0225 -3.0174 -3.0174 -2.9893 -2.9893 -2.9829 -2.9828 -2.9790 -2.9790 0.4504 0.4518 0.7739 0.7751 0.7928 0.7932 2.3294 2.3324 2.3914 2.3920 2.5424 2.5531 2.8577 2.8865 2.9741 2.9773 3.0064 3.0291 3.3886 3.3967 3.4204 3.4221 3.6574 3.6683 3.7438 3.7701 3.8043 3.8097 3.9399 3.9621 4.0979 4.1000 4.1670 4.1704 4.3960 4.3966 7.4215 7.4256 7.5858 7.5864 7.6771 7.6803 9.2181 9.2348 9.3677 9.3768 9.4229 9.4274 10.0636 10.0668 10.2896 10.2962 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.0689 ( 8494 PWs) bands (ev): -7.8401 -7.8401 -7.8021 -7.8021 -7.6940 -7.6940 -7.4383 -7.4383 -7.3099 -7.3099 -7.2619 -7.2619 -3.7527 -3.7526 -3.7463 -3.7462 -3.7427 -3.7427 -3.7015 -3.7013 -3.6949 -3.6948 -3.6906 -3.6906 -3.1227 -3.1226 -3.1162 -3.1162 -3.1124 -3.1124 -3.0290 -3.0290 -3.0221 -3.0221 -3.0178 -3.0177 -2.9892 -2.9892 -2.9830 -2.9829 -2.9790 -2.9789 0.4998 0.5009 0.6143 0.6148 0.9112 0.9133 2.2657 2.2702 2.4773 2.4786 2.5082 2.5195 2.8599 2.8899 2.9551 2.9576 3.0245 3.0647 3.2992 3.3137 3.5338 3.5480 3.6100 3.6197 3.7281 3.7465 3.8447 3.8622 3.9296 3.9455 4.0746 4.0806 4.2067 4.2097 4.3694 4.3702 7.4813 7.4814 7.4982 7.5018 7.7078 7.7112 9.2267 9.2421 9.3510 9.3541 9.4329 9.4418 10.0740 10.0756 10.2040 10.2045 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 0.0000 0.0000 0.0000 0.0000 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 ( 8518 PWs) bands (ev): -7.5436 -7.5436 -7.4791 -7.4791 -7.4630 -7.4630 -7.3059 -7.3059 -7.2875 -7.2875 -7.2193 -7.2193 -3.7414 -3.7414 -3.7350 -3.7350 -3.7314 -3.7314 -3.6159 -3.6155 -3.6094 -3.6090 -3.6017 -3.6010 -3.1039 -3.1039 -3.0973 -3.0973 -3.0930 -3.0930 -2.9666 -2.9666 -2.9605 -2.9604 -2.9569 -2.9568 -2.9385 -2.9379 -2.9315 -2.9311 -2.9188 -2.9180 0.3836 0.3885 0.4497 0.4518 0.5453 0.5518 1.3039 1.3326 1.4372 1.4378 1.5802 1.6328 2.1209 2.1820 2.4358 2.4612 2.5126 2.5384 2.9026 2.9222 3.0286 3.0534 3.0781 3.0833 3.3964 3.4035 3.4626 3.4701 3.6501 3.6751 3.9855 4.0052 4.0638 4.0806 4.3007 4.3141 6.8284 6.8418 6.9850 6.9915 7.2069 7.2332 9.1595 9.1672 9.3481 9.3498 9.4781 9.4814 10.3335 10.3371 10.4874 10.4894 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 0.0000 0.0000 0.0000 0.0000 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 0.0689 ( 8523 PWs) bands (ev): -7.5320 -7.5320 -7.5147 -7.5146 -7.4258 -7.4257 -7.3440 -7.3439 -7.2496 -7.2496 -7.2325 -7.2325 -3.7414 -3.7414 -3.7350 -3.7350 -3.7314 -3.7314 -3.6163 -3.6157 -3.6087 -3.6085 -3.6019 -3.6013 -3.1039 -3.1039 -3.0974 -3.0973 -3.0930 -3.0929 -2.9666 -2.9666 -2.9606 -2.9604 -2.9569 -2.9567 -2.9397 -2.9389 -2.9296 -2.9294 -2.9195 -2.9188 0.3927 0.3963 0.4348 0.4391 0.5505 0.5580 1.2771 1.3072 1.4818 1.5233 1.5702 1.5722 2.1520 2.1839 2.3392 2.3397 2.6052 2.6441 2.9147 2.9272 2.9744 2.9931 3.1568 3.1909 3.3115 3.3138 3.5060 3.5234 3.6271 3.6677 3.9299 3.9724 4.1201 4.1275 4.2912 4.3061 6.8338 6.8491 6.9873 6.9939 7.1959 7.2245 9.1357 9.1424 9.3500 9.3522 9.5118 9.5139 10.3649 10.3707 10.5442 10.5521 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 8562 PWs) bands (ev): -7.3408 -7.3408 -7.3344 -7.3344 -7.2978 -7.2978 -7.2792 -7.2792 -7.2388 -7.2388 -7.2320 -7.2320 -3.7404 -3.7404 -3.7340 -3.7340 -3.7304 -3.7304 -3.5702 -3.5702 -3.5642 -3.5642 -3.5597 -3.5597 -3.1051 -3.1051 -3.0986 -3.0986 -3.0947 -3.0947 -2.9556 -2.9556 -2.9494 -2.9494 -2.9457 -2.9457 -2.8555 -2.8555 -2.8495 -2.8495 -2.8425 -2.8425 0.1527 0.1527 0.1580 0.1580 0.2253 0.2253 0.9017 0.9017 0.9854 0.9854 1.1355 1.1355 2.1545 2.1545 2.3502 2.3502 2.4559 2.4559 2.7544 2.7544 2.9105 2.9105 3.0165 3.0165 3.2567 3.2567 3.3474 3.3474 3.4809 3.4809 3.9635 3.9635 4.0260 4.0260 4.2114 4.2114 6.5198 6.5198 6.5786 6.5786 6.7964 6.7964 9.0550 9.0550 9.1147 9.1147 9.2436 9.2436 10.0207 10.0207 10.2927 10.2927 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0689 ( 8524 PWs) bands (ev): -7.3444 -7.3444 -7.3253 -7.3253 -7.3099 -7.3099 -7.2665 -7.2664 -7.2495 -7.2494 -7.2274 -7.2274 -3.7404 -3.7404 -3.7340 -3.7340 -3.7304 -3.7304 -3.5703 -3.5703 -3.5641 -3.5640 -3.5598 -3.5598 -3.1051 -3.1051 -3.0986 -3.0986 -3.0947 -3.0947 -2.9556 -2.9556 -2.9494 -2.9494 -2.9457 -2.9457 -2.8560 -2.8560 -2.8486 -2.8485 -2.8430 -2.8429 0.1316 0.1317 0.1879 0.1879 0.2167 0.2168 0.8990 0.8992 1.0122 1.0123 1.1038 1.1041 2.1922 2.1944 2.3089 2.3108 2.4688 2.4724 2.7794 2.7877 2.8713 2.8750 3.0017 3.0175 3.2582 3.2738 3.3301 3.3329 3.4837 3.5007 3.9232 3.9320 4.0790 4.0815 4.1980 4.2038 6.4525 6.4536 6.6734 6.6737 6.7624 6.7640 9.0280 9.0282 9.1294 9.1312 9.2794 9.2806 10.0824 10.0833 10.1370 10.1375 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 8492 PWs) bands (ev): -7.6293 -7.6293 -7.5461 -7.5459 -7.5427 -7.5424 -7.3185 -7.3182 -7.3157 -7.3154 -7.2224 -7.2223 -3.7344 -3.7341 -3.7282 -3.7274 -3.7243 -3.7236 -3.6466 -3.6458 -3.6407 -3.6395 -3.6325 -3.6318 -3.0893 -3.0892 -3.0830 -3.0828 -3.0795 -3.0792 -3.0023 -3.0008 -2.9966 -2.9935 -2.9890 -2.9874 -2.9565 -2.9552 -2.9507 -2.9485 -2.9445 -2.9432 0.5587 0.5614 0.5851 0.5900 0.6004 0.6024 1.7739 1.7912 1.8052 1.8140 1.8422 1.8501 2.1472 2.1832 2.4096 2.4363 2.5422 2.5771 2.8690 2.9142 2.9723 3.0242 3.1566 3.1856 3.3963 3.4185 3.5002 3.5146 3.5835 3.5992 3.8985 3.9273 4.0419 4.0656 4.1727 4.1761 7.3989 7.4001 7.4632 7.4649 7.6039 7.6053 9.8154 9.8171 9.8717 9.8810 9.9332 9.9460 10.3092 10.3366 10.4367 10.4733 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.0689 ( 8508 PWs) bands (ev): -7.6190 -7.6190 -7.5884 -7.5884 -7.5001 -7.5000 -7.3640 -7.3639 -7.2685 -7.2684 -7.2342 -7.2341 -3.7344 -3.7341 -3.7282 -3.7275 -3.7242 -3.7236 -3.6474 -3.6465 -3.6391 -3.6380 -3.6333 -3.6325 -3.0893 -3.0892 -3.0830 -3.0828 -3.0795 -3.0792 -3.0027 -3.0015 -2.9957 -2.9925 -2.9897 -2.9877 -2.9566 -2.9553 -2.9503 -2.9480 -2.9449 -2.9435 0.5616 0.5636 0.5805 0.5822 0.6035 0.6064 1.7750 1.7873 1.8078 1.8173 1.8406 1.8511 2.1888 2.2118 2.3243 2.3446 2.5872 2.6441 2.8103 2.9108 3.0344 3.0710 3.1469 3.1689 3.3827 3.4321 3.4901 3.4930 3.6261 3.6448 3.8064 3.8265 4.0946 4.1122 4.1729 4.1850 7.3834 7.3844 7.4986 7.5005 7.5849 7.5855 9.7988 9.8066 9.8776 9.8836 9.9334 9.9411 10.3283 10.3383 10.4311 10.4449 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 8531 PWs) bands (ev): -7.3595 -7.3593 -7.3317 -7.3317 -7.3152 -7.3151 -7.2627 -7.2627 -7.2452 -7.2450 -7.2189 -7.2186 -3.7108 -3.7106 -3.7044 -3.7041 -3.7006 -3.7002 -3.5936 -3.5932 -3.5875 -3.5870 -3.5829 -3.5822 -3.0682 -3.0680 -3.0619 -3.0613 -3.0579 -3.0577 -2.9643 -2.9642 -2.9582 -2.9580 -2.9545 -2.9543 -2.8968 -2.8958 -2.8903 -2.8895 -2.8837 -2.8822 0.2567 0.2610 0.2930 0.2985 0.3506 0.3561 1.1394 1.1497 1.2013 1.2244 1.3469 1.3691 2.0045 2.0539 2.0856 2.1410 2.1784 2.2384 2.4150 2.4691 2.5088 2.5607 2.5829 2.6424 3.0992 3.1720 3.3001 3.3534 3.4447 3.4836 3.7557 3.8112 3.8834 3.8979 3.9845 4.0220 7.0010 7.0120 7.1399 7.1463 7.1918 7.1984 9.6012 9.6056 9.7568 9.7656 10.0276 10.0506 10.2898 10.3167 10.4259 10.4878 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.0689 ( 8528 PWs) bands (ev): -7.3538 -7.3533 -7.3467 -7.3463 -7.2920 -7.2916 -7.2857 -7.2853 -7.2314 -7.2308 -7.2247 -7.2241 -3.7108 -3.7106 -3.7044 -3.7041 -3.7006 -3.7002 -3.5937 -3.5932 -3.5874 -3.5869 -3.5829 -3.5822 -3.0681 -3.0680 -3.0619 -3.0614 -3.0579 -3.0577 -2.9643 -2.9642 -2.9582 -2.9580 -2.9545 -2.9543 -2.8970 -2.8959 -2.8898 -2.8893 -2.8837 -2.8824 0.2592 0.2611 0.2918 0.2932 0.3531 0.3580 1.1186 1.1443 1.2381 1.2669 1.3179 1.3326 2.0183 2.0478 2.1070 2.1305 2.2032 2.2338 2.3900 2.4432 2.5143 2.5520 2.6171 2.6532 3.1169 3.1617 3.2278 3.2848 3.4816 3.5939 3.7554 3.8037 3.8659 3.9078 3.9785 4.0131 7.0327 7.0463 7.0609 7.0650 7.2367 7.2471 9.5290 9.5394 9.8945 9.9129 10.0132 10.0260 10.2761 10.2980 10.4429 10.4797 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 0.0000 0.0000 0.0000 0.0000 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 ( 8532 PWs) bands (ev): -7.2486 -7.2460 -7.2457 -7.2431 -7.2422 -7.2413 -7.2396 -7.2392 -7.2385 -7.2363 -7.2340 -7.2315 -3.6465 -3.6462 -3.6403 -3.6395 -3.6358 -3.6357 -3.6253 -3.6250 -3.6192 -3.6190 -3.6159 -3.6157 -3.0000 -2.9997 -2.9933 -2.9925 -2.9887 -2.9880 -2.9664 -2.9661 -2.9602 -2.9597 -2.9566 -2.9561 -2.9298 -2.9297 -2.9238 -2.9235 -2.9200 -2.9199 0.2584 0.2591 0.2916 0.2993 0.3262 0.3305 1.3165 1.3309 1.3701 1.4195 1.4404 1.4979 1.6200 1.6224 1.6401 1.8451 1.8502 1.8920 1.9314 1.9553 2.0511 2.0518 2.1493 2.2249 3.0688 3.1004 3.2249 3.3547 3.4153 3.5783 3.6131 3.6191 3.6921 3.7615 3.8150 3.8181 7.0480 7.0493 7.2362 7.2525 7.4104 7.4125 9.9197 9.9441 9.9581 9.9830 9.9997 10.0212 10.1212 10.1827 10.5054 10.5234 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 0.0000 0.0000 0.0000 0.0000 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 0.0689 ( 8541 PWs) bands (ev): -7.2486 -7.2460 -7.2457 -7.2431 -7.2422 -7.2413 -7.2396 -7.2392 -7.2385 -7.2364 -7.2340 -7.2315 -3.6464 -3.6462 -3.6402 -3.6398 -3.6358 -3.6354 -3.6253 -3.6250 -3.6192 -3.6190 -3.6159 -3.6157 -3.0000 -2.9998 -2.9933 -2.9925 -2.9888 -2.9880 -2.9664 -2.9661 -2.9602 -2.9597 -2.9565 -2.9561 -2.9298 -2.9297 -2.9238 -2.9237 -2.9199 -2.9199 0.2570 0.2597 0.2919 0.2926 0.3289 0.3366 1.2882 1.3136 1.3531 1.4153 1.4963 1.5293 1.5443 1.6812 1.7377 1.8051 1.8326 1.8572 1.9676 1.9700 2.0288 2.0547 2.1117 2.1690 3.1717 3.2100 3.2506 3.3849 3.4179 3.4268 3.4909 3.5796 3.5997 3.7947 3.8589 3.9290 7.0233 7.0246 7.2417 7.2445 7.4421 7.4577 9.6981 9.7231 9.8422 9.9217 10.1118 10.1595 10.4341 10.4406 10.5832 10.5983 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.1925 0.0689 ( 8494 PWs) bands (ev): -7.8409 -7.8409 -7.8006 -7.8006 -7.6951 -7.6951 -7.4370 -7.4370 -7.3121 -7.3121 -7.2607 -7.2607 -3.7527 -3.7526 -3.7463 -3.7462 -3.7427 -3.7427 -3.7015 -3.7013 -3.6948 -3.6947 -3.6907 -3.6906 -3.1227 -3.1226 -3.1161 -3.1161 -3.1124 -3.1124 -3.0290 -3.0290 -3.0221 -3.0221 -3.0178 -3.0177 -2.9892 -2.9892 -2.9830 -2.9829 -2.9790 -2.9789 0.4926 0.4938 0.6282 0.6286 0.9025 0.9045 2.2906 2.2951 2.4215 2.4225 2.5496 2.5604 2.8652 2.8964 2.9353 2.9402 3.0272 3.0659 3.2926 3.3035 3.5191 3.5204 3.6446 3.6464 3.7357 3.7629 3.8597 3.8671 3.9164 3.9494 4.0343 4.0424 4.2733 4.2744 4.3267 4.3280 7.4265 7.4294 7.5876 7.5890 7.6751 7.6763 9.2681 9.2747 9.2962 9.3087 9.4361 9.4510 10.0810 10.0823 10.1734 10.1750 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 0.0000 0.0000 0.0000 0.0000 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 0.0689 ( 8523 PWs) bands (ev): -7.5381 -7.5381 -7.5029 -7.5029 -7.4377 -7.4377 -7.3311 -7.3311 -7.2640 -7.2640 -7.2247 -7.2247 -3.7414 -3.7414 -3.7350 -3.7349 -3.7314 -3.7314 -3.6170 -3.6162 -3.6073 -3.6072 -3.6026 -3.6022 -3.1040 -3.1040 -3.0971 -3.0971 -3.0931 -3.0931 -2.9666 -2.9666 -2.9605 -2.9604 -2.9569 -2.9568 -2.9409 -2.9399 -2.9267 -2.9265 -2.9212 -2.9207 0.3712 0.3778 0.4884 0.4943 0.5175 0.5176 1.3269 1.3403 1.4013 1.4198 1.6037 1.6556 2.1828 2.2222 2.2740 2.2808 2.6247 2.6932 2.8922 2.9593 2.9781 2.9931 3.0932 3.1608 3.3175 3.3264 3.5560 3.5905 3.6050 3.6231 3.8982 3.9416 4.2026 4.2082 4.2389 4.2449 6.7707 6.7940 7.0902 7.1174 7.1605 7.1634 9.1936 9.1957 9.2493 9.2513 9.5470 9.5471 10.3572 10.3609 10.3930 10.3943 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.4811 0.0689 ( 8528 PWs) bands (ev): -7.3585 -7.3583 -7.3360 -7.3359 -7.3104 -7.3103 -7.2665 -7.2665 -7.2425 -7.2424 -7.2193 -7.2191 -3.7107 -3.7106 -3.7044 -3.7042 -3.7006 -3.7002 -3.5938 -3.5933 -3.5871 -3.5867 -3.5830 -3.5824 -3.0681 -3.0680 -3.0619 -3.0614 -3.0579 -3.0577 -2.9643 -2.9642 -2.9582 -2.9580 -2.9545 -2.9543 -2.8976 -2.8962 -2.8888 -2.8883 -2.8842 -2.8831 0.2465 0.2487 0.3213 0.3240 0.3361 0.3407 1.1270 1.1416 1.2244 1.2325 1.3387 1.3585 2.0294 2.0371 2.0970 2.1210 2.2103 2.2292 2.4042 2.4534 2.5152 2.5516 2.5886 2.6805 3.0864 3.1477 3.2311 3.3053 3.4861 3.6023 3.7472 3.8160 3.8603 3.9167 3.9689 4.0114 6.9976 7.0085 7.1136 7.1206 7.2181 7.2253 9.5849 9.5979 9.8461 9.8545 10.0005 10.0610 10.2156 10.2430 10.4673 10.4824 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 0.0000 0.0000 0.0000 0.0000 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 5.9651 ev ! total energy = -501.77548017 Ry Harris-Foulkes estimate = -501.77548017 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.13340794 Ry hartree contribution = 140.23129870 Ry xc contribution = -163.48991608 Ry ewald contribution = -290.38345484 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdI2.save init_run : 9.08s CPU 5.02s WALL ( 1 calls) electrons : 278.58s CPU 190.02s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 3.24s WALL ( 1 calls) potinit : 0.48s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 216.02s CPU 156.34s WALL ( 13 calls) sum_band : 49.10s CPU 26.41s WALL ( 13 calls) v_of_rho : 1.50s CPU 0.77s WALL ( 13 calls) v_h : 0.11s CPU 0.06s WALL ( 13 calls) v_xc : 1.39s CPU 0.71s WALL ( 13 calls) newd : 10.90s CPU 5.88s WALL ( 13 calls) mix_rho : 1.06s CPU 0.55s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.22s WALL ( 459 calls) cegterg : 209.87s CPU 152.90s WALL ( 221 calls) Called by sum_band: sum_band:bec : 7.55s CPU 3.84s WALL ( 221 calls) addusdens : 6.66s CPU 4.28s WALL ( 13 calls) Called by *egterg: h_psi : 136.12s CPU 87.94s WALL ( 1066 calls) s_psi : 7.04s CPU 4.51s WALL ( 1066 calls) g_psi : 0.09s CPU 0.06s WALL ( 828 calls) cdiaghg : 55.36s CPU 50.17s WALL ( 1032 calls) cegterg:over : 5.72s CPU 5.23s WALL ( 828 calls) cegterg:upda : 4.10s CPU 3.07s WALL ( 828 calls) cegterg:last : 0.90s CPU 0.89s WALL ( 221 calls) cdiaghg:chol : 1.85s CPU 1.66s WALL ( 1032 calls) cdiaghg:inve : 1.22s CPU 1.20s WALL ( 1032 calls) cdiaghg:para : 4.86s CPU 4.26s WALL ( 2064 calls) Called by h_psi: h_psi:vloc : 119.11s CPU 76.96s WALL ( 1066 calls) h_psi:vnl : 16.89s CPU 10.90s WALL ( 1066 calls) add_vuspsi : 9.00s CPU 5.72s WALL ( 1066 calls) General routines calbec : 11.87s CPU 7.22s WALL ( 1287 calls) fft : 3.33s CPU 1.75s WALL ( 397 calls) ffts : 0.26s CPU 0.13s WALL ( 104 calls) fftw : 138.05s CPU 86.25s WALL ( 272860 calls) interpolate : 0.86s CPU 0.45s WALL ( 104 calls) Parallel routines fft_scatter : 128.55s CPU 80.11s WALL ( 273361 calls) PWSCF : 4m55.94s CPU 3m25.02s WALL This run was terminated on: 21:42:42 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=