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 = 5744.9646 (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) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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 4.91 Mb ( 1288, 250) NL pseudopotentials 8.02 Mb ( 644, 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 19.65 Mb ( 1288, 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 = 5.9 total cpu time spent up to now is 101.8 secs total energy = -1337.91083594 Ry Harris-Foulkes estimate = -1338.05490399 Ry estimated scf accuracy < 0.27663781 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 144.7 secs total energy = -1337.95083867 Ry Harris-Foulkes estimate = -1338.02331125 Ry estimated scf accuracy < 0.11820932 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 3.0 total cpu time spent up to now is 185.0 secs total energy = -1337.98367037 Ry Harris-Foulkes estimate = -1337.99314921 Ry estimated scf accuracy < 0.02041936 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-06, avg # of iterations = 11.6 total cpu time spent up to now is 234.4 secs total energy = -1337.98759588 Ry Harris-Foulkes estimate = -1337.98952791 Ry estimated scf accuracy < 0.00404541 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 12.4 total cpu time spent up to now is 290.1 secs total energy = -1337.98798209 Ry Harris-Foulkes estimate = -1337.98972085 Ry estimated scf accuracy < 0.00575864 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 12.9 total cpu time spent up to now is 340.9 secs total energy = -1337.98886801 Ry Harris-Foulkes estimate = -1337.98890015 Ry estimated scf accuracy < 0.00010570 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 8.1 total cpu time spent up to now is 381.0 secs total energy = -1337.98888627 Ry Harris-Foulkes estimate = -1337.98889039 Ry estimated scf accuracy < 0.00000815 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 4.3 total cpu time spent up to now is 421.9 secs total energy = -1337.98888899 Ry Harris-Foulkes estimate = -1337.98889239 Ry estimated scf accuracy < 0.00001152 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 453.2 secs total energy = -1337.98889068 Ry Harris-Foulkes estimate = -1337.98889082 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 489.5 secs total energy = -1337.98889076 Ry Harris-Foulkes estimate = -1337.98889079 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.7 total cpu time spent up to now is 523.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9736 -7.9736 -7.9417 -7.9417 -7.9292 -7.9292 -7.8851 -7.8851 -7.8841 -7.8841 -7.8211 -7.8211 -7.8134 -7.8134 -7.7664 -7.7664 -7.4694 -7.4694 -7.4152 -7.4152 -7.4085 -7.4085 -7.3258 -7.3258 -7.3250 -7.3250 -7.2615 -7.2615 -7.2504 -7.2504 -7.2128 -7.2128 -3.8213 -3.8213 -3.8030 -3.8030 -3.8030 -3.8030 -3.7852 -3.7852 -3.7843 -3.7843 -3.7843 -3.7843 -3.7665 -3.7665 -3.7664 -3.7664 -3.7656 -3.7656 -3.7656 -3.7656 -3.7477 -3.7477 -3.7477 -3.7477 -3.7477 -3.7477 -3.7291 -3.7291 -3.7290 -3.7290 -3.7107 -3.7107 -3.2043 -3.2043 -3.1857 -3.1857 -3.1856 -3.1856 -3.1669 -3.1669 -3.1669 -3.1669 -3.1484 -3.1484 -3.1481 -3.1481 -3.1300 -3.1300 -3.0925 -3.0925 -3.0739 -3.0739 -3.0739 -3.0739 -3.0551 -3.0551 -3.0551 -3.0551 -3.0535 -3.0535 -3.0365 -3.0365 -3.0365 -3.0365 -3.0349 -3.0349 -3.0348 -3.0348 -3.0183 -3.0183 -3.0161 -3.0161 -3.0161 -3.0161 -2.9975 -2.9975 -2.9973 -2.9973 -2.9791 -2.9791 0.3389 0.3389 0.4221 0.4221 0.4270 0.4270 0.6415 0.6415 0.6416 0.6416 0.9337 0.9337 0.9358 0.9358 1.1099 1.1099 2.3056 2.3056 2.5096 2.5096 2.5111 2.5111 2.8447 2.8447 2.8451 2.8451 3.0503 3.0503 3.0566 3.0566 3.1269 3.1269 3.5249 3.5249 3.5805 3.5805 3.5881 3.5881 3.6099 3.6099 3.6371 3.6371 3.6474 3.6474 3.6687 3.6687 3.6736 3.6736 3.7483 3.7483 3.7693 3.7693 3.7924 3.7924 3.8664 3.8664 3.8673 3.8673 4.0555 4.0555 4.0845 4.0845 4.0979 4.0979 4.1294 4.1294 4.1312 4.1312 4.1691 4.1691 4.1712 4.1712 4.1799 4.1799 4.1873 4.1873 4.2330 4.2330 4.3291 4.3291 4.3521 4.3521 4.3763 4.3763 4.3834 4.3834 4.4358 4.4358 4.4376 4.4376 4.4723 4.4723 4.4856 4.4856 4.5154 4.5154 6.6524 6.6524 6.8608 6.8608 6.8622 6.8622 7.2890 7.2890 7.2890 7.2890 7.6681 7.6681 7.6702 7.6702 7.8244 7.8244 8.5578 8.5578 8.5869 8.5869 8.5992 8.5992 8.6316 8.6316 8.6318 8.6318 8.6626 8.6626 8.6760 8.6760 8.7016 8.7016 10.1921 10.1921 10.2200 10.2200 10.2332 10.2332 10.2631 10.2632 10.2648 10.2650 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): -7.9734 -7.9734 -7.9444 -7.9444 -7.9216 -7.9216 -7.9038 -7.9038 -7.8628 -7.8628 -7.8393 -7.8393 -7.8007 -7.8007 -7.7686 -7.7686 -7.4663 -7.4663 -7.4325 -7.4325 -7.3843 -7.3843 -7.3544 -7.3544 -7.2988 -7.2988 -7.2749 -7.2749 -7.2441 -7.2441 -7.2133 -7.2133 -3.8213 -3.8213 -3.8030 -3.8030 -3.8030 -3.8030 -3.7852 -3.7852 -3.7843 -3.7843 -3.7843 -3.7843 -3.7665 -3.7665 -3.7664 -3.7664 -3.7656 -3.7656 -3.7656 -3.7656 -3.7477 -3.7477 -3.7477 -3.7477 -3.7477 -3.7477 -3.7291 -3.7291 -3.7290 -3.7290 -3.7107 -3.7107 -3.2043 -3.2043 -3.1857 -3.1857 -3.1856 -3.1856 -3.1669 -3.1669 -3.1669 -3.1669 -3.1484 -3.1484 -3.1481 -3.1481 -3.1300 -3.1300 -3.0925 -3.0925 -3.0739 -3.0739 -3.0739 -3.0739 -3.0551 -3.0551 -3.0551 -3.0551 -3.0535 -3.0535 -3.0365 -3.0365 -3.0365 -3.0365 -3.0349 -3.0349 -3.0348 -3.0348 -3.0183 -3.0183 -3.0161 -3.0161 -3.0161 -3.0161 -2.9975 -2.9975 -2.9973 -2.9973 -2.9791 -2.9791 0.3447 0.3447 0.3852 0.3852 0.4827 0.4827 0.5560 0.5560 0.7365 0.7365 0.8365 0.8365 1.0201 1.0201 1.0884 1.0884 2.3311 2.3311 2.4091 2.4091 2.6257 2.6257 2.7406 2.7406 2.9327 2.9327 3.0022 3.0022 3.0857 3.0857 3.1230 3.1230 3.5271 3.5271 3.5620 3.5620 3.6088 3.6088 3.6167 3.6167 3.6356 3.6356 3.6439 3.6439 3.6653 3.6653 3.6721 3.6721 3.7487 3.7487 3.7715 3.7715 3.7918 3.7918 3.8105 3.8105 3.9570 3.9570 4.0556 4.0556 4.0632 4.0632 4.0835 4.0835 4.1020 4.1020 4.1169 4.1169 4.1465 4.1465 4.1656 4.1656 4.1981 4.1981 4.2302 4.2302 4.2613 4.2613 4.3308 4.3308 4.3320 4.3320 4.3646 4.3646 4.3989 4.3989 4.4192 4.4192 4.4515 4.4515 4.4673 4.4673 4.4870 4.4870 4.5153 4.5153 6.6769 6.6769 6.7536 6.7536 6.9947 6.9947 7.1406 7.1406 7.4315 7.4315 7.5605 7.5605 7.7505 7.7505 7.8080 7.8080 8.5579 8.5579 8.5849 8.5849 8.6048 8.6048 8.6189 8.6189 8.6443 8.6443 8.6578 8.6578 8.6773 8.6773 8.7015 8.7015 10.1922 10.1922 10.2185 10.2186 10.2379 10.2390 10.2521 10.2576 10.2761 10.2812 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): -7.5304 -7.5304 -7.5045 -7.5045 -7.4908 -7.4908 -7.4665 -7.4665 -7.4639 -7.4639 -7.4255 -7.4255 -7.4187 -7.4187 -7.3790 -7.3790 -7.3236 -7.3236 -7.2827 -7.2827 -7.2762 -7.2762 -7.2352 -7.2352 -7.2326 -7.2326 -7.2064 -7.2064 -7.1927 -7.1927 -7.1664 -7.1664 -3.7934 -3.7934 -3.7750 -3.7750 -3.7749 -3.7749 -3.7562 -3.7562 -3.7562 -3.7562 -3.7375 -3.7375 -3.7375 -3.7375 -3.7194 -3.7194 -3.6668 -3.6668 -3.6478 -3.6478 -3.6468 -3.6468 -3.6286 -3.6286 -3.6286 -3.6286 -3.6104 -3.6104 -3.6094 -3.6094 -3.5908 -3.5908 -3.1548 -3.1548 -3.1363 -3.1363 -3.1361 -3.1361 -3.1175 -3.1175 -3.1175 -3.1175 -3.0989 -3.0989 -3.0987 -3.0987 -3.0806 -3.0806 -3.0198 -3.0198 -3.0015 -3.0015 -3.0012 -3.0012 -2.9881 -2.9881 -2.9827 -2.9827 -2.9825 -2.9825 -2.9684 -2.9684 -2.9658 -2.9658 -2.9639 -2.9639 -2.9638 -2.9638 -2.9483 -2.9483 -2.9482 -2.9482 -2.9457 -2.9457 -2.9307 -2.9307 -2.9280 -2.9280 -2.9086 -2.9086 0.3823 0.3823 0.4147 0.4147 0.4265 0.4265 0.4674 0.4674 0.4692 0.4692 0.5205 0.5205 0.5316 0.5316 0.5707 0.5707 1.3132 1.3132 1.3702 1.3702 1.3796 1.3796 1.4745 1.4745 1.4801 1.4801 1.5529 1.5529 1.5839 1.5839 1.6428 1.6428 2.1548 2.1548 2.2244 2.2244 2.2456 2.2456 2.3791 2.3791 2.3805 2.3805 2.5546 2.5546 2.5707 2.5707 2.6835 2.6835 2.9029 2.9029 2.9630 2.9630 2.9977 2.9977 3.0289 3.0289 3.0444 3.0444 3.0929 3.0929 3.1303 3.1303 3.1979 3.1979 3.2906 3.2906 3.3800 3.3800 3.4048 3.4048 3.5383 3.5383 3.5498 3.5498 3.6269 3.6269 3.6566 3.6566 3.7041 3.7041 3.9335 3.9335 4.0072 4.0072 4.0256 4.0256 4.1543 4.1543 4.1587 4.1587 4.2862 4.2862 4.2955 4.2955 4.3509 4.3509 6.7981 6.7981 6.8757 6.8757 6.8909 6.8909 7.0207 7.0207 7.0229 7.0229 7.1350 7.1350 7.1566 7.1566 7.2231 7.2231 9.1309 9.1309 9.1864 9.1864 9.2007 9.2007 9.3301 9.3301 9.3548 9.3548 9.4809 9.4809 9.5225 9.5225 9.5840 9.5840 10.3333 10.3333 10.3937 10.3937 10.4173 10.4173 10.4897 10.4897 10.5424 10.5425 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): -7.5304 -7.5304 -7.5050 -7.5050 -7.4884 -7.4884 -7.4753 -7.4753 -7.4525 -7.4525 -7.4370 -7.4370 -7.4096 -7.4096 -7.3821 -7.3821 -7.3204 -7.3204 -7.2924 -7.2924 -7.2639 -7.2639 -7.2476 -7.2476 -7.2229 -7.2229 -7.2093 -7.2093 -7.1920 -7.1920 -7.1664 -7.1664 -3.7934 -3.7934 -3.7750 -3.7750 -3.7749 -3.7749 -3.7562 -3.7562 -3.7562 -3.7562 -3.7375 -3.7375 -3.7375 -3.7375 -3.7194 -3.7194 -3.6668 -3.6668 -3.6478 -3.6478 -3.6468 -3.6468 -3.6286 -3.6286 -3.6286 -3.6286 -3.6104 -3.6104 -3.6094 -3.6094 -3.5908 -3.5908 -3.1548 -3.1548 -3.1363 -3.1363 -3.1361 -3.1361 -3.1175 -3.1175 -3.1175 -3.1175 -3.0989 -3.0989 -3.0987 -3.0987 -3.0806 -3.0806 -3.0198 -3.0198 -3.0015 -3.0015 -3.0012 -3.0012 -2.9881 -2.9881 -2.9827 -2.9827 -2.9825 -2.9825 -2.9684 -2.9684 -2.9658 -2.9658 -2.9639 -2.9639 -2.9638 -2.9638 -2.9483 -2.9483 -2.9482 -2.9482 -2.9457 -2.9457 -2.9307 -2.9307 -2.9280 -2.9280 -2.9086 -2.9086 0.3824 0.3824 0.4123 0.4123 0.4331 0.4331 0.4514 0.4514 0.4866 0.4866 0.5089 0.5089 0.5380 0.5380 0.5700 0.5700 1.3143 1.3143 1.3574 1.3574 1.4014 1.4014 1.4424 1.4424 1.5113 1.5113 1.5423 1.5423 1.5847 1.5847 1.6433 1.6433 2.1543 2.1543 2.2170 2.2170 2.2674 2.2674 2.3246 2.3246 2.4425 2.4425 2.5059 2.5059 2.6021 2.6021 2.6794 2.6794 2.9016 2.9016 2.9684 2.9684 2.9929 2.9929 3.0217 3.0217 3.0582 3.0582 3.0853 3.0853 3.1325 3.1325 3.1973 3.1973 3.2920 3.2920 3.3648 3.3648 3.4304 3.4304 3.5017 3.5017 3.5856 3.5856 3.6156 3.6156 3.6567 3.6567 3.7048 3.7048 3.9341 3.9341 3.9927 3.9927 4.0543 4.0543 4.1068 4.1068 4.2085 4.2085 4.2501 4.2501 4.3187 4.3187 4.3467 4.3467 6.7993 6.7993 6.8601 6.8601 6.9182 6.9182 6.9758 6.9758 7.0693 7.0693 7.1108 7.1108 7.1670 7.1670 7.2224 7.2224 9.1341 9.1341 9.1664 9.1664 9.2349 9.2349 9.2838 9.2838 9.4019 9.4019 9.4536 9.4536 9.5319 9.5319 9.5837 9.5837 10.3312 10.3312 10.4024 10.4024 10.4286 10.4286 10.4489 10.4489 10.5817 10.5817 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): -7.2445 -7.2445 -7.2418 -7.2418 -7.2289 -7.2289 -7.2263 -7.2263 -7.2248 -7.2248 -7.2221 -7.2221 -7.2100 -7.2100 -7.2074 -7.2074 -7.2062 -7.2062 -7.2035 -7.2035 -7.1914 -7.1914 -7.1888 -7.1888 -7.1876 -7.1876 -7.1850 -7.1850 -7.1724 -7.1724 -7.1698 -7.1698 -3.6997 -3.6997 -3.6817 -3.6817 -3.6810 -3.6810 -3.6745 -3.6745 -3.6630 -3.6630 -3.6623 -3.6623 -3.6570 -3.6570 -3.6561 -3.6561 -3.6444 -3.6444 -3.6436 -3.6436 -3.6383 -3.6383 -3.6373 -3.6373 -3.6260 -3.6260 -3.6196 -3.6196 -3.6187 -3.6187 -3.6017 -3.6017 -3.0496 -3.0496 -3.0315 -3.0315 -3.0313 -3.0313 -3.0206 -3.0206 -3.0127 -3.0127 -3.0126 -3.0126 -3.0024 -3.0024 -3.0017 -3.0017 -2.9940 -2.9940 -2.9939 -2.9939 -2.9836 -2.9836 -2.9830 -2.9830 -2.9784 -2.9784 -2.9761 -2.9761 -2.9649 -2.9649 -2.9644 -2.9644 -2.9604 -2.9604 -2.9600 -2.9600 -2.9465 -2.9465 -2.9416 -2.9416 -2.9413 -2.9413 -2.9230 -2.9230 -2.9226 -2.9226 -2.9049 -2.9049 0.2580 0.2580 0.2827 0.2827 0.2848 0.2848 0.3014 0.3014 0.3050 0.3050 0.3201 0.3201 0.3244 0.3244 0.3490 0.3490 1.3536 1.3536 1.3539 1.3539 1.4011 1.4011 1.4014 1.4014 1.4207 1.4207 1.4236 1.4236 1.4592 1.4592 1.4632 1.4632 1.5835 1.5835 1.6773 1.6773 1.7511 1.7511 1.7810 1.7810 1.8037 1.8037 1.8479 1.8479 1.8611 1.8611 1.8658 1.8658 1.9946 1.9946 2.0165 2.0165 2.0265 2.0265 2.0484 2.0484 2.0803 2.0803 2.0909 2.0909 2.1323 2.1323 2.2187 2.2187 3.1603 3.1603 3.1675 3.1675 3.3076 3.3076 3.3265 3.3265 3.4077 3.4077 3.4323 3.4323 3.4605 3.4605 3.4822 3.4822 3.5619 3.5619 3.5998 3.5998 3.6174 3.6174 3.6290 3.6290 3.7516 3.7516 3.7619 3.7619 3.8878 3.8878 3.8907 3.8907 7.2046 7.2046 7.2113 7.2113 7.2201 7.2201 7.2266 7.2266 7.2593 7.2593 7.2733 7.2733 7.2785 7.2785 7.3386 7.3386 9.7391 9.7391 9.7432 9.7432 9.9405 9.9405 9.9493 9.9493 10.0201 10.0201 10.1201 10.1201 10.1395 10.1395 10.1625 10.1625 10.1675 10.1675 10.2455 10.2455 10.2655 10.2655 10.3161 10.3161 10.6278 10.6278 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): -7.2445 -7.2445 -7.2418 -7.2418 -7.2289 -7.2289 -7.2263 -7.2263 -7.2248 -7.2248 -7.2221 -7.2221 -7.2100 -7.2100 -7.2074 -7.2074 -7.2062 -7.2062 -7.2035 -7.2035 -7.1914 -7.1914 -7.1888 -7.1888 -7.1876 -7.1876 -7.1850 -7.1850 -7.1724 -7.1724 -7.1698 -7.1698 -3.6997 -3.6997 -3.6817 -3.6817 -3.6810 -3.6810 -3.6745 -3.6745 -3.6630 -3.6630 -3.6623 -3.6623 -3.6570 -3.6570 -3.6561 -3.6561 -3.6444 -3.6444 -3.6436 -3.6436 -3.6383 -3.6383 -3.6373 -3.6373 -3.6260 -3.6260 -3.6196 -3.6196 -3.6187 -3.6187 -3.6017 -3.6017 -3.0496 -3.0496 -3.0315 -3.0315 -3.0313 -3.0313 -3.0206 -3.0206 -3.0127 -3.0127 -3.0126 -3.0126 -3.0024 -3.0024 -3.0017 -3.0017 -2.9940 -2.9940 -2.9939 -2.9939 -2.9836 -2.9836 -2.9830 -2.9830 -2.9784 -2.9784 -2.9761 -2.9761 -2.9649 -2.9649 -2.9644 -2.9644 -2.9604 -2.9604 -2.9600 -2.9600 -2.9465 -2.9465 -2.9416 -2.9416 -2.9413 -2.9413 -2.9230 -2.9230 -2.9226 -2.9226 -2.9049 -2.9049 0.2580 0.2580 0.2827 0.2827 0.2848 0.2848 0.3014 0.3014 0.3049 0.3049 0.3201 0.3201 0.3244 0.3244 0.3490 0.3490 1.3540 1.3540 1.3541 1.3541 1.3973 1.3973 1.4014 1.4014 1.4205 1.4205 1.4295 1.4295 1.4590 1.4590 1.4606 1.4606 1.5865 1.5865 1.6679 1.6679 1.7695 1.7695 1.7820 1.7820 1.8030 1.8030 1.8232 1.8232 1.8644 1.8644 1.8742 1.8742 1.9908 1.9908 2.0276 2.0276 2.0316 2.0316 2.0468 2.0468 2.0653 2.0653 2.0902 2.0902 2.1396 2.1396 2.2173 2.2173 3.1607 3.1607 3.1678 3.1678 3.3058 3.3058 3.3257 3.3257 3.4078 3.4078 3.4372 3.4372 3.4603 3.4603 3.4784 3.4784 3.5664 3.5664 3.6000 3.6000 3.6106 3.6106 3.6309 3.6309 3.7519 3.7519 3.7628 3.7628 3.8877 3.8877 3.8906 3.8906 7.2011 7.2011 7.2187 7.2187 7.2201 7.2201 7.2266 7.2266 7.2486 7.2486 7.2733 7.2733 7.2865 7.2865 7.3373 7.3373 9.7412 9.7412 9.7442 9.7442 9.9241 9.9241 9.9444 9.9444 10.0444 10.0444 10.1092 10.1092 10.1432 10.1432 10.1754 10.1754 10.1766 10.1766 10.2341 10.2342 10.2643 10.2643 10.3030 10.3030 10.6315 10.6315 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): -7.5304 -7.5304 -7.5050 -7.5050 -7.4884 -7.4884 -7.4753 -7.4753 -7.4524 -7.4524 -7.4370 -7.4370 -7.4095 -7.4095 -7.3821 -7.3821 -7.3203 -7.3203 -7.2925 -7.2925 -7.2638 -7.2638 -7.2477 -7.2477 -7.2228 -7.2228 -7.2093 -7.2093 -7.1920 -7.1920 -7.1664 -7.1664 -3.7934 -3.7934 -3.7750 -3.7750 -3.7749 -3.7749 -3.7562 -3.7562 -3.7562 -3.7562 -3.7375 -3.7375 -3.7375 -3.7375 -3.7194 -3.7194 -3.6668 -3.6668 -3.6478 -3.6478 -3.6468 -3.6468 -3.6286 -3.6286 -3.6286 -3.6286 -3.6104 -3.6104 -3.6094 -3.6094 -3.5908 -3.5908 -3.1548 -3.1548 -3.1363 -3.1363 -3.1361 -3.1361 -3.1175 -3.1175 -3.1175 -3.1175 -3.0989 -3.0989 -3.0987 -3.0987 -3.0806 -3.0806 -3.0198 -3.0198 -3.0015 -3.0015 -3.0012 -3.0012 -2.9881 -2.9881 -2.9827 -2.9827 -2.9825 -2.9825 -2.9684 -2.9684 -2.9658 -2.9658 -2.9639 -2.9639 -2.9638 -2.9638 -2.9483 -2.9483 -2.9481 -2.9481 -2.9457 -2.9457 -2.9307 -2.9307 -2.9280 -2.9280 -2.9086 -2.9086 0.3824 0.3824 0.4121 0.4121 0.4340 0.4340 0.4501 0.4501 0.4883 0.4883 0.5075 0.5075 0.5385 0.5385 0.5699 0.5699 1.3147 1.3147 1.3556 1.3556 1.4048 1.4048 1.4403 1.4403 1.5105 1.5105 1.5438 1.5438 1.5842 1.5842 1.6433 1.6433 2.1547 2.1547 2.2144 2.2144 2.2724 2.2724 2.3218 2.3218 2.4401 2.4401 2.5102 2.5102 2.5998 2.5998 2.6800 2.6800 2.9017 2.9017 2.9688 2.9688 2.9930 2.9930 3.0183 3.0183 3.0587 3.0587 3.0991 3.0991 3.1165 3.1165 3.2029 3.2029 3.2965 3.2965 3.3502 3.3502 3.4497 3.4497 3.4898 3.4898 3.5855 3.5855 3.6184 3.6184 3.6554 3.6554 3.7048 3.7048 3.9348 3.9348 3.9901 3.9901 4.0585 4.0585 4.1048 4.1048 4.2047 4.2047 4.2562 4.2562 4.3144 4.3144 4.3484 4.3484 6.8001 6.8001 6.8567 6.8567 6.9242 6.9242 6.9727 6.9727 7.0644 7.0644 7.1193 7.1193 7.1624 7.1624 7.2232 7.2232 9.1350 9.1350 9.1646 9.1646 9.2352 9.2352 9.2858 9.2858 9.3984 9.3984 9.4553 9.4553 9.5328 9.5328 9.5832 9.5832 10.3353 10.3353 10.3910 10.3910 10.4107 10.4107 10.4945 10.4945 10.5577 10.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9938 ev ! total energy = -1337.98889077 Ry Harris-Foulkes estimate = -1337.98889078 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.96728139 Ry hartree contribution = 374.25392021 Ry xc contribution = -436.09418823 Ry ewald contribution = -774.18134136 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdI2.save init_run : 16.81s CPU 13.40s WALL ( 1 calls) electrons : 639.66s CPU 507.65s WALL ( 1 calls) Called by init_run: wfcinit : 10.16s CPU 7.94s WALL ( 1 calls) potinit : 1.06s CPU 0.92s WALL ( 1 calls) Called by electrons: c_bands : 392.72s CPU 363.09s WALL ( 12 calls) sum_band : 212.31s CPU 117.72s WALL ( 12 calls) v_of_rho : 2.65s CPU 1.42s WALL ( 12 calls) v_h : 0.18s CPU 0.10s WALL ( 12 calls) v_xc : 2.47s CPU 1.32s WALL ( 12 calls) newd : 33.02s CPU 25.88s WALL ( 12 calls) mix_rho : 0.80s CPU 0.66s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.90s CPU 1.01s WALL ( 175 calls) cegterg : 367.98s CPU 350.24s WALL ( 84 calls) Called by sum_band: sum_band:bec : 8.94s CPU 4.57s WALL ( 84 calls) addusdens : 39.04s CPU 27.88s WALL ( 12 calls) Called by *egterg: h_psi : 202.60s CPU 181.75s WALL ( 599 calls) s_psi : 28.72s CPU 28.74s WALL ( 599 calls) g_psi : 0.44s CPU 0.44s WALL ( 508 calls) cdiaghg : 92.95s CPU 94.43s WALL ( 585 calls) cegterg:over : 19.14s CPU 19.11s WALL ( 508 calls) cegterg:upda : 15.70s CPU 16.26s WALL ( 508 calls) cegterg:last : 5.76s CPU 5.79s WALL ( 84 calls) cdiaghg:chol : 6.37s CPU 6.53s WALL ( 585 calls) cdiaghg:inve : 4.78s CPU 4.89s WALL ( 585 calls) cdiaghg:para : 9.69s CPU 9.70s WALL ( 1170 calls) Called by h_psi: h_psi:vloc : 153.14s CPU 132.34s WALL ( 599 calls) h_psi:vnl : 48.20s CPU 48.43s WALL ( 599 calls) add_vuspsi : 23.88s CPU 24.12s WALL ( 599 calls) General routines calbec : 49.58s CPU 37.15s WALL ( 683 calls) fft : 5.52s CPU 3.56s WALL ( 366 calls) ffts : 0.42s CPU 0.22s WALL ( 96 calls) fftw : 101.21s CPU 69.81s WALL ( 280424 calls) interpolate : 1.87s CPU 0.99s WALL ( 96 calls) Parallel routines fft_scatter : 63.05s CPU 47.55s WALL ( 280886 calls) PWSCF : 11m 4.29s CPU 8m55.42s WALL This run was terminated on: 0:36:45 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=