Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 18 5 43442 5006 785 Max 79 19 6 43491 5101 840 Sum 2839 673 199 1565169 181677 29169 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 5736.5594 (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)= 12.877358 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 12.877358 ) 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 0.077656 ) 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 0.0258852), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.0258852), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.0258852), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.0258852), 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: 1565169 G-vectors FFT dimensions: ( 72, 72, 864) Smooth grid: 181677 G-vectors FFT dimensions: ( 32, 32, 405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.18 Mb ( 1358, 250) NL pseudopotentials 8.45 Mb ( 679, 816) Each V/rho on FFT grid 1.90 Mb ( 124416) Each G-vector array 0.33 Mb ( 43483) G-vector shells 0.15 Mb ( 19578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.72 Mb ( 1358, 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 16.8 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 = 6.3 total cpu time spent up to now is 103.8 secs total energy = -1337.90922177 Ry Harris-Foulkes estimate = -1338.05353540 Ry estimated scf accuracy < 0.27686776 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 145.1 secs total energy = -1337.94922928 Ry Harris-Foulkes estimate = -1338.02200978 Ry estimated scf accuracy < 0.11876451 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 3.0 total cpu time spent up to now is 185.3 secs total energy = -1337.98234236 Ry Harris-Foulkes estimate = -1337.99159505 Ry estimated scf accuracy < 0.02000701 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-06, avg # of iterations = 10.9 total cpu time spent up to now is 233.2 secs total energy = -1337.98653753 Ry Harris-Foulkes estimate = -1337.98786325 Ry estimated scf accuracy < 0.00287313 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.38E-06, avg # of iterations = 14.0 total cpu time spent up to now is 295.4 secs total energy = -1337.98677657 Ry Harris-Foulkes estimate = -1337.98789759 Ry estimated scf accuracy < 0.00346434 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 12.1 total cpu time spent up to now is 345.1 secs total energy = -1337.98737190 Ry Harris-Foulkes estimate = -1337.98742582 Ry estimated scf accuracy < 0.00018407 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-08, avg # of iterations = 10.4 total cpu time spent up to now is 386.8 secs total energy = -1337.98739698 Ry Harris-Foulkes estimate = -1337.98740027 Ry estimated scf accuracy < 0.00000628 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 3.4 total cpu time spent up to now is 428.2 secs total energy = -1337.98739938 Ry Harris-Foulkes estimate = -1337.98740372 Ry estimated scf accuracy < 0.00001525 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 459.4 secs total energy = -1337.98740144 Ry Harris-Foulkes estimate = -1337.98740166 Ry estimated scf accuracy < 0.00000062 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 493.1 secs total energy = -1337.98740149 Ry Harris-Foulkes estimate = -1337.98740158 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.9 total cpu time spent up to now is 525.9 secs total energy = -1337.98740154 Ry Harris-Foulkes estimate = -1337.98740155 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 561.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22625 PWs) bands (ev): -7.9552 -7.9552 -7.9306 -7.9306 -7.9220 -7.9220 -7.8751 -7.8751 -7.8740 -7.8740 -7.8085 -7.8085 -7.8021 -7.8021 -7.7599 -7.7599 -7.4511 -7.4511 -7.4017 -7.4017 -7.3958 -7.3958 -7.3106 -7.3106 -7.3100 -7.3100 -7.2431 -7.2431 -7.2354 -7.2354 -7.2038 -7.2038 -3.7923 -3.7923 -3.7845 -3.7845 -3.7827 -3.7827 -3.7750 -3.7750 -3.7657 -3.7657 -3.7579 -3.7579 -3.7558 -3.7558 -3.7558 -3.7558 -3.7481 -3.7481 -3.7477 -3.7477 -3.7461 -3.7461 -3.7381 -3.7381 -3.7288 -3.7288 -3.7211 -3.7211 -3.7190 -3.7190 -3.7111 -3.7111 -3.1758 -3.1758 -3.1675 -3.1675 -3.1656 -3.1656 -3.1579 -3.1579 -3.1486 -3.1486 -3.1411 -3.1411 -3.1388 -3.1388 -3.1305 -3.1305 -3.0630 -3.0630 -3.0551 -3.0551 -3.0534 -3.0534 -3.0455 -3.0455 -3.0362 -3.0362 -3.0284 -3.0284 -3.0264 -3.0264 -3.0240 -3.0240 -3.0187 -3.0187 -3.0158 -3.0158 -3.0140 -3.0140 -3.0062 -3.0062 -2.9969 -2.9969 -2.9893 -2.9893 -2.9871 -2.9871 -2.9790 -2.9790 0.3553 0.3553 0.4338 0.4338 0.4415 0.4415 0.6565 0.6565 0.6567 0.6567 0.9513 0.9513 0.9530 0.9530 1.1269 1.1269 2.3216 2.3216 2.5240 2.5240 2.5283 2.5283 2.8615 2.8615 2.8617 2.8617 3.0672 3.0672 3.0736 3.0736 3.1389 3.1389 3.5428 3.5428 3.5940 3.5940 3.5986 3.5986 3.6315 3.6315 3.6527 3.6527 3.6609 3.6609 3.6785 3.6785 3.6807 3.6807 3.7711 3.7711 3.7845 3.7845 3.7997 3.7997 3.8820 3.8820 3.8823 3.8823 4.0781 4.0781 4.0984 4.0984 4.1059 4.1059 4.1401 4.1401 4.1416 4.1416 4.1880 4.1880 4.1910 4.1910 4.1913 4.1913 4.2010 4.2010 4.2414 4.2414 4.3474 4.3474 4.3714 4.3714 4.3891 4.3891 4.3966 4.3966 4.4511 4.4511 4.4524 4.4524 4.4895 4.4895 4.4985 4.4985 4.5208 4.5208 6.6730 6.6730 6.8799 6.8799 6.8827 6.8827 7.3096 7.3096 7.3101 7.3101 7.6875 7.6875 7.6937 7.6937 7.8452 7.8452 8.5814 8.5814 8.5991 8.5991 8.6058 8.6058 8.6396 8.6396 8.6440 8.6440 8.6718 8.6718 8.6890 8.6890 8.7146 8.7146 10.1950 10.1950 10.2254 10.2254 10.2465 10.2466 10.2559 10.2559 10.2949 10.2951 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 0.0259 ( 22648 PWs) bands (ev): -7.9548 -7.9548 -7.9351 -7.9351 -7.9121 -7.9121 -7.8949 -7.8949 -7.8519 -7.8519 -7.8283 -7.8283 -7.7871 -7.7871 -7.7632 -7.7632 -7.4468 -7.4468 -7.4213 -7.4213 -7.3702 -7.3702 -7.3400 -7.3400 -7.2828 -7.2828 -7.2589 -7.2589 -7.2267 -7.2267 -7.2048 -7.2048 -3.7923 -3.7923 -3.7845 -3.7845 -3.7827 -3.7827 -3.7750 -3.7750 -3.7657 -3.7657 -3.7579 -3.7579 -3.7558 -3.7558 -3.7558 -3.7558 -3.7481 -3.7481 -3.7477 -3.7477 -3.7461 -3.7461 -3.7381 -3.7381 -3.7288 -3.7288 -3.7211 -3.7211 -3.7190 -3.7190 -3.7111 -3.7111 -3.1758 -3.1758 -3.1675 -3.1675 -3.1656 -3.1656 -3.1579 -3.1579 -3.1486 -3.1486 -3.1411 -3.1411 -3.1388 -3.1388 -3.1305 -3.1305 -3.0630 -3.0630 -3.0551 -3.0551 -3.0534 -3.0534 -3.0455 -3.0455 -3.0362 -3.0362 -3.0284 -3.0284 -3.0264 -3.0264 -3.0240 -3.0240 -3.0187 -3.0187 -3.0158 -3.0158 -3.0140 -3.0140 -3.0062 -3.0062 -2.9969 -2.9969 -2.9893 -2.9893 -2.9871 -2.9871 -2.9790 -2.9790 0.3623 0.3623 0.3963 0.3963 0.4967 0.4967 0.5704 0.5704 0.7523 0.7523 0.8530 0.8530 1.0394 1.0394 1.1043 1.1043 2.3480 2.3480 2.4236 2.4236 2.6421 2.6421 2.7573 2.7573 2.9494 2.9494 3.0187 3.0187 3.1042 3.1042 3.1338 3.1338 3.5465 3.5465 3.5714 3.5714 3.6291 3.6291 3.6325 3.6325 3.6502 3.6502 3.6578 3.6578 3.6743 3.6743 3.6790 3.6790 3.7718 3.7718 3.7870 3.7870 3.8011 3.8011 3.8220 3.8220 3.9738 3.9738 4.0783 4.0783 4.0813 4.0813 4.0956 4.0956 4.1126 4.1126 4.1257 4.1257 4.1580 4.1580 4.1768 4.1768 4.2124 4.2124 4.2379 4.2379 4.2825 4.2825 4.3491 4.3491 4.3514 4.3514 4.3758 4.3758 4.4131 4.4131 4.4331 4.4331 4.4682 4.4682 4.4822 4.4822 4.5014 4.5014 4.5206 4.5206 6.6983 6.6983 6.7722 6.7722 7.0149 7.0149 7.1612 7.1612 7.4525 7.4525 7.5816 7.5816 7.7726 7.7726 7.8284 7.8284 8.5822 8.5822 8.5946 8.5946 8.6133 8.6133 8.6291 8.6291 8.6533 8.6533 8.6687 8.6687 8.6896 8.6896 8.7146 8.7146 10.1949 10.1949 10.2279 10.2279 10.2390 10.2390 10.2651 10.2651 10.2866 10.2867 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 ( 22702 PWs) bands (ev): -7.5096 -7.5096 -7.4911 -7.4911 -7.4812 -7.4812 -7.4559 -7.4559 -7.4539 -7.4539 -7.4130 -7.4130 -7.4073 -7.4073 -7.3718 -7.3717 -7.3054 -7.3054 -7.2691 -7.2691 -7.2634 -7.2634 -7.2197 -7.2197 -7.2183 -7.2183 -7.1905 -7.1905 -7.1808 -7.1808 -7.1610 -7.1610 -3.7642 -3.7641 -3.7562 -3.7562 -3.7545 -3.7545 -3.7467 -3.7466 -3.7374 -3.7374 -3.7296 -3.7296 -3.7275 -3.7275 -3.7198 -3.7198 -3.6379 -3.6374 -3.6282 -3.6281 -3.6256 -3.6254 -3.6183 -3.6183 -3.6090 -3.6090 -3.6023 -3.6021 -3.5989 -3.5988 -3.5895 -3.5892 -3.1259 -3.1259 -3.1177 -3.1177 -3.1159 -3.1159 -3.1081 -3.1081 -3.0988 -3.0988 -3.0912 -3.0912 -3.0890 -3.0890 -3.0810 -3.0810 -2.9902 -2.9901 -2.9822 -2.9821 -2.9806 -2.9804 -2.9727 -2.9726 -2.9634 -2.9633 -2.9603 -2.9599 -2.9557 -2.9556 -2.9536 -2.9535 -2.9491 -2.9489 -2.9459 -2.9459 -2.9440 -2.9439 -2.9380 -2.9379 -2.9287 -2.9287 -2.9232 -2.9229 -2.9175 -2.9172 -2.9063 -2.9058 0.3899 0.3929 0.4198 0.4258 0.4330 0.4374 0.4739 0.4744 0.4871 0.4876 0.5372 0.5427 0.5458 0.5498 0.5779 0.5820 1.3104 1.3256 1.3566 1.3753 1.3818 1.3933 1.4672 1.4734 1.5013 1.5030 1.5627 1.5797 1.5977 1.6324 1.6560 1.6710 2.1549 2.1818 2.2087 2.2335 2.2470 2.2596 2.3823 2.3835 2.4009 2.4054 2.5662 2.5786 2.5903 2.6129 2.6786 2.7160 2.9056 2.9269 2.9518 2.9955 2.9985 3.0068 3.0321 3.0336 3.0610 3.0665 3.1058 3.1121 3.1232 3.1475 3.1904 3.2375 3.3006 3.3285 3.3960 3.3989 3.4254 3.4260 3.5450 3.5494 3.5636 3.5699 3.6440 3.6561 3.6656 3.6860 3.6885 3.7180 3.9413 3.9788 4.0056 4.0270 4.0319 4.0465 4.1603 4.1625 4.1749 4.1760 4.2959 4.3028 4.3145 4.3247 4.3759 4.3828 6.7994 6.8090 6.8655 6.8886 6.8966 6.9105 7.0232 7.0234 7.0623 7.0672 7.1611 7.1797 7.1805 7.2059 7.2439 7.2532 9.1318 9.1334 9.1779 9.1846 9.2309 9.2329 9.3488 9.3502 9.3584 9.3597 9.4966 9.4980 9.5482 9.5501 9.6238 9.6250 10.3573 10.3580 10.4054 10.4078 10.4371 10.4386 10.5021 10.5037 10.5416 10.5438 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 0.0259 ( 22695 PWs) bands (ev): -7.5096 -7.5096 -7.4923 -7.4923 -7.4772 -7.4771 -7.4666 -7.4666 -7.4411 -7.4411 -7.4259 -7.4259 -7.3964 -7.3964 -7.3755 -7.3755 -7.3014 -7.3014 -7.2806 -7.2806 -7.2498 -7.2498 -7.2337 -7.2337 -7.2063 -7.2063 -7.1953 -7.1953 -7.1793 -7.1793 -7.1611 -7.1610 -3.7642 -3.7641 -3.7562 -3.7562 -3.7545 -3.7545 -3.7467 -3.7466 -3.7374 -3.7374 -3.7296 -3.7296 -3.7275 -3.7275 -3.7198 -3.7198 -3.6379 -3.6374 -3.6282 -3.6281 -3.6256 -3.6254 -3.6183 -3.6183 -3.6090 -3.6090 -3.6023 -3.6021 -3.5989 -3.5988 -3.5895 -3.5892 -3.1259 -3.1259 -3.1177 -3.1177 -3.1159 -3.1159 -3.1081 -3.1081 -3.0988 -3.0988 -3.0912 -3.0912 -3.0890 -3.0890 -3.0810 -3.0810 -2.9902 -2.9901 -2.9822 -2.9821 -2.9806 -2.9804 -2.9727 -2.9726 -2.9634 -2.9633 -2.9603 -2.9599 -2.9557 -2.9556 -2.9536 -2.9535 -2.9491 -2.9489 -2.9459 -2.9459 -2.9440 -2.9439 -2.9380 -2.9379 -2.9287 -2.9286 -2.9232 -2.9229 -2.9175 -2.9172 -2.9063 -2.9058 0.3900 0.3929 0.4176 0.4239 0.4378 0.4419 0.4644 0.4655 0.4972 0.4985 0.5272 0.5309 0.5530 0.5589 0.5768 0.5805 1.3138 1.3269 1.3401 1.3680 1.4059 1.4210 1.4319 1.4433 1.5275 1.5370 1.5489 1.5710 1.5817 1.6482 1.6564 1.6655 2.1577 2.1815 2.1902 2.2365 2.2707 2.2879 2.3236 2.3305 2.4584 2.4692 2.5157 2.5352 2.6091 2.6515 2.6756 2.7067 2.9077 2.9261 2.9493 2.9946 2.9995 3.0093 3.0335 3.0335 3.0658 3.0662 3.0973 3.1049 3.1228 3.1582 3.1949 3.2281 3.3109 3.3299 3.3750 3.3808 3.4587 3.4602 3.5025 3.5045 3.6047 3.6170 3.6244 3.6355 3.6575 3.6903 3.6962 3.7174 3.9445 3.9794 3.9847 4.0178 4.0643 4.0776 4.1087 4.1154 4.2259 4.2284 4.2589 4.2639 4.3344 4.3467 4.3726 4.3780 6.8011 6.8096 6.8541 6.8789 6.9140 6.9264 7.0018 7.0039 7.0802 7.0873 7.1507 7.1681 7.1846 7.2126 7.2440 7.2527 9.1346 9.1347 9.1670 9.1758 9.2594 9.2607 9.2952 9.2966 9.4030 9.4039 9.4784 9.4800 9.5566 9.5587 9.6223 9.6234 10.3597 10.3615 10.4078 10.4078 10.4228 10.4236 10.5051 10.5060 10.5629 10.5645 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 ( 22764 PWs) bands (ev): -7.2188 -7.2161 -7.2157 -7.2131 -7.2108 -7.2093 -7.2085 -7.2082 -7.2068 -7.2067 -7.2060 -7.2042 -7.2014 -7.1998 -7.1988 -7.1971 -7.1920 -7.1905 -7.1894 -7.1878 -7.1845 -7.1824 -7.1819 -7.1810 -7.1806 -7.1798 -7.1784 -7.1780 -7.1736 -7.1726 -7.1710 -7.1700 -3.6703 -3.6701 -3.6621 -3.6618 -3.6599 -3.6598 -3.6526 -3.6522 -3.6454 -3.6451 -3.6433 -3.6429 -3.6376 -3.6376 -3.6371 -3.6358 -3.6351 -3.6334 -3.6332 -3.6331 -3.6280 -3.6276 -3.6257 -3.6253 -3.6187 -3.6183 -3.6110 -3.6107 -3.6089 -3.6085 -3.6012 -3.6011 -3.0210 -3.0207 -3.0123 -3.0122 -3.0094 -3.0094 -3.0027 -3.0027 -2.9934 -2.9934 -2.9914 -2.9911 -2.9863 -2.9858 -2.9836 -2.9836 -2.9832 -2.9827 -2.9816 -2.9808 -2.9761 -2.9758 -2.9737 -2.9732 -2.9644 -2.9639 -2.9565 -2.9560 -2.9546 -2.9540 -2.9487 -2.9486 -2.9467 -2.9464 -2.9408 -2.9406 -2.9390 -2.9386 -2.9313 -2.9311 -2.9220 -2.9218 -2.9143 -2.9141 -2.9122 -2.9119 -2.9045 -2.9043 0.2600 0.2605 0.2928 0.2948 0.3043 0.3060 0.3137 0.3173 0.3201 0.3225 0.3237 0.3284 0.3317 0.3319 0.3356 0.3443 1.3211 1.3268 1.3617 1.3778 1.3962 1.4049 1.4166 1.4271 1.4297 1.4396 1.4533 1.4564 1.4671 1.4740 1.5194 1.5235 1.5802 1.6229 1.6317 1.7167 1.7613 1.7625 1.7662 1.7912 1.8059 1.8196 1.8205 1.8337 1.8702 1.8820 1.8887 1.8913 2.0016 2.0070 2.0104 2.0271 2.0345 2.0406 2.0683 2.0735 2.0794 2.0981 2.1119 2.1317 2.1357 2.1808 2.1919 2.2430 3.1355 3.1585 3.1965 3.2343 3.2800 3.2969 3.3579 3.4148 3.4288 3.4314 3.4419 3.4426 3.4744 3.4744 3.5219 3.5227 3.5362 3.5451 3.5771 3.6144 3.6309 3.6482 3.6727 3.6867 3.7220 3.7537 3.8248 3.8398 3.8684 3.8716 3.9231 3.9277 7.0632 7.0633 7.2336 7.2416 7.2468 7.2532 7.2659 7.2739 7.2824 7.2900 7.2957 7.3052 7.3069 7.3646 7.4755 7.4763 9.7253 9.7374 9.7982 9.8169 9.8246 9.8501 9.8629 9.8806 10.0221 10.0418 10.0483 10.1329 10.1552 10.1656 10.1754 10.2044 10.2066 10.2365 10.2839 10.2866 10.2983 10.3511 10.5373 10.5893 10.7000 10.7077 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 0.0259 ( 22752 PWs) bands (ev): -7.2188 -7.2161 -7.2157 -7.2131 -7.2108 -7.2093 -7.2085 -7.2082 -7.2068 -7.2067 -7.2059 -7.2042 -7.2014 -7.1998 -7.1988 -7.1971 -7.1920 -7.1905 -7.1894 -7.1878 -7.1845 -7.1824 -7.1819 -7.1810 -7.1806 -7.1798 -7.1784 -7.1779 -7.1736 -7.1726 -7.1710 -7.1700 -3.6703 -3.6701 -3.6621 -3.6618 -3.6599 -3.6598 -3.6526 -3.6522 -3.6454 -3.6451 -3.6433 -3.6429 -3.6376 -3.6376 -3.6371 -3.6358 -3.6351 -3.6334 -3.6332 -3.6331 -3.6280 -3.6276 -3.6257 -3.6253 -3.6187 -3.6183 -3.6110 -3.6107 -3.6089 -3.6085 -3.6012 -3.6011 -3.0210 -3.0207 -3.0123 -3.0122 -3.0094 -3.0094 -3.0027 -3.0027 -2.9934 -2.9934 -2.9914 -2.9911 -2.9863 -2.9858 -2.9836 -2.9836 -2.9832 -2.9827 -2.9816 -2.9808 -2.9761 -2.9758 -2.9737 -2.9732 -2.9644 -2.9639 -2.9565 -2.9560 -2.9546 -2.9540 -2.9487 -2.9486 -2.9467 -2.9464 -2.9408 -2.9406 -2.9390 -2.9386 -2.9313 -2.9310 -2.9220 -2.9218 -2.9143 -2.9141 -2.9122 -2.9119 -2.9045 -2.9043 0.2600 0.2605 0.2928 0.2948 0.3043 0.3060 0.3137 0.3173 0.3200 0.3225 0.3237 0.3282 0.3317 0.3321 0.3356 0.3443 1.3213 1.3268 1.3622 1.3768 1.3944 1.4050 1.4178 1.4269 1.4315 1.4390 1.4533 1.4560 1.4684 1.4745 1.5190 1.5224 1.5760 1.6296 1.6355 1.6960 1.7668 1.7728 1.7827 1.7915 1.8069 1.8077 1.8136 1.8338 1.8640 1.8812 1.8852 1.9012 1.9870 2.0067 2.0239 2.0324 2.0345 2.0550 2.0564 2.0652 2.0825 2.1084 2.1117 2.1172 2.1304 2.1907 2.1942 2.2391 3.1380 3.1608 3.1966 3.2276 3.2723 3.2970 3.3655 3.4259 3.4314 3.4348 3.4405 3.4409 3.4751 3.4770 3.5081 3.5217 3.5341 3.5391 3.5805 3.6140 3.6300 3.6480 3.6735 3.6867 3.7271 3.7588 3.8248 3.8363 3.8636 3.8716 3.9241 3.9295 7.0632 7.0633 7.2337 7.2415 7.2470 7.2532 7.2658 7.2741 7.2824 7.2882 7.2975 7.3044 7.3068 7.3654 7.4754 7.4761 9.7323 9.7422 9.8003 9.8070 9.8230 9.8505 9.8542 9.8629 10.0413 10.0481 10.0730 10.1401 10.1506 10.1544 10.1797 10.2065 10.2327 10.2374 10.2649 10.2744 10.2787 10.3131 10.5747 10.6143 10.7001 10.7046 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 0.0259 ( 22695 PWs) bands (ev): -7.5096 -7.5096 -7.4923 -7.4923 -7.4771 -7.4771 -7.4667 -7.4667 -7.4410 -7.4410 -7.4260 -7.4260 -7.3963 -7.3963 -7.3756 -7.3756 -7.3014 -7.3014 -7.2807 -7.2807 -7.2497 -7.2497 -7.2338 -7.2338 -7.2063 -7.2062 -7.1953 -7.1953 -7.1793 -7.1793 -7.1611 -7.1610 -3.7642 -3.7641 -3.7562 -3.7562 -3.7545 -3.7545 -3.7467 -3.7466 -3.7374 -3.7374 -3.7296 -3.7296 -3.7275 -3.7275 -3.7198 -3.7198 -3.6379 -3.6374 -3.6282 -3.6281 -3.6256 -3.6254 -3.6183 -3.6183 -3.6090 -3.6090 -3.6023 -3.6021 -3.5989 -3.5988 -3.5895 -3.5892 -3.1259 -3.1259 -3.1177 -3.1177 -3.1159 -3.1159 -3.1081 -3.1081 -3.0988 -3.0988 -3.0912 -3.0912 -3.0890 -3.0890 -3.0810 -3.0810 -2.9902 -2.9901 -2.9822 -2.9821 -2.9806 -2.9804 -2.9727 -2.9726 -2.9634 -2.9633 -2.9603 -2.9599 -2.9557 -2.9556 -2.9536 -2.9535 -2.9491 -2.9489 -2.9459 -2.9459 -2.9440 -2.9439 -2.9380 -2.9379 -2.9287 -2.9287 -2.9232 -2.9229 -2.9175 -2.9172 -2.9063 -2.9058 0.3902 0.3930 0.4159 0.4224 0.4447 0.4486 0.4558 0.4571 0.5055 0.5077 0.5196 0.5226 0.5560 0.5625 0.5760 0.5793 1.3122 1.3263 1.3457 1.3726 1.3907 1.4075 1.4508 1.4588 1.5138 1.5170 1.5580 1.5807 1.5904 1.6360 1.6561 1.6705 2.1585 2.1816 2.1900 2.2367 2.2645 2.2839 2.3331 2.3373 2.4512 2.4606 2.5194 2.5386 2.6110 2.6585 2.6741 2.7002 2.9070 2.9266 2.9561 2.9861 2.9910 3.0040 3.0526 3.0549 3.0625 3.0642 3.0831 3.0856 3.1273 3.1801 3.1957 3.2106 3.3245 3.3342 3.3630 3.3728 3.4580 3.4594 3.5127 3.5157 3.5876 3.5950 3.6368 3.6561 3.6576 3.6887 3.6894 3.7186 3.9439 3.9792 3.9867 4.0193 4.0579 4.0717 4.1179 4.1237 4.2125 4.2138 4.2733 4.2794 4.3280 4.3390 4.3744 4.3806 6.8046 6.8109 6.8425 6.8703 6.9397 6.9504 6.9741 6.9781 7.1035 7.1129 7.1302 7.1451 7.1917 7.2233 7.2432 7.2495 9.1302 9.1323 9.1820 9.1880 9.2317 9.2341 9.3154 9.3167 9.4093 9.4109 9.4616 9.4630 9.5665 9.5685 9.6196 9.6206 10.3541 10.3551 10.4043 10.4072 10.4523 10.4567 10.4776 10.4778 10.5757 10.5760 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 6.0556 ev ! total energy = -1337.98740154 Ry Harris-Foulkes estimate = -1337.98740155 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -500.90189525 Ry hartree contribution = 373.83660365 Ry xc contribution = -436.10807973 Ry ewald contribution = -774.81403020 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdI2.save init_run : 17.66s CPU 14.14s WALL ( 1 calls) electrons : 688.23s CPU 545.84s WALL ( 1 calls) Called by init_run: wfcinit : 10.84s CPU 8.63s WALL ( 1 calls) potinit : 1.08s CPU 0.94s WALL ( 1 calls) Called by electrons: c_bands : 422.30s CPU 390.74s WALL ( 13 calls) sum_band : 227.46s CPU 125.67s WALL ( 13 calls) v_of_rho : 2.95s CPU 1.58s WALL ( 13 calls) v_h : 0.21s CPU 0.11s WALL ( 13 calls) v_xc : 2.74s CPU 1.47s WALL ( 13 calls) newd : 36.40s CPU 28.06s WALL ( 13 calls) mix_rho : 0.89s CPU 0.73s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.18s CPU 1.16s WALL ( 189 calls) cegterg : 393.16s CPU 375.69s WALL ( 91 calls) Called by sum_band: sum_band:bec : 9.74s CPU 4.94s WALL ( 91 calls) addusdens : 43.04s CPU 30.28s WALL ( 13 calls) Called by *egterg: h_psi : 214.87s CPU 195.02s WALL ( 642 calls) s_psi : 31.21s CPU 31.18s WALL ( 642 calls) g_psi : 0.48s CPU 0.50s WALL ( 544 calls) cdiaghg : 100.21s CPU 101.70s WALL ( 628 calls) cegterg:over : 20.58s CPU 20.55s WALL ( 544 calls) cegterg:upda : 16.95s CPU 17.63s WALL ( 544 calls) cegterg:last : 6.28s CPU 6.31s WALL ( 91 calls) cdiaghg:chol : 6.83s CPU 7.06s WALL ( 628 calls) cdiaghg:inve : 5.18s CPU 5.31s WALL ( 628 calls) cdiaghg:para : 10.49s CPU 10.55s WALL ( 1256 calls) Called by h_psi: h_psi:vloc : 160.71s CPU 140.77s WALL ( 642 calls) h_psi:vnl : 53.02s CPU 53.26s WALL ( 642 calls) add_vuspsi : 26.98s CPU 27.21s WALL ( 642 calls) General routines calbec : 53.02s CPU 39.80s WALL ( 733 calls) fft : 7.03s CPU 4.30s WALL ( 397 calls) ffts : 0.47s CPU 0.25s WALL ( 104 calls) fftw : 103.30s CPU 72.14s WALL ( 300528 calls) interpolate : 1.90s CPU 1.00s WALL ( 104 calls) Parallel routines fft_scatter : 62.32s CPU 48.79s WALL ( 301029 calls) PWSCF : 11m53.86s CPU 9m30.84s WALL This run was terminated on: 0:37:20 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=