Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:20:28 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 413 106 28 40939 5300 728 Max 415 107 29 40944 5342 734 Sum 14881 3817 1009 1473853 191571 26327 bravais-lattice index = 14 lattice parameter (alat) = 17.1209 a.u. unit-cell volume = 5403.0085 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 212.00 number of Kohn-Sham states= 254 kinetic-energy cutoff = 41.0000 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)= 17.120917 celldm(2)= 1.000000 celldm(3)= 1.076600 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.076600 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.928850 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 3 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) In 13.00 114.81800 In( 1.00) I 7.00 126.90450 I( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5383002 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5383002 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5383002 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5383002 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5383002 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5383002 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5383002 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5383002 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 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 0.3096166), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3096166), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3096166), wk = 0.2962963 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 1473853 G-vectors FFT dimensions: ( 144, 144, 150) Smooth grid: 191571 G-vectors FFT dimensions: ( 72, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.17 Mb ( 1334, 254) NL pseudopotentials 7.61 Mb ( 667, 748) Each V/rho on FFT grid 1.58 Mb ( 103680) Each G-vector array 0.31 Mb ( 40940) G-vector shells 0.13 Mb ( 17576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.68 Mb ( 1334, 1016) Each subspace H/S matrix 0.98 Mb ( 254, 254) Each matrix 5.80 Mb ( 748, 2, 254) Arrays for rho mixing 12.66 Mb ( 103680, 8) Initial potential from superposition of free atoms starting charge 211.96787, renormalised to 212.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 18.8 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 7.7 total cpu time spent up to now is 91.9 secs total energy = -1723.41972456 Ry Harris-Foulkes estimate = -1723.58348773 Ry estimated scf accuracy < 0.25082624 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 4.8 total cpu time spent up to now is 129.8 secs total energy = -1723.47719826 Ry Harris-Foulkes estimate = -1723.53768732 Ry estimated scf accuracy < 0.10022377 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-05, avg # of iterations = 3.8 total cpu time spent up to now is 164.1 secs total energy = -1723.50302665 Ry Harris-Foulkes estimate = -1723.50807170 Ry estimated scf accuracy < 0.01025548 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 3.3 total cpu time spent up to now is 197.3 secs total energy = -1723.50585348 Ry Harris-Foulkes estimate = -1723.50662010 Ry estimated scf accuracy < 0.00194646 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-07, avg # of iterations = 5.3 total cpu time spent up to now is 230.7 secs total energy = -1723.50625127 Ry Harris-Foulkes estimate = -1723.50627583 Ry estimated scf accuracy < 0.00007171 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 263.3 secs total energy = -1723.50627414 Ry Harris-Foulkes estimate = -1723.50627849 Ry estimated scf accuracy < 0.00001107 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 292.9 secs total energy = -1723.50627713 Ry Harris-Foulkes estimate = -1723.50627733 Ry estimated scf accuracy < 0.00000074 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 327.7 secs total energy = -1723.50627740 Ry Harris-Foulkes estimate = -1723.50627740 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 2.2 total cpu time spent up to now is 359.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23977 PWs) bands (ev): -9.1682 -9.1682 -9.1673 -9.1673 -9.1659 -9.1659 -9.1643 -9.1643 -9.1608 -9.1608 -9.1579 -9.1579 -9.1571 -9.1571 -9.1563 -9.1563 -9.1557 -9.1557 -9.1555 -9.1555 -9.1542 -9.1542 -9.1541 -9.1541 -9.1524 -9.1524 -9.1506 -9.1506 -9.1504 -9.1504 -9.1501 -9.1501 -8.3312 -8.3312 -8.3307 -8.3307 -8.3257 -8.3257 -8.3213 -8.3213 -8.3196 -8.3196 -8.3147 -8.3147 -8.3134 -8.3134 -8.3128 -8.3128 -8.3111 -8.3111 -8.3086 -8.3086 -8.3049 -8.3049 -8.3012 -8.3012 -8.3001 -8.3001 -8.2975 -8.2975 -8.2963 -8.2963 -8.2957 -8.2957 -8.2942 -8.2942 -8.2926 -8.2926 -8.2891 -8.2891 -8.2864 -8.2864 -8.2854 -8.2854 -8.2851 -8.2851 -8.2811 -8.2811 -8.2796 -8.2796 -7.4800 -7.4800 -7.1942 -7.1942 -7.0118 -7.0118 -6.9844 -6.9844 -6.9667 -6.9667 -6.8709 -6.8709 -6.8663 -6.8663 -6.8655 -6.8655 -6.7874 -6.7874 -6.7697 -6.7697 -6.7639 -6.7639 -6.7480 -6.7480 -3.4938 -3.4938 -3.4785 -3.4785 -3.4483 -3.4483 -3.4466 -3.4466 -2.8567 -2.8567 -2.8364 -2.8364 -2.7935 -2.7935 -2.7882 -2.7882 -2.7624 -2.7624 -2.7607 -2.7607 0.0845 0.0845 0.1106 0.1106 0.3350 0.3350 0.4463 0.4463 0.4597 0.4597 0.5845 0.5845 0.6955 0.6955 0.7718 0.7718 1.1574 1.1574 1.4127 1.4127 1.7015 1.7015 1.7766 1.7766 1.8120 1.8120 2.0398 2.0398 2.1870 2.1870 2.3183 2.3183 2.3955 2.3955 2.4454 2.4454 2.4599 2.4599 2.5762 2.5762 2.7326 2.7326 2.9808 2.9808 3.0244 3.0244 3.0355 3.0355 3.1478 3.1478 3.1814 3.1814 3.3319 3.3319 3.3838 3.3838 3.5593 3.5593 3.5997 3.5997 3.7281 3.7281 3.7293 3.7293 3.7605 3.7605 3.8181 3.8181 4.0887 4.0887 4.1306 4.1306 4.1661 4.1661 4.2001 4.2001 4.5586 4.5586 4.5943 4.5943 4.6611 4.6611 4.7466 4.7466 4.7621 4.7621 5.0621 5.0621 6.4100 6.4100 6.6608 6.6608 6.9256 6.9256 6.9379 6.9379 7.2888 7.2888 7.5188 7.5188 7.6256 7.6256 7.7225 7.7225 7.9640 7.9640 8.2492 8.2492 8.2646 8.2646 8.4150 8.4150 8.6152 8.6152 8.6300 8.6300 8.6467 8.6467 8.6669 8.6669 8.7134 8.7134 9.1914 9.1914 9.2118 9.2118 9.2536 9.2536 9.3966 9.3966 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 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 0.3096 ( 23958 PWs) bands (ev): -9.1677 -9.1677 -9.1666 -9.1666 -9.1662 -9.1662 -9.1648 -9.1648 -9.1597 -9.1597 -9.1574 -9.1574 -9.1571 -9.1571 -9.1563 -9.1563 -9.1560 -9.1560 -9.1552 -9.1552 -9.1546 -9.1546 -9.1543 -9.1543 -9.1526 -9.1526 -9.1511 -9.1511 -9.1506 -9.1506 -9.1505 -9.1505 -8.3281 -8.3281 -8.3270 -8.3270 -8.3258 -8.3258 -8.3211 -8.3211 -8.3202 -8.3202 -8.3183 -8.3183 -8.3128 -8.3128 -8.3116 -8.3116 -8.3101 -8.3101 -8.3085 -8.3085 -8.3056 -8.3056 -8.3014 -8.3014 -8.3013 -8.3013 -8.2998 -8.2998 -8.2960 -8.2960 -8.2952 -8.2952 -8.2952 -8.2952 -8.2935 -8.2935 -8.2883 -8.2883 -8.2870 -8.2870 -8.2862 -8.2862 -8.2856 -8.2856 -8.2810 -8.2810 -8.2803 -8.2803 -7.4071 -7.4071 -7.2263 -7.2263 -7.1275 -7.1275 -7.0252 -7.0252 -6.8530 -6.8530 -6.8443 -6.8443 -6.8422 -6.8422 -6.8367 -6.8367 -6.7971 -6.7971 -6.7941 -6.7941 -6.7908 -6.7908 -6.7776 -6.7776 -3.4828 -3.4828 -3.4751 -3.4751 -3.4479 -3.4479 -3.4470 -3.4470 -2.8407 -2.8407 -2.8297 -2.8297 -2.7921 -2.7921 -2.7895 -2.7895 -2.7620 -2.7620 -2.7611 -2.7611 0.2372 0.2372 0.2866 0.2866 0.4923 0.4923 0.5300 0.5300 0.5334 0.5334 0.6021 0.6021 0.6457 0.6457 0.7121 0.7121 0.8050 0.8050 0.8623 0.8623 1.7044 1.7044 1.7251 1.7251 1.7606 1.7606 2.0253 2.0253 2.0925 2.0925 2.2284 2.2284 2.2294 2.2294 2.7416 2.7416 2.7795 2.7795 2.8145 2.8145 2.9353 2.9353 2.9633 2.9633 3.0307 3.0307 3.0546 3.0546 3.0857 3.0857 3.1172 3.1172 3.3838 3.3838 3.5014 3.5014 3.5348 3.5348 3.6095 3.6095 3.6725 3.6725 3.7613 3.7613 3.8172 3.8172 3.8748 3.8748 3.9650 3.9650 3.9804 3.9804 4.0809 4.0809 4.1651 4.1651 4.2452 4.2452 4.4852 4.4852 4.5876 4.5876 4.7400 4.7400 4.7484 4.7484 4.7579 4.7579 6.9474 6.9474 6.9650 6.9650 7.1026 7.1026 7.2251 7.2251 7.7530 7.7530 7.8595 7.8595 7.8873 7.8873 7.9956 7.9956 8.0858 8.0858 8.1048 8.1048 8.2190 8.2190 8.2650 8.2650 8.3473 8.3473 8.3517 8.3517 8.4755 8.4755 8.8403 8.8403 9.1228 9.1228 9.1346 9.1346 9.2046 9.2046 9.4161 9.4161 9.5346 9.5349 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 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 0.3333-0.0000 ( 23973 PWs) bands (ev): -9.1672 -9.1672 -9.1667 -9.1667 -9.1648 -9.1648 -9.1640 -9.1640 -9.1605 -9.1605 -9.1588 -9.1588 -9.1576 -9.1576 -9.1569 -9.1569 -9.1561 -9.1561 -9.1553 -9.1553 -9.1549 -9.1549 -9.1542 -9.1542 -9.1519 -9.1519 -9.1511 -9.1511 -9.1506 -9.1506 -9.1503 -9.1503 -8.3302 -8.3302 -8.3271 -8.3271 -8.3251 -8.3251 -8.3221 -8.3221 -8.3204 -8.3204 -8.3192 -8.3192 -8.3160 -8.3160 -8.3137 -8.3137 -8.3072 -8.3072 -8.3061 -8.3061 -8.3029 -8.3029 -8.3018 -8.3018 -8.3012 -8.3012 -8.2983 -8.2983 -8.2966 -8.2966 -8.2961 -8.2961 -8.2928 -8.2928 -8.2916 -8.2916 -8.2900 -8.2900 -8.2871 -8.2871 -8.2854 -8.2854 -8.2837 -8.2837 -8.2824 -8.2824 -8.2809 -8.2809 -7.4212 -7.4212 -7.2823 -7.2823 -6.9801 -6.9801 -6.9712 -6.9712 -6.9618 -6.9618 -6.8892 -6.8892 -6.8789 -6.8789 -6.8521 -6.8521 -6.8090 -6.8090 -6.7780 -6.7780 -6.7542 -6.7542 -6.7382 -6.7382 -3.4897 -3.4897 -3.4820 -3.4820 -3.4475 -3.4475 -3.4468 -3.4468 -2.8517 -2.8517 -2.8416 -2.8416 -2.7920 -2.7920 -2.7895 -2.7895 -2.7616 -2.7616 -2.7607 -2.7607 0.1161 0.1161 0.1388 0.1388 0.2313 0.2313 0.2951 0.2951 0.5573 0.5573 0.6407 0.6407 0.7140 0.7140 0.8211 0.8211 1.2553 1.2553 1.2806 1.2806 1.7061 1.7061 1.7555 1.7555 1.9552 1.9552 2.0517 2.0517 2.2219 2.2219 2.3241 2.3241 2.5232 2.5232 2.5406 2.5406 2.6601 2.6601 2.7273 2.7273 2.9318 2.9318 2.9656 2.9656 3.0309 3.0309 3.0480 3.0480 3.1764 3.1764 3.2085 3.2085 3.2248 3.2248 3.3371 3.3371 3.4080 3.4080 3.4339 3.4339 3.5200 3.5200 3.6348 3.6348 3.7822 3.7822 3.8790 3.8790 3.9159 3.9159 4.0080 4.0080 4.1027 4.1027 4.1467 4.1467 4.2113 4.2113 4.2371 4.2371 4.5790 4.5790 4.6752 4.6752 4.7021 4.7021 4.9250 4.9250 6.6832 6.6832 6.7852 6.7852 7.2084 7.2084 7.3391 7.3391 7.4179 7.4179 7.6024 7.6024 7.8154 7.8154 7.9095 7.9095 8.0296 8.0296 8.1666 8.1666 8.2272 8.2272 8.3624 8.3624 8.4860 8.4860 8.6444 8.6444 8.8582 8.8582 9.0213 9.0213 9.1505 9.1505 9.1708 9.1708 9.2858 9.2858 9.5077 9.5078 9.5409 9.5410 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 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 0.3333 0.3096 ( 23936 PWs) bands (ev): -9.1669 -9.1669 -9.1660 -9.1660 -9.1653 -9.1653 -9.1645 -9.1645 -9.1598 -9.1598 -9.1584 -9.1584 -9.1574 -9.1574 -9.1567 -9.1567 -9.1565 -9.1565 -9.1558 -9.1558 -9.1552 -9.1552 -9.1541 -9.1541 -9.1518 -9.1518 -9.1510 -9.1510 -9.1509 -9.1509 -9.1507 -9.1507 -8.3277 -8.3277 -8.3254 -8.3254 -8.3239 -8.3239 -8.3217 -8.3217 -8.3213 -8.3213 -8.3189 -8.3189 -8.3174 -8.3174 -8.3133 -8.3133 -8.3072 -8.3072 -8.3067 -8.3067 -8.3035 -8.3035 -8.3025 -8.3025 -8.3006 -8.3006 -8.2984 -8.2984 -8.2971 -8.2971 -8.2957 -8.2957 -8.2937 -8.2937 -8.2918 -8.2918 -8.2904 -8.2904 -8.2886 -8.2886 -8.2860 -8.2860 -8.2840 -8.2840 -8.2827 -8.2827 -8.2810 -8.2810 -7.3521 -7.3521 -7.2367 -7.2367 -7.1466 -7.1466 -7.0663 -7.0663 -6.8735 -6.8735 -6.8584 -6.8584 -6.8541 -6.8541 -6.8426 -6.8426 -6.7887 -6.7887 -6.7792 -6.7792 -6.7741 -6.7741 -6.7567 -6.7567 -3.4806 -3.4806 -3.4768 -3.4768 -3.4477 -3.4477 -3.4466 -3.4466 -2.8378 -2.8378 -2.8322 -2.8322 -2.7917 -2.7917 -2.7901 -2.7901 -2.7612 -2.7612 -2.7606 -2.7606 0.2108 0.2108 0.2691 0.2691 0.2758 0.2758 0.3712 0.3712 0.6680 0.6680 0.6966 0.6966 0.7039 0.7039 0.8371 0.8371 0.9356 0.9356 0.9749 0.9749 1.6895 1.6895 1.7368 1.7368 1.8654 1.8654 2.0846 2.0846 2.1896 2.1896 2.2491 2.2491 2.4047 2.4047 2.4866 2.4866 2.6022 2.6022 2.6980 2.6980 2.8113 2.8113 2.9483 2.9483 2.9996 2.9996 3.0884 3.0884 3.1799 3.1799 3.2518 3.2518 3.2711 3.2711 3.4284 3.4284 3.4804 3.4804 3.5608 3.5608 3.6624 3.6624 3.6832 3.6832 3.7601 3.7601 3.8821 3.8821 3.9762 3.9762 4.0383 4.0383 4.1258 4.1258 4.1634 4.1634 4.2410 4.2410 4.3682 4.3682 4.4357 4.4357 4.5448 4.5448 4.6802 4.6802 4.7262 4.7262 7.1109 7.1109 7.1984 7.1984 7.3761 7.3761 7.4804 7.4804 7.5494 7.5494 7.5794 7.5794 7.7765 7.7765 8.0705 8.0705 8.0938 8.0938 8.2207 8.2207 8.3121 8.3121 8.4254 8.4254 8.4845 8.4845 8.6310 8.6310 8.7660 8.7660 8.9617 8.9617 9.0307 9.0307 9.1984 9.1984 9.2925 9.2925 9.3449 9.3452 9.3855 9.3856 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 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 0.3333-0.0000 ( 23935 PWs) bands (ev): -9.1666 -9.1666 -9.1663 -9.1663 -9.1641 -9.1641 -9.1637 -9.1637 -9.1596 -9.1596 -9.1590 -9.1590 -9.1584 -9.1584 -9.1576 -9.1576 -9.1563 -9.1563 -9.1549 -9.1549 -9.1548 -9.1548 -9.1541 -9.1541 -9.1525 -9.1525 -9.1519 -9.1519 -9.1508 -9.1508 -9.1506 -9.1506 -8.3291 -8.3291 -8.3250 -8.3250 -8.3246 -8.3246 -8.3216 -8.3216 -8.3208 -8.3208 -8.3192 -8.3192 -8.3181 -8.3181 -8.3157 -8.3157 -8.3071 -8.3071 -8.3064 -8.3064 -8.3036 -8.3036 -8.3021 -8.3021 -8.2999 -8.2999 -8.2986 -8.2986 -8.2978 -8.2978 -8.2962 -8.2962 -8.2920 -8.2920 -8.2909 -8.2909 -8.2884 -8.2884 -8.2869 -8.2869 -8.2845 -8.2845 -8.2837 -8.2837 -8.2833 -8.2833 -8.2819 -8.2819 -7.3794 -7.3794 -7.3052 -7.3052 -6.9779 -6.9779 -6.9735 -6.9735 -6.9465 -6.9465 -6.9185 -6.9185 -6.9177 -6.9177 -6.8313 -6.8313 -6.8223 -6.8223 -6.7885 -6.7885 -6.7340 -6.7340 -6.7300 -6.7300 -3.4880 -3.4880 -3.4843 -3.4843 -3.4462 -3.4462 -3.4458 -3.4458 -2.8495 -2.8495 -2.8446 -2.8446 -2.7908 -2.7908 -2.7896 -2.7896 -2.7600 -2.7600 -2.7595 -2.7595 0.0658 0.0658 0.1313 0.1313 0.2062 0.2062 0.2888 0.2888 0.5607 0.5607 0.5696 0.5696 0.8785 0.8785 1.0265 1.0265 1.2659 1.2659 1.2996 1.2996 1.5658 1.5658 1.7561 1.7561 2.0824 2.0824 2.1838 2.1838 2.3151 2.3151 2.4390 2.4390 2.4800 2.4800 2.5713 2.5713 2.5899 2.5899 2.6837 2.6837 2.7656 2.7656 2.8750 2.8750 3.0148 3.0148 3.0200 3.0200 3.0831 3.0831 3.1522 3.1522 3.2847 3.2847 3.2963 3.2963 3.4158 3.4158 3.4787 3.4787 3.5958 3.5958 3.6370 3.6370 3.7685 3.7685 3.8579 3.8579 3.8982 3.8982 3.9607 3.9607 4.1021 4.1021 4.1691 4.1691 4.2010 4.2010 4.2183 4.2183 4.2545 4.2545 4.5050 4.5050 4.5994 4.5994 4.6947 4.6947 6.9980 6.9980 7.2103 7.2103 7.2391 7.2391 7.3607 7.3607 7.5413 7.5413 7.6918 7.6918 7.7565 7.7565 7.9739 7.9739 8.0719 8.0719 8.1572 8.1572 8.3524 8.3524 8.3676 8.3676 8.6290 8.6290 8.7944 8.7944 8.8523 8.8523 8.8981 8.8981 9.0781 9.0781 9.1954 9.1954 9.2774 9.2774 9.3944 9.3944 9.5589 9.5590 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 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 0.3333 0.3096 ( 23949 PWs) bands (ev): -9.1662 -9.1662 -9.1658 -9.1658 -9.1646 -9.1646 -9.1642 -9.1642 -9.1596 -9.1596 -9.1589 -9.1589 -9.1579 -9.1579 -9.1573 -9.1573 -9.1562 -9.1562 -9.1555 -9.1555 -9.1547 -9.1547 -9.1541 -9.1541 -9.1525 -9.1525 -9.1518 -9.1518 -9.1509 -9.1509 -9.1508 -9.1508 -8.3276 -8.3276 -8.3246 -8.3246 -8.3238 -8.3238 -8.3210 -8.3210 -8.3201 -8.3201 -8.3195 -8.3195 -8.3186 -8.3186 -8.3163 -8.3163 -8.3061 -8.3061 -8.3058 -8.3058 -8.3037 -8.3037 -8.3014 -8.3014 -8.3003 -8.3003 -8.3000 -8.3000 -8.2972 -8.2972 -8.2963 -8.2963 -8.2925 -8.2925 -8.2904 -8.2904 -8.2903 -8.2903 -8.2884 -8.2884 -8.2852 -8.2852 -8.2845 -8.2845 -8.2832 -8.2832 -8.2820 -8.2820 -7.3128 -7.3128 -7.2494 -7.2494 -7.1192 -7.1192 -7.0747 -7.0747 -6.9185 -6.9185 -6.8933 -6.8933 -6.8681 -6.8681 -6.8577 -6.8577 -6.8026 -6.8026 -6.7953 -6.7953 -6.7254 -6.7254 -6.7210 -6.7210 -3.4794 -3.4794 -3.4775 -3.4775 -3.4468 -3.4468 -3.4460 -3.4460 -2.8362 -2.8362 -2.8333 -2.8333 -2.7910 -2.7910 -2.7899 -2.7899 -2.7602 -2.7602 -2.7600 -2.7600 0.1620 0.1620 0.2139 0.2139 0.2552 0.2552 0.2853 0.2853 0.6561 0.6561 0.6794 0.6794 0.8900 0.8900 0.9670 0.9670 1.1847 1.1847 1.2409 1.2409 1.5288 1.5288 1.7068 1.7068 1.8157 1.8157 2.0812 2.0812 2.1404 2.1404 2.2581 2.2581 2.3414 2.3414 2.4289 2.4289 2.5213 2.5213 2.5880 2.5880 2.7989 2.7989 2.8563 2.8563 2.9316 2.9316 3.0156 3.0156 3.1243 3.1243 3.2329 3.2329 3.3013 3.3013 3.3953 3.3953 3.4645 3.4645 3.5725 3.5725 3.6384 3.6384 3.7470 3.7470 3.8061 3.8061 3.9193 3.9193 3.9862 3.9862 4.0302 4.0302 4.0676 4.0676 4.2526 4.2526 4.3111 4.3111 4.3722 4.3722 4.4218 4.4218 4.5392 4.5392 4.6223 4.6223 4.7020 4.7020 7.0822 7.0822 7.1868 7.1868 7.2857 7.2857 7.3438 7.3438 7.5225 7.5225 7.5638 7.5638 7.6251 7.6251 7.9160 7.9160 8.1229 8.1229 8.2896 8.2896 8.4296 8.4296 8.5733 8.5733 8.6914 8.6914 8.7423 8.7423 9.0145 9.0145 9.0790 9.0790 9.1012 9.1012 9.2433 9.2433 9.2902 9.2902 9.3090 9.3090 9.4774 9.4775 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 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 6.0646 ev ! total energy = -1723.50627741 Ry Harris-Foulkes estimate = -1723.50627742 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -576.38815878 Ry hartree contribution = 419.62949647 Ry xc contribution = -603.90560064 Ry ewald contribution = -962.84201446 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CdxIn2I3x2.save init_run : 18.26s CPU 14.51s WALL ( 1 calls) electrons : 452.28s CPU 340.89s WALL ( 1 calls) Called by init_run: wfcinit : 9.40s CPU 7.48s WALL ( 1 calls) potinit : 1.29s CPU 1.15s WALL ( 1 calls) Called by electrons: c_bands : 253.41s CPU 223.39s WALL ( 10 calls) sum_band : 161.30s CPU 90.53s WALL ( 10 calls) v_of_rho : 2.10s CPU 1.13s WALL ( 10 calls) v_h : 0.18s CPU 0.09s WALL ( 10 calls) v_xc : 1.92s CPU 1.03s WALL ( 10 calls) newd : 37.58s CPU 27.14s WALL ( 10 calls) mix_rho : 0.66s CPU 0.52s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.34s CPU 0.70s WALL ( 126 calls) cegterg : 235.41s CPU 214.08s WALL ( 60 calls) Called by sum_band: sum_band:bec : 5.92s CPU 3.00s WALL ( 60 calls) addusdens : 41.37s CPU 28.29s WALL ( 10 calls) Called by *egterg: h_psi : 151.60s CPU 129.55s WALL ( 294 calls) s_psi : 18.40s CPU 18.34s WALL ( 294 calls) g_psi : 0.26s CPU 0.32s WALL ( 228 calls) cdiaghg : 40.33s CPU 41.01s WALL ( 282 calls) cegterg:over : 11.30s CPU 11.24s WALL ( 228 calls) cegterg:upda : 9.20s CPU 9.42s WALL ( 228 calls) cegterg:last : 3.95s CPU 3.97s WALL ( 60 calls) cdiaghg:chol : 2.78s CPU 2.86s WALL ( 282 calls) cdiaghg:inve : 2.03s CPU 2.14s WALL ( 282 calls) cdiaghg:para : 4.16s CPU 4.16s WALL ( 564 calls) Called by h_psi: h_psi:vloc : 119.18s CPU 97.30s WALL ( 294 calls) h_psi:vnl : 31.38s CPU 31.48s WALL ( 294 calls) add_vuspsi : 16.14s CPU 16.28s WALL ( 294 calls) General routines calbec : 31.48s CPU 23.46s WALL ( 354 calls) fft : 6.41s CPU 3.94s WALL ( 304 calls) ffts : 0.39s CPU 0.21s WALL ( 80 calls) fftw : 106.86s CPU 71.62s WALL ( 195684 calls) interpolate : 1.72s CPU 0.93s WALL ( 80 calls) Parallel routines fft_scatter : 42.67s CPU 32.95s WALL ( 196068 calls) PWSCF : 7m58.83s CPU 6m 6.78s WALL This run was terminated on: 19:26:35 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=