Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:57:39 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 48 13 3022 1748 249 Max 71 49 14 3024 1771 254 Sum 5041 3505 955 217661 126643 18119 bravais-lattice index = 14 lattice parameter (alat) = 16.8412 a.u. unit-cell volume = 3112.2629 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 258.0000 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)= 16.841238 celldm(2)= 1.000000 celldm(3)= 0.752356 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 0.752356 ) 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 1.329157 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Tl 13.00 204.38330 Tl( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3761782 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3761782 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3761782 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3761782 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3761782 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3761782 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3761782 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3761782 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3761782 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3761782 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3761782 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3761782 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.4430524), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4430524), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4430524), wk = 0.1481481 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 = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 217661 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 126643 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 452, 226) NL pseudopotentials 1.88 Mb ( 226, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3024) G-vector shells 0.01 Mb ( 1503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.23 Mb ( 452, 904) Each subspace H/S matrix 0.34 Mb ( 150, 150) Each matrix 3.75 Mb ( 544, 2, 226) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 187.94741, renormalised to 188.00000 Starting wfc are 368 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 70.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.7 secs total energy = -1534.21179380 Ry Harris-Foulkes estimate = -1534.49282407 Ry estimated scf accuracy < 0.45672723 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 5.0 total cpu time spent up to now is 42.1 secs total energy = -1533.88073610 Ry Harris-Foulkes estimate = -1534.78137993 Ry estimated scf accuracy < 3.26028336 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 5.5 total cpu time spent up to now is 56.8 secs total energy = -1534.17381390 Ry Harris-Foulkes estimate = -1534.49575976 Ry estimated scf accuracy < 5.88503641 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 3.0 total cpu time spent up to now is 66.8 secs total energy = -1534.08343406 Ry Harris-Foulkes estimate = -1534.61354463 Ry estimated scf accuracy < 22.92922990 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 3.0 total cpu time spent up to now is 76.9 secs total energy = -1534.38838663 Ry Harris-Foulkes estimate = -1534.39901460 Ry estimated scf accuracy < 0.04991085 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 7.0 total cpu time spent up to now is 90.4 secs total energy = -1534.39298041 Ry Harris-Foulkes estimate = -1534.39417671 Ry estimated scf accuracy < 0.00834659 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-06, avg # of iterations = 4.5 total cpu time spent up to now is 100.7 secs total energy = -1534.39350127 Ry Harris-Foulkes estimate = -1534.39359927 Ry estimated scf accuracy < 0.00095634 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 6.3 total cpu time spent up to now is 113.1 secs total energy = -1534.39358048 Ry Harris-Foulkes estimate = -1534.39360650 Ry estimated scf accuracy < 0.00088851 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 121.6 secs total energy = -1534.39359278 Ry Harris-Foulkes estimate = -1534.39359442 Ry estimated scf accuracy < 0.00003494 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.5 total cpu time spent up to now is 131.6 secs total energy = -1534.39359534 Ry Harris-Foulkes estimate = -1534.39359540 Ry estimated scf accuracy < 0.00000054 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 5.0 total cpu time spent up to now is 144.3 secs total energy = -1534.39359557 Ry Harris-Foulkes estimate = -1534.39359558 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-11, avg # of iterations = 2.2 total cpu time spent up to now is 152.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15909 PWs) bands (ev): -32.0902 -32.0902 -32.0795 -32.0795 -32.0787 -32.0787 -32.0787 -32.0787 -32.0738 -32.0738 -32.0738 -32.0738 -31.9149 -31.9149 -31.9145 -31.9145 -31.8664 -31.8664 -31.8663 -31.8663 -13.0761 -13.0761 -13.0735 -13.0735 -13.0595 -13.0595 -13.0554 -13.0554 -13.0529 -13.0529 -13.0224 -13.0224 -12.9751 -12.9751 -12.9737 -12.9737 -12.8608 -12.8608 -12.8364 -12.8364 -11.6786 -11.6786 -11.6708 -11.6708 -11.6652 -11.6652 -11.6489 -11.6489 -11.6471 -11.6471 -11.6351 -11.6351 -11.6322 -11.6322 -11.6260 -11.6260 -11.6146 -11.6146 -11.6023 -11.6023 -11.5919 -11.5919 -11.5755 -11.5755 -11.5542 -11.5542 -11.5521 -11.5521 -11.4896 -11.4896 -11.4553 -11.4553 -11.4329 -11.4329 -11.4278 -11.4278 -11.2550 -11.2550 -11.2523 -11.2523 -1.4285 -1.4285 -1.4160 -1.4160 -1.4115 -1.4115 -1.4071 -1.4071 -1.3911 -1.3911 -1.3893 -1.3893 -1.3869 -1.3869 -1.3786 -1.3786 -1.3782 -1.3782 -1.3628 -1.3628 -1.3555 -1.3555 -1.3544 -1.3544 0.6858 0.6858 0.6899 0.6899 0.7104 0.7104 0.7173 0.7173 0.7194 0.7194 0.7298 0.7298 0.7312 0.7312 0.7452 0.7452 0.7590 0.7590 0.7635 0.7635 0.7774 0.7774 0.7813 0.7813 0.7865 0.7865 0.7881 0.7881 0.7884 0.7884 0.8139 0.8139 0.8270 0.8270 0.8419 0.8419 2.9360 2.9360 4.2849 4.2849 4.2929 4.2929 4.9107 4.9107 4.9150 4.9150 4.9754 4.9754 7.5305 7.5305 8.2027 8.2027 8.4139 8.4139 8.7008 8.7008 8.7348 8.7348 8.8310 8.8310 9.3532 9.3532 9.4637 9.4637 9.6765 9.6765 9.9890 9.9890 10.2671 10.2671 10.3956 10.3956 10.4005 10.4005 10.5025 10.5025 10.5768 10.5768 10.6674 10.6674 10.6892 10.6892 10.8058 10.8058 10.9924 10.9924 11.0128 11.0128 11.0554 11.0554 11.0803 11.0803 11.1135 11.1135 11.5167 11.5167 11.5625 11.5625 11.5837 11.5837 11.6744 11.6744 12.2289 12.2289 12.2592 12.2592 12.4288 12.4288 12.5522 12.5522 12.7739 12.7739 12.7892 12.7892 12.8152 12.8152 12.8270 12.8270 13.5912 13.5912 13.6469 13.6469 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 0.9999 0.9999 0.9997 0.9997 0.3841 0.3841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4431 ( 15825 PWs) bands (ev): -32.0875 -32.0875 -32.0821 -32.0821 -32.0775 -32.0775 -32.0775 -32.0775 -32.0751 -32.0751 -32.0750 -32.0750 -31.9028 -31.9028 -31.9025 -31.9025 -31.8785 -31.8785 -31.8785 -31.8785 -13.0725 -13.0725 -13.0684 -13.0684 -13.0642 -13.0642 -13.0581 -13.0581 -13.0484 -13.0484 -13.0312 -13.0312 -12.9364 -12.9364 -12.9304 -12.9304 -12.8804 -12.8804 -12.8621 -12.8621 -11.6791 -11.6791 -11.6728 -11.6728 -11.6607 -11.6607 -11.6479 -11.6479 -11.6435 -11.6435 -11.6430 -11.6430 -11.6089 -11.6089 -11.5985 -11.5985 -11.5920 -11.5920 -11.5793 -11.5793 -11.5761 -11.5761 -11.5718 -11.5718 -11.5360 -11.5360 -11.5236 -11.5236 -11.4773 -11.4773 -11.4531 -11.4531 -11.4471 -11.4471 -11.4398 -11.4398 -11.3576 -11.3576 -11.3565 -11.3565 -1.4262 -1.4262 -1.4168 -1.4168 -1.4100 -1.4100 -1.3977 -1.3977 -1.3975 -1.3975 -1.3901 -1.3901 -1.3879 -1.3879 -1.3749 -1.3749 -1.3686 -1.3686 -1.3686 -1.3686 -1.3667 -1.3667 -1.3578 -1.3578 0.6914 0.6914 0.6931 0.6931 0.7030 0.7030 0.7100 0.7100 0.7248 0.7248 0.7340 0.7340 0.7358 0.7358 0.7384 0.7384 0.7428 0.7428 0.7525 0.7525 0.7631 0.7631 0.7698 0.7698 0.7890 0.7890 0.8025 0.8025 0.8204 0.8204 0.8228 0.8228 0.8272 0.8272 0.8386 0.8386 3.3239 3.3239 4.2874 4.2874 4.4700 4.4700 4.4743 4.4743 4.8081 4.8081 4.8108 4.8108 8.0552 8.0552 8.1672 8.1672 8.3425 8.3425 8.5931 8.5931 8.9032 8.9032 9.0305 9.0305 9.1203 9.1203 9.3936 9.3936 9.9798 9.9798 10.0288 10.0288 10.0974 10.0974 10.1419 10.1419 10.2047 10.2047 10.2574 10.2574 10.5077 10.5077 10.5367 10.5367 10.6189 10.6189 10.7849 10.7849 10.8566 10.8566 11.0654 11.0654 11.1085 11.1085 11.1628 11.1628 11.3897 11.3897 11.4131 11.4131 11.8912 11.8912 11.8955 11.8955 11.9182 11.9182 12.0713 12.0713 12.3004 12.3004 12.3247 12.3247 12.4944 12.4944 12.5156 12.5156 13.3671 13.3671 13.3684 13.3684 13.5397 13.5397 13.6848 13.6848 13.7197 13.7197 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 0.7445 0.7445 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15889 PWs) bands (ev): -32.0896 -32.0896 -32.0794 -32.0794 -32.0792 -32.0792 -32.0788 -32.0788 -32.0740 -32.0740 -32.0739 -32.0739 -31.9148 -31.9148 -31.9145 -31.9145 -31.8663 -31.8663 -31.8663 -31.8663 -13.0770 -13.0770 -13.0743 -13.0743 -13.0595 -13.0595 -13.0576 -13.0576 -13.0543 -13.0543 -13.0150 -13.0150 -12.9748 -12.9748 -12.9740 -12.9740 -12.8565 -12.8565 -12.8426 -12.8426 -11.6836 -11.6836 -11.6730 -11.6730 -11.6664 -11.6664 -11.6586 -11.6586 -11.6444 -11.6444 -11.6382 -11.6382 -11.6306 -11.6306 -11.6251 -11.6251 -11.6070 -11.6070 -11.5963 -11.5963 -11.5808 -11.5808 -11.5642 -11.5642 -11.5591 -11.5591 -11.5537 -11.5537 -11.4840 -11.4840 -11.4718 -11.4718 -11.4331 -11.4331 -11.4302 -11.4302 -11.2545 -11.2545 -11.2534 -11.2534 -1.4209 -1.4209 -1.4156 -1.4156 -1.4101 -1.4101 -1.4049 -1.4049 -1.3987 -1.3987 -1.3888 -1.3888 -1.3849 -1.3849 -1.3821 -1.3821 -1.3813 -1.3813 -1.3644 -1.3644 -1.3568 -1.3568 -1.3508 -1.3508 0.6944 0.6944 0.6970 0.6970 0.7070 0.7070 0.7108 0.7108 0.7275 0.7275 0.7340 0.7340 0.7409 0.7409 0.7536 0.7536 0.7571 0.7571 0.7620 0.7620 0.7663 0.7663 0.7690 0.7690 0.7751 0.7751 0.7819 0.7819 0.7882 0.7882 0.8227 0.8227 0.8320 0.8320 0.8371 0.8371 3.2123 3.2123 3.9269 3.9269 4.1746 4.1746 4.7825 4.7825 4.9115 4.9115 5.1183 5.1183 7.7209 7.7209 8.2481 8.2481 8.3313 8.3313 8.7254 8.7254 8.9547 8.9547 9.2074 9.2074 9.3982 9.3982 9.5358 9.5358 9.6711 9.6711 9.8144 9.8144 9.8791 9.8791 10.1799 10.1799 10.3515 10.3515 10.4157 10.4157 10.4840 10.4840 10.5187 10.5187 10.6210 10.6210 10.7928 10.7928 10.8717 10.8717 11.0462 11.0462 11.1023 11.1023 11.3922 11.3922 11.3991 11.3991 11.4302 11.4302 11.5003 11.5003 11.8904 11.8904 11.9682 11.9682 12.2104 12.2104 12.2147 12.2147 12.4239 12.4239 12.5060 12.5060 12.7406 12.7406 12.7996 12.7996 13.0258 13.0258 13.2121 13.2121 13.2946 13.2946 13.5313 13.5314 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 0.6193 0.6193 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4431 ( 15868 PWs) bands (ev): -32.0870 -32.0870 -32.0819 -32.0819 -32.0779 -32.0779 -32.0775 -32.0775 -32.0752 -32.0752 -32.0752 -32.0752 -31.9028 -31.9028 -31.9026 -31.9026 -31.8785 -31.8785 -31.8785 -31.8785 -13.0720 -13.0720 -13.0710 -13.0710 -13.0637 -13.0637 -13.0603 -13.0603 -13.0473 -13.0473 -13.0257 -13.0257 -12.9355 -12.9355 -12.9322 -12.9322 -12.8772 -12.8772 -12.8669 -12.8669 -11.6818 -11.6818 -11.6760 -11.6760 -11.6601 -11.6601 -11.6454 -11.6454 -11.6372 -11.6372 -11.6266 -11.6266 -11.6142 -11.6142 -11.6099 -11.6099 -11.5902 -11.5902 -11.5849 -11.5849 -11.5803 -11.5803 -11.5736 -11.5736 -11.5300 -11.5300 -11.5190 -11.5190 -11.4727 -11.4727 -11.4627 -11.4627 -11.4469 -11.4469 -11.4411 -11.4411 -11.3571 -11.3571 -11.3556 -11.3556 -1.4192 -1.4192 -1.4163 -1.4163 -1.4089 -1.4089 -1.4060 -1.4060 -1.3946 -1.3946 -1.3933 -1.3933 -1.3859 -1.3859 -1.3767 -1.3767 -1.3716 -1.3716 -1.3687 -1.3687 -1.3633 -1.3633 -1.3585 -1.3585 0.6967 0.6967 0.6998 0.6998 0.7064 0.7064 0.7132 0.7132 0.7171 0.7171 0.7256 0.7256 0.7319 0.7319 0.7382 0.7382 0.7462 0.7462 0.7539 0.7539 0.7610 0.7610 0.7663 0.7663 0.7967 0.7967 0.8039 0.8039 0.8156 0.8156 0.8232 0.8232 0.8285 0.8285 0.8359 0.8359 3.5775 3.5775 4.1882 4.1882 4.3103 4.3103 4.5218 4.5218 4.7020 4.7020 4.7381 4.7381 7.8650 7.8650 8.1473 8.1473 8.2337 8.2337 8.5237 8.5237 8.8605 8.8605 9.3246 9.3246 9.4553 9.4553 9.6290 9.6290 9.7716 9.7716 9.9639 9.9639 10.1049 10.1049 10.1682 10.1682 10.2703 10.2703 10.3937 10.3937 10.5037 10.5037 10.6194 10.6194 10.6979 10.6979 10.7316 10.7316 10.8066 10.8066 10.8571 10.8571 11.2161 11.2161 11.4143 11.4143 11.5447 11.5447 11.6959 11.6959 11.9801 11.9801 12.0193 12.0193 12.0776 12.0776 12.1288 12.1288 12.2121 12.2121 12.4316 12.4316 12.5404 12.5404 12.7226 12.7226 12.8939 12.8939 13.0666 13.0666 13.1930 13.1930 13.3984 13.3984 13.5025 13.5025 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 0.9994 0.9994 0.9932 0.9932 0.3715 0.3715 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15882 PWs) bands (ev): -32.0892 -32.0892 -32.0794 -32.0794 -32.0791 -32.0791 -32.0791 -32.0791 -32.0740 -32.0740 -32.0740 -32.0740 -31.9147 -31.9147 -31.9147 -31.9147 -31.8663 -31.8663 -31.8663 -31.8663 -13.0763 -13.0763 -13.0758 -13.0758 -13.0589 -13.0589 -13.0574 -13.0574 -13.0568 -13.0568 -13.0114 -13.0114 -12.9745 -12.9744 -12.9744 -12.9744 -12.8503 -12.8503 -12.8498 -12.8498 -11.6842 -11.6842 -11.6729 -11.6729 -11.6682 -11.6682 -11.6614 -11.6614 -11.6509 -11.6509 -11.6355 -11.6355 -11.6318 -11.6318 -11.6257 -11.6257 -11.5978 -11.5978 -11.5938 -11.5938 -11.5689 -11.5689 -11.5658 -11.5658 -11.5630 -11.5630 -11.5518 -11.5518 -11.4849 -11.4849 -11.4786 -11.4786 -11.4324 -11.4324 -11.4324 -11.4324 -11.2544 -11.2544 -11.2537 -11.2537 -1.4262 -1.4262 -1.4129 -1.4129 -1.4032 -1.4032 -1.3990 -1.3990 -1.3985 -1.3985 -1.3893 -1.3893 -1.3863 -1.3863 -1.3855 -1.3855 -1.3842 -1.3842 -1.3661 -1.3661 -1.3580 -1.3580 -1.3497 -1.3497 0.6889 0.6889 0.6913 0.6913 0.7200 0.7200 0.7250 0.7250 0.7314 0.7314 0.7363 0.7363 0.7432 0.7432 0.7492 0.7492 0.7500 0.7500 0.7622 0.7622 0.7650 0.7650 0.7708 0.7708 0.7712 0.7712 0.7774 0.7774 0.7824 0.7824 0.8234 0.8234 0.8329 0.8329 0.8363 0.8363 3.6042 3.6042 3.6075 3.6075 4.0109 4.0109 4.6167 4.6167 5.0935 5.0935 5.0960 5.0960 8.0650 8.0650 8.3831 8.3831 8.3971 8.3971 8.5980 8.5980 8.6091 8.6091 9.2143 9.2143 9.3881 9.3881 9.4521 9.4521 9.5707 9.5707 9.7889 9.7889 10.0971 10.0971 10.1086 10.1086 10.3157 10.3157 10.4442 10.4442 10.4676 10.4676 10.5792 10.5792 10.7377 10.7377 10.8098 10.8098 10.8638 10.8638 11.0366 11.0366 11.1143 11.1143 11.1971 11.1971 11.4431 11.4431 11.5870 11.5870 11.6336 11.6336 11.8916 11.8916 12.0773 12.0773 12.1408 12.1408 12.1667 12.1667 12.5716 12.5716 12.5874 12.5874 12.6882 12.6882 12.7963 12.7963 12.8250 12.8250 13.2394 13.2394 13.2443 13.2443 13.7656 13.7656 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 0.9894 0.9894 0.3180 0.3180 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4431 ( 15855 PWs) bands (ev): -32.0868 -32.0868 -32.0818 -32.0818 -32.0778 -32.0778 -32.0778 -32.0778 -32.0752 -32.0752 -32.0752 -32.0752 -31.9027 -31.9027 -31.9027 -31.9027 -31.8785 -31.8785 -31.8785 -31.8785 -13.0721 -13.0721 -13.0718 -13.0718 -13.0625 -13.0625 -13.0622 -13.0622 -13.0468 -13.0468 -13.0230 -13.0230 -12.9341 -12.9341 -12.9340 -12.9340 -12.8727 -12.8727 -12.8723 -12.8723 -11.6821 -11.6821 -11.6790 -11.6790 -11.6571 -11.6571 -11.6465 -11.6465 -11.6289 -11.6289 -11.6200 -11.6200 -11.6193 -11.6193 -11.6122 -11.6122 -11.5925 -11.5925 -11.5905 -11.5905 -11.5805 -11.5805 -11.5736 -11.5736 -11.5302 -11.5302 -11.5139 -11.5139 -11.4736 -11.4736 -11.4644 -11.4644 -11.4476 -11.4476 -11.4418 -11.4418 -11.3567 -11.3567 -11.3554 -11.3554 -1.4199 -1.4199 -1.4111 -1.4111 -1.4080 -1.4080 -1.4069 -1.4069 -1.4000 -1.4000 -1.3924 -1.3924 -1.3811 -1.3811 -1.3786 -1.3786 -1.3729 -1.3729 -1.3698 -1.3698 -1.3657 -1.3657 -1.3565 -1.3564 0.6935 0.6935 0.7028 0.7028 0.7112 0.7112 0.7134 0.7134 0.7174 0.7174 0.7257 0.7257 0.7261 0.7261 0.7468 0.7468 0.7477 0.7477 0.7483 0.7483 0.7598 0.7598 0.7644 0.7644 0.8019 0.8019 0.8050 0.8050 0.8120 0.8120 0.8228 0.8228 0.8269 0.8269 0.8348 0.8348 3.9308 3.9308 3.9337 3.9337 4.2039 4.2039 4.5331 4.5331 4.6776 4.6776 4.6788 4.6788 7.9098 7.9098 8.2873 8.2873 8.3391 8.3391 8.5132 8.5132 8.5693 8.5693 8.7126 8.7126 9.8380 9.8380 9.8863 9.8863 9.8968 9.8968 10.0588 10.0588 10.0591 10.0591 10.2321 10.2321 10.3270 10.3270 10.3970 10.3970 10.4738 10.4738 10.5736 10.5736 10.6972 10.6972 10.7339 10.7339 10.8385 10.8385 11.0567 11.0567 11.3810 11.3810 11.3917 11.3917 11.6493 11.6493 11.8492 11.8492 11.8547 11.8547 11.9935 11.9935 12.1232 12.1232 12.1287 12.1287 12.1655 12.1655 12.3468 12.3468 12.3920 12.3920 12.7339 12.7339 13.1226 13.1226 13.1943 13.1943 13.1966 13.1967 13.2979 13.2980 13.3268 13.3268 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 0.9995 0.9995 0.9920 0.9920 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7994 ev ! total energy = -1534.39359558 Ry Harris-Foulkes estimate = -1534.39359558 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.35277997 Ry hartree contribution = 273.53047940 Ry xc contribution = -372.32077845 Ry ewald contribution = -1082.24918307 Ry smearing contrib. (-TS) = -0.00133348 Ry convergence has been achieved in 12 iterations Writing output data file Y5Tl3.save init_run : 5.48s CPU 5.61s WALL ( 1 calls) electrons : 143.41s CPU 144.43s WALL ( 1 calls) Called by init_run: wfcinit : 4.94s CPU 5.00s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 124.18s CPU 125.02s WALL ( 13 calls) sum_band : 16.40s CPU 16.53s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 2.72s CPU 2.75s WALL ( 13 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 162 calls) cegterg : 121.18s CPU 121.98s WALL ( 78 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.73s WALL ( 78 calls) addusdens : 1.16s CPU 1.15s WALL ( 13 calls) Called by *egterg: h_psi : 64.57s CPU 65.23s WALL ( 396 calls) s_psi : 10.51s CPU 10.53s WALL ( 396 calls) g_psi : 0.08s CPU 0.07s WALL ( 312 calls) cdiaghg : 37.74s CPU 37.83s WALL ( 384 calls) cegterg:over : 4.88s CPU 4.89s WALL ( 312 calls) cegterg:upda : 3.25s CPU 3.29s WALL ( 312 calls) cegterg:last : 1.46s CPU 1.45s WALL ( 78 calls) cdiaghg:chol : 1.58s CPU 1.61s WALL ( 384 calls) cdiaghg:inve : 1.38s CPU 1.34s WALL ( 384 calls) cdiaghg:para : 2.80s CPU 2.86s WALL ( 768 calls) Called by h_psi: h_psi:vloc : 50.71s CPU 51.37s WALL ( 396 calls) h_psi:vnl : 13.68s CPU 13.68s WALL ( 396 calls) add_vuspsi : 7.10s CPU 7.12s WALL ( 396 calls) General routines calbec : 9.14s CPU 9.09s WALL ( 474 calls) fft : 0.32s CPU 0.34s WALL ( 397 calls) ffts : 0.05s CPU 0.07s WALL ( 104 calls) fftw : 59.14s CPU 59.93s WALL ( 213044 calls) interpolate : 0.14s CPU 0.16s WALL ( 104 calls) Parallel routines fft_scatter : 41.69s CPU 42.26s WALL ( 213545 calls) PWSCF : 2m36.45s CPU 2m39.12s WALL This run was terminated on: 10: 0:19 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=