Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 7: 4 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 36 processors 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 15 3126 3126 453 Max 55 55 16 3137 3137 459 Sum 1957 1957 547 112645 112645 16395 bravais-lattice index = 14 lattice parameter (alat) = 9.4449 a.u. unit-cell volume = 1166.0128 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.444850 celldm(2)= 1.000000 celldm(3)= 1.598039 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 1.598039 ) 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 0.625767 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) ( 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 ) ( -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2085890), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2085890), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2085890), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2085890), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2085890), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2085890), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2085890), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 112645 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 794, 100) NL pseudopotentials 1.95 Mb ( 397, 322) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3128) G-vector shells 0.01 Mb ( 1421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.85 Mb ( 794, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.98 Mb ( 322, 2, 100) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 83.88064, renormalised to 84.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 58.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 18.9 secs total energy = -552.41451928 Ry Harris-Foulkes estimate = -553.84588112 Ry estimated scf accuracy < 1.75215277 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 5.1 total cpu time spent up to now is 32.2 secs total energy = -550.00323021 Ry Harris-Foulkes estimate = -562.06410857 Ry estimated scf accuracy < 80.54917241 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 5.9 total cpu time spent up to now is 45.3 secs total energy = -553.46053242 Ry Harris-Foulkes estimate = -553.72485271 Ry estimated scf accuracy < 0.70666785 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 3.6 total cpu time spent up to now is 53.9 secs total energy = -553.55749858 Ry Harris-Foulkes estimate = -553.69173027 Ry estimated scf accuracy < 0.63973211 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 60.5 secs total energy = -553.61363506 Ry Harris-Foulkes estimate = -553.63965031 Ry estimated scf accuracy < 0.07957982 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-05, avg # of iterations = 4.9 total cpu time spent up to now is 69.5 secs total energy = -553.62982438 Ry Harris-Foulkes estimate = -553.63025955 Ry estimated scf accuracy < 0.00123592 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 7.3 total cpu time spent up to now is 82.8 secs total energy = -553.63080895 Ry Harris-Foulkes estimate = -553.63101159 Ry estimated scf accuracy < 0.00062187 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 2.1 total cpu time spent up to now is 89.3 secs total energy = -553.63088717 Ry Harris-Foulkes estimate = -553.63091517 Ry estimated scf accuracy < 0.00009318 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.9 total cpu time spent up to now is 96.9 secs total energy = -553.63090204 Ry Harris-Foulkes estimate = -553.63090464 Ry estimated scf accuracy < 0.00001465 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 3.3 total cpu time spent up to now is 104.4 secs total energy = -553.63090402 Ry Harris-Foulkes estimate = -553.63090450 Ry estimated scf accuracy < 0.00000171 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 4.4 total cpu time spent up to now is 113.3 secs total energy = -553.63090446 Ry Harris-Foulkes estimate = -553.63090453 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 4.2 total cpu time spent up to now is 122.1 secs total energy = -553.63090447 Ry Harris-Foulkes estimate = -553.63090455 Ry estimated scf accuracy < 0.00000097 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 3.1 total cpu time spent up to now is 128.8 secs total energy = -553.63090451 Ry Harris-Foulkes estimate = -553.63090451 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 4.1 total cpu time spent up to now is 137.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14125 PWs) bands (ev): -45.4395 -45.4395 -22.1132 -22.1132 -21.4712 -21.4712 -21.4427 -21.4427 -0.7632 -0.7632 0.9058 0.9058 2.6110 2.6110 4.0244 4.0244 4.7128 4.7128 5.4122 5.4122 6.4826 6.4826 7.0193 7.0193 7.0965 7.0965 7.8713 7.8713 7.9742 7.9742 8.0349 8.0349 8.0369 8.0369 8.8083 8.8083 8.9177 8.9177 9.1938 9.1938 9.2701 9.2701 9.3542 9.3542 9.3634 9.3634 9.5679 9.5679 9.5992 9.5992 9.7640 9.7640 9.7716 9.7716 9.8259 9.8259 9.8415 9.8415 10.0064 10.0064 10.0650 10.0650 10.3016 10.3016 10.3153 10.3153 11.3979 11.3979 11.4026 11.4026 11.8211 11.8211 11.8650 11.8650 11.8771 11.8771 11.9175 11.9175 11.9460 11.9460 11.9788 11.9788 12.0170 12.0170 12.0193 12.0193 12.0348 12.0348 12.0731 12.0731 12.2723 12.2723 13.1392 13.1392 13.1997 13.1997 13.2070 13.2070 13.4548 13.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9969 0.9969 0.9505 0.9505 0.9421 0.9421 0.8384 0.8384 0.2378 0.2378 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 0.2086 ( 14113 PWs) bands (ev): -45.4395 -45.4395 -22.1133 -22.1133 -21.4712 -21.4712 -21.4427 -21.4427 -0.5964 -0.5964 0.4281 0.4281 3.1365 3.1365 4.0946 4.0946 4.8472 4.8472 5.1848 5.1848 6.3156 6.3156 7.2480 7.2480 7.3255 7.3255 7.3671 7.3671 7.9696 7.9696 8.0330 8.0330 8.1334 8.1334 8.2176 8.2176 8.3535 8.3535 9.3796 9.3796 9.3898 9.3898 9.4450 9.4450 9.4574 9.4574 9.6346 9.6346 9.6497 9.6497 9.6578 9.6578 9.7675 9.7675 9.7838 9.7838 10.0370 10.0370 10.0613 10.0613 10.0801 10.0801 10.2622 10.2622 10.2726 10.2726 11.7681 11.7681 11.8009 11.8009 11.8435 11.8435 11.8820 11.8820 11.9510 11.9510 11.9902 11.9902 11.9917 11.9917 12.0173 12.0173 12.0197 12.0197 12.0710 12.0710 12.0932 12.0932 12.1205 12.1205 12.2768 12.2768 13.1847 13.1847 13.2012 13.2012 13.2060 13.2060 13.2259 13.2259 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 0.9996 0.9996 0.9928 0.9928 0.9919 0.9919 0.9494 0.9494 0.9404 0.9404 0.2662 0.2662 0.0664 0.0664 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 14095 PWs) bands (ev): -45.4395 -45.4395 -22.1135 -22.1135 -21.4716 -21.4716 -21.4428 -21.4428 -0.5446 -0.5446 1.0816 1.0816 2.8075 2.8075 3.7296 3.7296 4.3621 4.3621 4.5198 4.5198 6.4217 6.4217 6.7449 6.7449 7.3117 7.3117 7.8822 7.8822 7.9132 7.9132 7.9467 7.9467 8.3847 8.3847 8.8183 8.8183 9.1554 9.1554 9.1661 9.1661 9.2720 9.2720 9.3735 9.3735 9.5271 9.5271 9.6787 9.6787 9.7121 9.7121 9.7850 9.7850 9.8357 9.8357 9.8998 9.8998 9.9578 9.9578 9.9895 9.9895 10.0261 10.0261 10.3211 10.3211 10.3371 10.3371 11.4016 11.4016 11.4247 11.4247 11.7258 11.7258 11.8304 11.8304 11.8752 11.8752 11.8928 11.8928 11.9277 11.9277 11.9597 11.9597 12.0100 12.0100 12.0503 12.0503 12.0851 12.0851 12.1929 12.1929 12.2265 12.2265 13.1010 13.1010 13.1136 13.1136 13.2116 13.2116 13.2807 13.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9699 0.9699 0.6245 0.6245 0.1145 0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2086 ( 14104 PWs) bands (ev): -45.4395 -45.4395 -22.1135 -22.1135 -21.4716 -21.4716 -21.4428 -21.4428 -0.3807 -0.3807 0.6260 0.6260 3.2671 3.2671 3.8093 3.8093 4.3944 4.3944 4.5027 4.5027 6.2697 6.2697 6.9528 6.9528 7.2466 7.2466 7.5541 7.5541 7.6162 7.6162 7.7688 7.7688 8.4491 8.4491 8.6865 8.6865 8.9949 8.9949 9.2333 9.2333 9.4370 9.4370 9.4813 9.4813 9.5832 9.5832 9.6256 9.6256 9.7355 9.7355 9.7871 9.7871 9.8121 9.8121 9.8591 9.8591 10.0011 10.0011 10.1004 10.1004 10.1333 10.1333 10.3049 10.3049 10.4190 10.4190 11.6500 11.6500 11.6994 11.6994 11.7902 11.7902 11.8329 11.8329 11.9002 11.9002 11.9382 11.9382 11.9733 11.9733 11.9927 11.9927 12.0311 12.0311 12.0543 12.0543 12.1197 12.1197 12.2683 12.2683 12.2897 12.2897 13.0566 13.0566 13.0662 13.0662 13.1305 13.1305 13.1938 13.1938 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 0.9998 0.9998 0.9979 0.9979 0.9914 0.9914 0.8718 0.8718 0.5540 0.5540 0.0101 0.0101 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 ( 14071 PWs) bands (ev): -45.4395 -45.4395 -22.1139 -22.1139 -21.4724 -21.4724 -21.4429 -21.4429 0.1005 0.1005 1.5558 1.5558 2.5577 2.5577 3.3288 3.3288 3.4787 3.4787 3.9757 3.9757 6.0273 6.0273 6.3184 6.3184 7.1509 7.1509 7.7712 7.7712 8.0783 8.0783 8.1686 8.1686 8.2712 8.2712 8.8309 8.8309 8.8436 8.8436 8.9004 8.9004 9.2158 9.2158 9.5293 9.5293 9.9062 9.9062 9.9332 9.9332 9.9561 9.9561 9.9731 9.9731 10.0512 10.0512 10.0788 10.0788 10.1299 10.1299 10.3139 10.3139 10.4756 10.4756 10.5098 10.5098 10.5665 10.5665 11.2405 11.2405 11.3832 11.3832 11.4499 11.4499 11.5235 11.5235 11.6574 11.6574 11.8258 11.8258 11.9080 11.9080 11.9736 11.9736 12.0659 12.0659 12.0845 12.0845 12.0957 12.0957 12.1366 12.1366 12.4668 12.4668 12.7366 12.7366 13.0646 13.0646 13.2197 13.2197 13.2532 13.2532 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 0.9979 0.9979 0.3450 0.3450 0.1190 0.1190 0.0557 0.0557 0.0029 0.0029 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 0.2086 ( 14100 PWs) bands (ev): -45.4395 -45.4395 -22.1139 -22.1139 -21.4724 -21.4724 -21.4429 -21.4429 0.2567 0.2567 1.1811 1.1811 2.6349 2.6349 3.2690 3.2690 3.6867 3.6867 4.0122 4.0122 6.2657 6.2657 6.4693 6.4693 7.3032 7.3032 7.3672 7.3672 7.7769 7.7769 7.9939 7.9939 8.1260 8.1260 8.5696 8.5696 9.0657 9.0657 9.2078 9.2078 9.2310 9.2310 9.6196 9.6196 9.8259 9.8259 9.9105 9.9105 9.9185 9.9185 9.9917 9.9917 10.0233 10.0233 10.0974 10.0974 10.1301 10.1301 10.2810 10.2810 10.3956 10.3956 10.5015 10.5015 10.9261 10.9261 11.3104 11.3104 11.4222 11.4222 11.4549 11.4549 11.6074 11.6074 11.9070 11.9070 11.9431 11.9431 11.9692 11.9692 11.9912 11.9912 12.0425 12.0425 12.0732 12.0732 12.0881 12.0881 12.3468 12.3468 12.3751 12.3751 12.8183 12.8183 13.0337 13.0337 13.0600 13.0600 13.2265 13.2265 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 0.9998 0.9998 0.9985 0.9985 0.9923 0.9923 0.7464 0.7464 0.2357 0.2357 0.0939 0.0939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 14086 PWs) bands (ev): -45.4395 -45.4395 -22.1141 -22.1141 -21.4728 -21.4728 -21.4430 -21.4430 1.0866 1.0866 1.1667 1.1667 2.1641 2.1641 2.8296 2.8296 3.7415 3.7415 3.8422 3.8422 5.5675 5.5675 6.1533 6.1533 7.0312 7.0312 7.7224 7.7224 7.9743 7.9743 8.3000 8.3000 8.6569 8.6569 8.6682 8.6682 8.7024 8.7024 9.0081 9.0081 9.0822 9.0822 9.1744 9.1744 9.9747 9.9747 9.9988 9.9988 10.0309 10.0309 10.1022 10.1022 10.1328 10.1328 10.4317 10.4317 10.5342 10.5342 10.5721 10.5721 10.6157 10.6157 10.6695 10.6695 10.6771 10.6771 11.0137 11.0137 11.1274 11.1274 11.2454 11.2454 11.3671 11.3671 11.7358 11.7358 11.7676 11.7676 11.9021 11.9021 11.9227 11.9227 11.9635 11.9635 12.0757 12.0757 12.1126 12.1126 12.1532 12.1532 12.4830 12.4830 12.5091 12.5091 13.1040 13.1040 13.2985 13.2985 13.5646 13.5646 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 0.9999 0.9999 0.9990 0.9990 0.2044 0.2044 0.0168 0.0168 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2086 ( 14050 PWs) bands (ev): -45.4395 -45.4395 -22.1141 -22.1141 -21.4728 -21.4728 -21.4430 -21.4430 1.2631 1.2631 1.2755 1.2755 1.8296 1.8296 2.5376 2.5376 3.8203 3.8203 3.9102 3.9102 6.2294 6.2294 6.2879 6.2879 7.2981 7.2981 7.4706 7.4706 7.6034 7.6034 7.9678 7.9678 8.2153 8.2153 8.5729 8.5729 8.7720 8.7720 9.0608 9.0608 9.1630 9.1630 9.6008 9.6008 9.8318 9.8318 9.9383 9.9383 10.1027 10.1027 10.1611 10.1611 10.1878 10.1878 10.2842 10.2842 10.3955 10.3955 10.4478 10.4478 10.5763 10.5763 10.7778 10.7778 10.9732 10.9732 11.0270 11.0270 11.1136 11.1136 11.2687 11.2687 11.5423 11.5423 11.8492 11.8492 11.9085 11.9085 11.9280 11.9280 11.9822 11.9822 12.0300 12.0300 12.0504 12.0504 12.0771 12.0771 12.4892 12.4892 12.5296 12.5296 12.5640 12.5640 13.0773 13.0773 13.2428 13.2428 13.2681 13.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9960 0.9960 0.8812 0.8812 0.6223 0.6223 0.1879 0.1879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 14125 PWs) bands (ev): -45.4395 -45.4395 -22.1138 -22.1138 -21.4722 -21.4722 -21.4429 -21.4429 -0.1125 -0.1125 1.4128 1.4128 3.1703 3.1703 3.2268 3.2268 3.4845 3.4845 3.8322 3.8322 6.2411 6.2411 6.8255 6.8255 6.9909 6.9909 7.6482 7.6482 7.9963 7.9963 8.1150 8.1150 8.6314 8.6314 8.6657 8.6657 8.8478 8.8478 9.0009 9.0009 9.2699 9.2699 9.5466 9.5466 9.6162 9.6162 9.7393 9.7393 9.8240 9.8240 9.9404 9.9404 10.0315 10.0315 10.1020 10.1020 10.1327 10.1327 10.2352 10.2352 10.3099 10.3099 10.5406 10.5406 10.5501 10.5501 11.3028 11.3028 11.3886 11.3886 11.4952 11.4952 11.6591 11.6591 11.6865 11.6865 11.8660 11.8660 11.8841 11.8841 11.9126 11.9126 11.9926 11.9926 12.0844 12.0844 12.1858 12.1858 12.1894 12.1894 12.4930 12.4930 12.9545 12.9545 13.0596 13.0596 13.0669 13.0669 13.2398 13.2398 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 0.9914 0.9914 0.1191 0.1191 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2086 ( 14097 PWs) bands (ev): -45.4395 -45.4395 -22.1138 -22.1138 -21.4722 -21.4722 -21.4429 -21.4429 0.0460 0.0460 1.0048 1.0048 3.2874 3.2874 3.4902 3.4902 3.5721 3.5721 3.7471 3.7471 6.2073 6.2073 6.8492 6.8492 7.3857 7.3857 7.4106 7.4106 7.7020 7.7020 7.7780 7.7780 8.5003 8.5003 8.7183 8.7183 9.0276 9.0276 9.1003 9.1003 9.3736 9.3736 9.5076 9.5076 9.5682 9.5682 9.6390 9.6390 9.7199 9.7199 9.9879 9.9879 10.0666 10.0666 10.1017 10.1017 10.2025 10.2025 10.2272 10.2272 10.3075 10.3075 10.4508 10.4508 10.8518 10.8518 11.3538 11.3538 11.5463 11.5463 11.5828 11.5828 11.6604 11.6604 11.8593 11.8593 11.8658 11.8658 11.8886 11.8886 12.0105 12.0105 12.0823 12.0823 12.1038 12.1038 12.2085 12.2085 12.2776 12.2776 12.3999 12.3999 12.8946 12.8946 12.9909 12.9909 13.0591 13.0591 13.1527 13.1527 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 0.9687 0.9687 0.1363 0.1363 0.0315 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 14096 PWs) bands (ev): -45.4395 -45.4395 -22.1141 -22.1141 -21.4728 -21.4728 -21.4430 -21.4430 0.7269 0.7269 1.7966 1.7966 2.1770 2.1770 2.8544 2.8544 3.2508 3.2508 3.6995 3.6995 5.8514 5.8514 6.4633 6.4633 6.9748 6.9748 7.2731 7.2731 8.1349 8.1349 8.2911 8.2911 8.6833 8.6833 8.7075 8.7075 8.9572 8.9572 9.0737 9.0737 9.2277 9.2277 9.2753 9.2753 9.7588 9.7588 9.7877 9.7877 9.9831 9.9831 10.0139 10.0139 10.0483 10.0483 10.2521 10.2521 10.4323 10.4323 10.5826 10.5826 10.6877 10.6877 10.8178 10.8178 10.9046 10.9046 11.0176 11.0176 11.2137 11.2137 11.2990 11.2990 11.3775 11.3775 11.5433 11.5433 11.7110 11.7110 11.8013 11.8013 11.8519 11.8519 11.8645 11.8645 12.1372 12.1372 12.2654 12.2654 12.2767 12.2767 12.6058 12.6058 12.7134 12.7134 13.0322 13.0322 13.1309 13.1309 13.4484 13.4484 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2086 ( 14076 PWs) bands (ev): -45.4395 -45.4395 -22.1141 -22.1141 -21.4728 -21.4728 -21.4430 -21.4430 0.8769 0.8769 1.6481 1.6481 2.1089 2.1089 2.7727 2.7727 3.1871 3.1871 3.7111 3.7111 6.2724 6.2724 6.8381 6.8381 6.9741 6.9741 7.5357 7.5357 7.6028 7.6028 8.1097 8.1097 8.3014 8.3014 8.7217 8.7217 8.8949 8.8949 9.0930 9.0930 9.2875 9.2875 9.6134 9.6134 9.6847 9.6847 9.7704 9.7704 9.9175 9.9175 10.0309 10.0309 10.0593 10.0593 10.1932 10.1932 10.3457 10.3457 10.5079 10.5079 10.5975 10.5975 10.7324 10.7324 11.0130 11.0130 11.1299 11.1299 11.2158 11.2158 11.4112 11.4112 11.4565 11.4565 11.7346 11.7346 11.7636 11.7636 11.8670 11.8670 11.9591 11.9591 12.0358 12.0358 12.1531 12.1531 12.3313 12.3313 12.3616 12.3616 12.5320 12.5320 12.7118 12.7118 12.9441 12.9441 13.0807 13.0807 13.2375 13.2375 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 0.9993 0.9993 0.8288 0.8288 0.0009 0.0009 0.0000 0.0000 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 ( 14076 PWs) bands (ev): -45.4395 -45.4395 -22.1142 -22.1142 -21.4729 -21.4729 -21.4431 -21.4431 1.7099 1.7099 1.7137 1.7137 1.7143 1.7143 2.6227 2.6227 2.6252 2.6252 3.9165 3.9165 6.0591 6.0591 6.2555 6.2555 6.2619 6.2619 7.8749 7.8749 8.3841 8.3841 8.4034 8.4034 8.4903 8.4903 8.4919 8.4919 9.1497 9.1497 9.1513 9.1513 9.3454 9.3454 9.3699 9.3699 9.5903 9.5903 9.5909 9.5909 9.8758 9.8758 9.9894 9.9894 10.0193 10.0193 10.5694 10.5694 10.6424 10.6424 10.6652 10.6652 10.7569 10.7569 10.8083 10.8083 10.9610 10.9610 10.9836 10.9836 11.3344 11.3344 11.3701 11.3701 11.3850 11.3850 11.4591 11.4591 11.5320 11.5320 11.5644 11.5644 11.6483 11.6483 11.7220 11.7220 12.2832 12.2832 12.3242 12.3242 12.5274 12.5274 12.5669 12.5669 12.7182 12.7182 13.0141 13.0141 13.0272 13.0272 13.7017 13.7017 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 0.0000 0.0000 0.0000 0.0000 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 0.2086 ( 14064 PWs) bands (ev): -45.4395 -45.4395 -22.1142 -22.1142 -21.4729 -21.4729 -21.4431 -21.4431 1.7853 1.7853 1.8828 1.8828 1.8862 1.8862 2.3473 2.3473 2.3502 2.3502 3.6235 3.6235 6.5293 6.5293 6.7566 6.7566 6.7639 6.7639 7.7454 7.7454 7.7545 7.7545 7.8514 7.8514 8.6183 8.6183 8.6283 8.6283 9.1358 9.1358 9.1470 9.1470 9.4854 9.4854 9.4934 9.4934 9.7043 9.7043 9.7099 9.7099 9.8195 9.8195 9.9072 9.9072 9.9781 9.9781 10.2411 10.2411 10.5043 10.5043 10.5259 10.5259 10.5612 10.5612 10.5883 10.5883 11.1714 11.1714 11.2309 11.2309 11.2935 11.2935 11.3685 11.3685 11.4103 11.4103 11.4379 11.4379 11.6257 11.6257 11.8558 11.8558 11.8924 11.8924 12.0357 12.0357 12.2976 12.2976 12.3930 12.3930 12.5438 12.5438 12.5671 12.5671 12.7165 12.7165 12.7568 12.7568 12.8842 12.8842 13.5301 13.5301 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 0.8297 0.8297 0.0000 0.0000 0.0000 0.0000 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 12.0572 ev ! total energy = -553.63090451 Ry Harris-Foulkes estimate = -553.63090451 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.18764403 Ry hartree contribution = 109.47537115 Ry xc contribution = -239.64550922 Ry ewald contribution = -366.27153188 Ry smearing contrib. (-TS) = -0.00159054 Ry convergence has been achieved in 14 iterations Writing output data file TixFeGex6.save init_run : 4.08s CPU 4.49s WALL ( 1 calls) electrons : 130.61s CPU 131.85s WALL ( 1 calls) Called by init_run: wfcinit : 3.72s CPU 3.81s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 114.62s CPU 115.64s WALL ( 14 calls) sum_band : 14.29s CPU 14.39s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 1.58s CPU 1.60s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.51s WALL ( 406 calls) cegterg : 108.12s CPU 108.99s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.51s WALL ( 196 calls) addusdens : 0.72s CPU 0.74s WALL ( 14 calls) Called by *egterg: h_psi : 68.77s CPU 69.33s WALL ( 1034 calls) s_psi : 6.30s CPU 6.09s WALL ( 1034 calls) g_psi : 0.17s CPU 0.19s WALL ( 824 calls) cdiaghg : 19.08s CPU 19.31s WALL ( 1020 calls) cegterg:over : 5.78s CPU 5.83s WALL ( 824 calls) cegterg:upda : 5.37s CPU 5.46s WALL ( 824 calls) cegterg:last : 2.21s CPU 2.25s WALL ( 222 calls) cdiaghg:chol : 1.18s CPU 1.18s WALL ( 1020 calls) cdiaghg:inve : 0.82s CPU 0.88s WALL ( 1020 calls) cdiaghg:para : 1.58s CPU 1.56s WALL ( 2040 calls) Called by h_psi: h_psi:vloc : 54.92s CPU 55.37s WALL ( 1034 calls) h_psi:vnl : 13.54s CPU 13.64s WALL ( 1034 calls) add_vuspsi : 7.09s CPU 7.09s WALL ( 1034 calls) General routines calbec : 8.52s CPU 8.63s WALL ( 1230 calls) fft : 0.15s CPU 0.13s WALL ( 281 calls) fftw : 60.67s CPU 61.23s WALL ( 276108 calls) Parallel routines fft_scatter : 17.26s CPU 18.11s WALL ( 276389 calls) PWSCF : 2m18.82s CPU 2m21.56s WALL This run was terminated on: 18: 9:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=