Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23:18 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 27 8 2274 560 93 Max 70 28 9 2277 573 96 Sum 2491 979 301 81931 20395 3383 bravais-lattice index = 14 lattice parameter (alat) = 9.2267 a.u. unit-cell volume = 555.4277 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 9.226724 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 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 In 13.00 114.81800 In( 1.00) Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 81931 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 152, 56) NL pseudopotentials 0.16 Mb ( 76, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2276) G-vector shells 0.00 Mb ( 538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 152, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 45.99278, renormalised to 46.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 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 = 6.21E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.6 secs total energy = -393.90261897 Ry Harris-Foulkes estimate = -394.16617862 Ry estimated scf accuracy < 0.35621472 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 4.0 total cpu time spent up to now is 15.3 secs total energy = -393.98513579 Ry Harris-Foulkes estimate = -394.21237887 Ry estimated scf accuracy < 0.44843890 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 2.6 total cpu time spent up to now is 18.8 secs total energy = -394.06874082 Ry Harris-Foulkes estimate = -394.06940530 Ry estimated scf accuracy < 0.00180976 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.93E-06, avg # of iterations = 9.8 total cpu time spent up to now is 25.6 secs total energy = -394.07347657 Ry Harris-Foulkes estimate = -394.07430932 Ry estimated scf accuracy < 0.00209732 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 3.2 total cpu time spent up to now is 28.8 secs total energy = -394.07358323 Ry Harris-Foulkes estimate = -394.07369884 Ry estimated scf accuracy < 0.00027848 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-07, avg # of iterations = 3.1 total cpu time spent up to now is 32.5 secs total energy = -394.07364577 Ry Harris-Foulkes estimate = -394.07365050 Ry estimated scf accuracy < 0.00001149 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.7 total cpu time spent up to now is 36.8 secs total energy = -394.07365027 Ry Harris-Foulkes estimate = -394.07365116 Ry estimated scf accuracy < 0.00000182 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 3.5 total cpu time spent up to now is 40.9 secs total energy = -394.07365088 Ry Harris-Foulkes estimate = -394.07365097 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 2.8 total cpu time spent up to now is 44.5 secs total energy = -394.07365093 Ry Harris-Foulkes estimate = -394.07365093 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 3.6 total cpu time spent up to now is 48.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -28.4605 -28.4605 -9.5028 -9.5028 -8.0767 -8.0767 -8.0767 -8.0767 -0.9323 -0.9323 -0.9323 -0.9323 -0.0963 -0.0963 -0.0869 -0.0869 -0.0869 -0.0869 4.9692 4.9692 8.2682 8.2682 8.2682 8.2682 8.2846 8.2846 8.2846 8.2846 9.1331 9.1331 9.9225 9.9225 9.9225 9.9225 10.5028 10.5028 10.8356 10.8356 10.8356 10.8356 13.3774 13.3774 14.1342 14.1342 14.1342 14.1342 14.9139 14.9139 15.9857 15.9857 16.7145 16.7145 17.0723 17.0723 17.0723 17.0723 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 0.9996 0.9996 0.9996 0.9996 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 0.2041 ( 2571 PWs) bands (ev): -28.4601 -28.4601 -9.5047 -9.5047 -8.0832 -8.0832 -8.0773 -8.0773 -0.9310 -0.9310 -0.9300 -0.9300 -0.0953 -0.0953 -0.0849 -0.0849 -0.0820 -0.0820 5.2897 5.2897 8.1846 8.1846 8.1995 8.1995 8.3782 8.3782 8.4555 8.4555 9.1157 9.1157 9.9020 9.9020 9.9528 9.9528 10.4712 10.4712 10.5675 10.5675 10.6762 10.6762 12.0931 12.0931 13.7852 13.7852 14.2383 14.2383 15.1160 15.1160 16.1834 16.1834 16.3346 16.3346 16.7834 16.7834 18.1884 18.1884 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 0.5761 0.5761 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 0.4082 ( 2545 PWs) bands (ev): -28.4593 -28.4593 -9.5084 -9.5084 -8.0960 -8.0960 -8.0784 -8.0784 -0.9280 -0.9280 -0.9256 -0.9256 -0.0929 -0.0929 -0.0806 -0.0806 -0.0724 -0.0724 6.1303 6.1303 8.2050 8.2050 8.2094 8.2094 8.4892 8.4892 8.6324 8.6324 9.0978 9.0978 9.8335 9.8335 9.8519 9.8519 9.9311 9.9311 10.2658 10.2658 10.3708 10.3708 10.6234 10.6234 13.9166 13.9166 14.1887 14.1887 14.6899 14.6899 16.2707 16.2707 16.4281 16.4281 17.0567 17.0567 18.6077 18.6077 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 0.9811 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2536 PWs) bands (ev): -28.4590 -28.4590 -9.5103 -9.5103 -8.1023 -8.1023 -8.0790 -8.0790 -0.9264 -0.9264 -0.9234 -0.9234 -0.0914 -0.0914 -0.0784 -0.0784 -0.0676 -0.0676 6.8551 6.8551 8.0947 8.0947 8.2399 8.2399 8.5135 8.5135 8.7131 8.7131 8.9472 8.9472 9.3163 9.3163 9.8178 9.8178 9.8355 9.8355 10.1250 10.1250 10.2198 10.2198 10.4119 10.4119 13.9050 13.9050 14.0636 14.0636 14.5635 14.5635 16.1810 16.1810 16.9502 16.9502 16.9923 16.9923 17.6322 17.6322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2571 PWs) bands (ev): -28.4601 -28.4601 -9.5047 -9.5047 -8.0832 -8.0832 -8.0773 -8.0773 -0.9310 -0.9310 -0.9300 -0.9300 -0.0953 -0.0953 -0.0849 -0.0849 -0.0820 -0.0820 5.2897 5.2897 8.1846 8.1846 8.1995 8.1995 8.3782 8.3782 8.4555 8.4555 9.1157 9.1157 9.9020 9.9020 9.9528 9.9528 10.4712 10.4712 10.5675 10.5675 10.6762 10.6762 12.0931 12.0931 13.7852 13.7852 14.2383 14.2383 15.1160 15.1160 16.1834 16.1834 16.3346 16.3346 16.7834 16.7834 18.1884 18.1884 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 0.5761 0.5761 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 0.1361 ( 2593 PWs) bands (ev): -28.4600 -28.4600 -9.5052 -9.5052 -8.0842 -8.0842 -8.0783 -8.0783 -0.9328 -0.9328 -0.9281 -0.9281 -0.0961 -0.0961 -0.0841 -0.0841 -0.0811 -0.0811 5.3947 5.3947 8.0347 8.0347 8.2859 8.2859 8.3762 8.3762 8.5084 8.5084 9.1187 9.1187 9.8864 9.8864 9.9656 9.9656 10.3191 10.3191 10.4900 10.4900 10.8072 10.8072 12.7700 12.7700 13.2105 13.2105 13.5797 13.5797 14.4338 14.4338 16.8147 16.8147 16.8776 16.8776 17.1439 17.1439 18.0883 18.0883 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 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 0.3402 ( 2555 PWs) bands (ev): -28.4593 -28.4593 -9.5081 -9.5081 -8.0932 -8.0932 -8.0801 -8.0801 -0.9314 -0.9314 -0.9254 -0.9254 -0.0952 -0.0952 -0.0804 -0.0804 -0.0759 -0.0759 6.0478 6.0478 7.9480 7.9480 8.3423 8.3423 8.4229 8.4229 8.6533 8.6533 9.1755 9.1755 9.6798 9.6798 9.9456 9.9456 10.0493 10.0493 10.3748 10.3748 10.5656 10.5656 11.3608 11.3608 13.2251 13.2251 13.3703 13.3703 14.6455 14.6455 16.6025 16.6025 16.6933 16.6933 17.5309 17.5309 18.4412 18.4412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 2554 PWs) bands (ev): -28.4589 -28.4589 -9.5104 -9.5104 -8.1001 -8.1001 -8.0820 -8.0820 -0.9280 -0.9280 -0.9246 -0.9246 -0.0923 -0.0923 -0.0786 -0.0786 -0.0710 -0.0710 6.8120 6.8120 8.0758 8.0758 8.3192 8.3192 8.4672 8.4672 8.7387 8.7387 9.0912 9.0912 9.3539 9.3539 9.7949 9.7949 9.9536 9.9536 10.2193 10.2193 10.3028 10.3028 10.5425 10.5425 12.8107 12.8107 13.6967 13.6967 15.0375 15.0375 16.2412 16.2412 16.8665 16.8665 17.0630 17.0630 17.6795 17.6795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2548 PWs) bands (ev): -28.4590 -28.4590 -9.5099 -9.5099 -8.0984 -8.0984 -8.0818 -8.0818 -0.9284 -0.9284 -0.9245 -0.9245 -0.0921 -0.0921 -0.0797 -0.0797 -0.0713 -0.0713 6.5869 6.5869 8.1372 8.1372 8.3463 8.3463 8.4769 8.4769 8.7173 8.7173 9.1258 9.1258 9.4156 9.4156 9.7952 9.7952 9.9294 9.9294 10.1325 10.1325 10.3040 10.3040 10.8282 10.8282 12.4219 12.4219 14.2559 14.2559 15.5697 15.5697 16.0737 16.0737 16.3898 16.3898 17.0651 17.0651 17.8694 17.8694 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 0.2719 0.2719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2561 PWs) bands (ev): -28.4596 -28.4596 -9.5070 -9.5070 -8.0902 -8.0902 -8.0793 -8.0793 -0.9307 -0.9307 -0.9265 -0.9265 -0.0942 -0.0942 -0.0826 -0.0826 -0.0765 -0.0765 5.7786 5.7786 8.0834 8.0834 8.2779 8.2779 8.4258 8.4258 8.5848 8.5848 9.1526 9.1526 9.8665 9.8665 9.9517 9.9517 10.1504 10.1504 10.3553 10.3553 10.4354 10.4354 11.7198 11.7198 12.4225 12.4225 14.9271 14.9271 15.1673 15.1673 16.0045 16.0045 16.8655 16.8655 16.9025 16.9025 17.9236 17.9236 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 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 0.3849-0.1361 ( 2545 PWs) bands (ev): -28.4593 -28.4593 -9.5084 -9.5084 -8.0960 -8.0960 -8.0784 -8.0784 -0.9280 -0.9280 -0.9256 -0.9256 -0.0929 -0.0929 -0.0806 -0.0806 -0.0724 -0.0724 6.1303 6.1303 8.2050 8.2050 8.2094 8.2094 8.4892 8.4892 8.6324 8.6324 9.0978 9.0978 9.8335 9.8335 9.8519 9.8519 9.9311 9.9311 10.2658 10.2658 10.3708 10.3708 10.6234 10.6234 13.9166 13.9166 14.1887 14.1887 14.6899 14.6899 16.2707 16.2707 16.4281 16.4281 17.0567 17.0567 18.6077 18.6077 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 0.9811 0.9811 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 0.0680 ( 2555 PWs) bands (ev): -28.4593 -28.4593 -9.5081 -9.5081 -8.0932 -8.0932 -8.0801 -8.0801 -0.9314 -0.9314 -0.9254 -0.9254 -0.0952 -0.0952 -0.0804 -0.0804 -0.0759 -0.0759 6.0478 6.0478 7.9480 7.9480 8.3423 8.3423 8.4229 8.4229 8.6533 8.6533 9.1755 9.1755 9.6798 9.6798 9.9456 9.9456 10.0493 10.0493 10.3748 10.3748 10.5656 10.5656 11.3608 11.3608 13.2251 13.2251 13.3703 13.3703 14.6455 14.6455 16.6025 16.6025 16.6933 16.6933 17.5309 17.5309 18.4412 18.4413 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 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 0.2722 ( 2562 PWs) bands (ev): -28.4590 -28.4590 -9.5092 -9.5092 -8.0965 -8.0965 -8.0814 -8.0814 -0.9343 -0.9343 -0.9252 -0.9252 -0.0987 -0.0987 -0.0791 -0.0791 -0.0760 -0.0760 6.4366 6.4366 7.7349 7.7349 8.3491 8.3491 8.3943 8.3943 8.7416 8.7416 9.2477 9.2477 9.4745 9.4745 9.9626 9.9626 10.0351 10.0351 10.4096 10.4096 10.7947 10.7947 12.3666 12.3666 12.5486 12.5486 12.7843 12.7843 13.1266 13.1266 16.4864 16.4864 17.3447 17.3447 17.6403 17.6403 17.8037 17.8037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2542 PWs) bands (ev): -28.4586 -28.4586 -9.5107 -9.5107 -8.0993 -8.0993 -8.0843 -8.0843 -0.9326 -0.9326 -0.9260 -0.9260 -0.0971 -0.0971 -0.0805 -0.0805 -0.0731 -0.0731 6.8953 6.8953 7.8813 7.8813 8.2643 8.2643 8.4371 8.4371 8.8022 8.8022 9.2990 9.2990 9.4103 9.4103 9.7957 9.7957 10.1894 10.1894 10.3603 10.3603 10.5981 10.5981 11.2730 11.2730 11.8593 11.8593 13.1662 13.1662 13.6425 13.6425 16.5954 16.5954 16.8425 16.8425 17.1231 17.1231 17.7317 17.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2556 PWs) bands (ev): -28.4587 -28.4587 -9.5110 -9.5110 -8.0982 -8.0982 -8.0866 -8.0866 -0.9287 -0.9287 -0.9265 -0.9265 -0.0927 -0.0927 -0.0803 -0.0803 -0.0723 -0.0723 6.9402 6.9402 8.1554 8.1554 8.3059 8.3059 8.4862 8.4862 8.7729 8.7729 9.1822 9.1822 9.3612 9.3612 9.7494 9.7494 10.1034 10.1034 10.2943 10.2943 10.3265 10.3265 10.9392 10.9392 11.4996 11.4996 13.7326 13.7326 14.3312 14.3312 16.4337 16.4337 16.8922 16.8922 17.2981 17.2981 17.5024 17.5024 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2548 PWs) bands (ev): -28.4590 -28.4590 -9.5099 -9.5099 -8.0984 -8.0984 -8.0818 -8.0818 -0.9284 -0.9284 -0.9245 -0.9245 -0.0921 -0.0921 -0.0797 -0.0797 -0.0713 -0.0713 6.5869 6.5869 8.1372 8.1372 8.3463 8.3463 8.4769 8.4769 8.7173 8.7173 9.1258 9.1258 9.4156 9.4156 9.7952 9.7952 9.9294 9.9294 10.1325 10.1325 10.3040 10.3040 10.8282 10.8282 12.4219 12.4219 14.2559 14.2559 15.5697 15.5697 16.0737 16.0737 16.3898 16.3898 17.0651 17.0651 17.8694 17.8694 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 0.2719 0.2719 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 0.2041 ( 2536 PWs) bands (ev): -28.4590 -28.4590 -9.5103 -9.5103 -8.1023 -8.1023 -8.0790 -8.0790 -0.9264 -0.9264 -0.9234 -0.9234 -0.0914 -0.0914 -0.0784 -0.0784 -0.0676 -0.0676 6.8551 6.8551 8.0947 8.0947 8.2399 8.2399 8.5135 8.5135 8.7131 8.7131 8.9472 8.9472 9.3163 9.3163 9.8178 9.8178 9.8355 9.8355 10.1250 10.1250 10.2198 10.2198 10.4119 10.4119 13.9050 13.9050 14.0636 14.0636 14.5635 14.5635 16.1810 16.1810 16.9502 16.9502 16.9923 16.9923 17.6322 17.6322 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 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 0.4082 ( 2554 PWs) bands (ev): -28.4589 -28.4589 -9.5104 -9.5104 -8.1001 -8.1001 -8.0820 -8.0820 -0.9280 -0.9280 -0.9246 -0.9246 -0.0923 -0.0923 -0.0786 -0.0786 -0.0710 -0.0710 6.8120 6.8120 8.0758 8.0758 8.3192 8.3192 8.4672 8.4672 8.7387 8.7387 9.0912 9.0912 9.3539 9.3539 9.7949 9.7949 9.9536 9.9536 10.2193 10.2193 10.3028 10.3028 10.5425 10.5425 12.8107 12.8107 13.6967 13.6967 15.0375 15.0375 16.2412 16.2412 16.8665 16.8665 17.0630 17.0630 17.6795 17.6795 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 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 0.6124 ( 2542 PWs) bands (ev): -28.4586 -28.4586 -9.5107 -9.5107 -8.0993 -8.0993 -8.0843 -8.0843 -0.9326 -0.9326 -0.9260 -0.9260 -0.0971 -0.0971 -0.0805 -0.0805 -0.0731 -0.0731 6.8953 6.8953 7.8813 7.8813 8.2643 8.2643 8.4371 8.4371 8.8022 8.8022 9.2990 9.2990 9.4103 9.4103 9.7957 9.7957 10.1894 10.1894 10.3603 10.3603 10.5981 10.5981 11.2730 11.2730 11.8593 11.8593 13.1662 13.1662 13.6425 13.6425 16.5954 16.5954 16.8425 16.8425 17.1231 17.1231 17.7317 17.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2538 PWs) bands (ev): -28.4585 -28.4585 -9.5108 -9.5108 -8.1013 -8.1013 -8.0830 -8.0830 -0.9353 -0.9353 -0.9265 -0.9265 -0.1006 -0.1006 -0.0827 -0.0827 -0.0718 -0.0718 6.9562 6.9562 7.8518 7.8518 8.2334 8.2334 8.3988 8.3988 9.0395 9.0395 9.2047 9.2047 9.4302 9.4302 9.8218 9.8218 9.9903 9.9903 10.3844 10.3844 10.8858 10.8858 11.4073 11.4073 12.2651 12.2651 12.7668 12.7668 13.0913 13.0913 16.2876 16.2876 16.8240 16.8240 17.0620 17.0620 17.1181 17.1181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2555 PWs) bands (ev): -28.4593 -28.4593 -9.5081 -9.5081 -8.0932 -8.0932 -8.0801 -8.0801 -0.9314 -0.9314 -0.9254 -0.9254 -0.0952 -0.0952 -0.0804 -0.0804 -0.0759 -0.0759 6.0478 6.0478 7.9480 7.9480 8.3423 8.3423 8.4229 8.4229 8.6533 8.6533 9.1755 9.1755 9.6798 9.6798 9.9456 9.9456 10.0493 10.0493 10.3748 10.3748 10.5656 10.5656 11.3608 11.3608 13.2251 13.2251 13.3703 13.3703 14.6455 14.6455 16.6025 16.6025 16.6933 16.6933 17.5309 17.5309 18.4412 18.4412 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 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 ( 2561 PWs) bands (ev): -28.4596 -28.4596 -9.5070 -9.5070 -8.0902 -8.0902 -8.0793 -8.0793 -0.9307 -0.9307 -0.9265 -0.9265 -0.0942 -0.0942 -0.0826 -0.0826 -0.0765 -0.0765 5.7786 5.7786 8.0834 8.0834 8.2779 8.2779 8.4258 8.4258 8.5848 8.5848 9.1526 9.1526 9.8665 9.8665 9.9517 9.9517 10.1504 10.1504 10.3553 10.3553 10.4354 10.4354 11.7198 11.7198 12.4225 12.4225 14.9271 14.9271 15.1673 15.1673 16.0045 16.0045 16.8655 16.8655 16.9025 16.9025 17.9236 17.9236 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 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 0.2887-0.8165 ( 2543 PWs) bands (ev): -28.4589 -28.4589 -9.5100 -9.5100 -8.0972 -8.0972 -8.0838 -8.0838 -0.9307 -0.9307 -0.9251 -0.9251 -0.0946 -0.0946 -0.0788 -0.0788 -0.0741 -0.0741 6.6414 6.6414 7.9479 7.9479 8.3732 8.3732 8.4322 8.4322 8.7419 8.7419 9.2418 9.2418 9.4152 9.4152 9.8411 9.8411 10.1081 10.1081 10.2105 10.2105 10.3814 10.3814 11.4942 11.4942 11.8269 11.8269 13.3404 13.3404 14.8429 14.8429 16.3679 16.3679 16.7530 16.7530 17.4922 17.4922 17.6675 17.6675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2556 PWs) bands (ev): -28.4587 -28.4587 -9.5110 -9.5110 -8.0982 -8.0982 -8.0866 -8.0866 -0.9285 -0.9285 -0.9266 -0.9266 -0.0932 -0.0932 -0.0789 -0.0789 -0.0733 -0.0733 6.9654 6.9654 8.0630 8.0630 8.3382 8.3382 8.4699 8.4699 8.7974 8.7974 9.0453 9.0453 9.5222 9.5222 9.7936 9.7936 10.0224 10.0224 10.2184 10.2184 10.5476 10.5476 10.7483 10.7483 11.9646 11.9646 12.8063 12.8063 15.3701 15.3701 15.7225 15.7225 16.8743 16.8743 17.2729 17.2729 17.6268 17.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2554 PWs) bands (ev): -28.4589 -28.4589 -9.5104 -9.5104 -8.1001 -8.1001 -8.0820 -8.0820 -0.9280 -0.9280 -0.9246 -0.9246 -0.0923 -0.0923 -0.0786 -0.0786 -0.0710 -0.0710 6.8120 6.8120 8.0758 8.0758 8.3192 8.3192 8.4672 8.4672 8.7387 8.7387 9.0912 9.0912 9.3539 9.3539 9.7949 9.7949 9.9536 9.9536 10.2193 10.2193 10.3028 10.3028 10.5425 10.5425 12.8107 12.8107 13.6967 13.6967 15.0375 15.0375 16.2412 16.2412 16.8665 16.8665 17.0630 17.0630 17.6795 17.6795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2548 PWs) bands (ev): -28.4590 -28.4590 -9.5099 -9.5099 -8.0984 -8.0984 -8.0818 -8.0818 -0.9284 -0.9284 -0.9245 -0.9245 -0.0921 -0.0921 -0.0797 -0.0797 -0.0713 -0.0713 6.5869 6.5869 8.1372 8.1372 8.3463 8.3463 8.4769 8.4769 8.7173 8.7173 9.1258 9.1258 9.4156 9.4156 9.7952 9.7952 9.9294 9.9294 10.1325 10.1325 10.3040 10.3040 10.8282 10.8282 12.4219 12.4219 14.2559 14.2559 15.5697 15.5697 16.0737 16.0737 16.3898 16.3898 17.0651 17.0651 17.8694 17.8694 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 0.2719 0.2719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2543 PWs) bands (ev): -28.4589 -28.4589 -9.5100 -9.5100 -8.0972 -8.0972 -8.0838 -8.0838 -0.9307 -0.9307 -0.9251 -0.9251 -0.0946 -0.0946 -0.0788 -0.0788 -0.0741 -0.0741 6.6414 6.6414 7.9479 7.9479 8.3732 8.3732 8.4322 8.4322 8.7419 8.7419 9.2418 9.2418 9.4152 9.4152 9.8411 9.8411 10.1081 10.1081 10.2105 10.2105 10.3814 10.3814 11.4942 11.4942 11.8269 11.8269 13.3404 13.3404 14.8429 14.8429 16.3679 16.3679 16.7530 16.7530 17.4922 17.4922 17.6675 17.6675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2542 PWs) bands (ev): -28.4586 -28.4586 -9.5107 -9.5107 -8.0993 -8.0993 -8.0843 -8.0843 -0.9326 -0.9326 -0.9260 -0.9260 -0.0971 -0.0971 -0.0805 -0.0805 -0.0731 -0.0731 6.8953 6.8953 7.8813 7.8813 8.2643 8.2643 8.4371 8.4371 8.8022 8.8022 9.2990 9.2990 9.4103 9.4103 9.7957 9.7957 10.1894 10.1894 10.3603 10.3603 10.5981 10.5981 11.2730 11.2730 11.8593 11.8593 13.1662 13.1662 13.6425 13.6425 16.5954 16.5954 16.8425 16.8425 17.1231 17.1231 17.7318 17.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2552 PWs) bands (ev): -28.4585 -28.4585 -9.5111 -9.5111 -8.0985 -8.0985 -8.0871 -8.0871 -0.9311 -0.9311 -0.9270 -0.9270 -0.0959 -0.0959 -0.0804 -0.0804 -0.0733 -0.0733 7.0162 7.0162 7.9539 7.9539 8.2833 8.2833 8.4566 8.4566 8.8036 8.8036 9.1122 9.1122 9.6495 9.6495 9.7895 9.7895 10.2628 10.2628 10.3216 10.3216 10.5906 10.5906 11.3862 11.3862 11.6288 11.6288 11.9793 11.9793 14.5988 14.5988 16.2870 16.2870 16.5962 16.5962 17.0711 17.0711 17.6257 17.6257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2556 PWs) bands (ev): -28.4587 -28.4587 -9.5110 -9.5110 -8.0982 -8.0982 -8.0866 -8.0866 -0.9285 -0.9285 -0.9266 -0.9266 -0.0932 -0.0932 -0.0789 -0.0789 -0.0733 -0.0733 6.9654 6.9654 8.0630 8.0630 8.3382 8.3382 8.4699 8.4699 8.7974 8.7974 9.0453 9.0453 9.5222 9.5222 9.7936 9.7936 10.0224 10.0224 10.2184 10.2184 10.5476 10.5476 10.7483 10.7483 11.9646 11.9646 12.8063 12.8063 15.3701 15.3701 15.7225 15.7225 16.8743 16.8743 17.2729 17.2729 17.6268 17.6268 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 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 ( 2556 PWs) bands (ev): -28.4587 -28.4587 -9.5110 -9.5110 -8.0982 -8.0982 -8.0866 -8.0866 -0.9287 -0.9287 -0.9265 -0.9265 -0.0927 -0.0927 -0.0803 -0.0803 -0.0723 -0.0723 6.9402 6.9402 8.1554 8.1554 8.3059 8.3059 8.4862 8.4862 8.7729 8.7729 9.1822 9.1822 9.3612 9.3612 9.7494 9.7494 10.1034 10.1034 10.2943 10.2943 10.3265 10.3265 10.9392 10.9392 11.4996 11.4996 13.7326 13.7326 14.3312 14.3312 16.4337 16.4337 16.8922 16.8922 17.2981 17.2981 17.5024 17.5024 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2556 PWs) bands (ev): -28.4587 -28.4587 -9.5110 -9.5110 -8.0982 -8.0982 -8.0866 -8.0866 -0.9285 -0.9285 -0.9266 -0.9266 -0.0932 -0.0932 -0.0789 -0.0789 -0.0733 -0.0733 6.9654 6.9654 8.0630 8.0630 8.3382 8.3382 8.4699 8.4699 8.7974 8.7974 9.0453 9.0453 9.5222 9.5222 9.7936 9.7936 10.0224 10.0224 10.2184 10.2184 10.5476 10.5476 10.7483 10.7483 11.9646 11.9646 12.8063 12.8063 15.3701 15.3701 15.7225 15.7225 16.8743 16.8743 17.2729 17.2729 17.6268 17.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2425 ev ! total energy = -394.07365093 Ry Harris-Foulkes estimate = -394.07365093 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.36957323 Ry hartree contribution = 54.00381254 Ry xc contribution = -127.78458228 Ry ewald contribution = -295.92311921 Ry smearing contrib. (-TS) = -0.00018875 Ry convergence has been achieved in 10 iterations Writing output data file YInAu2.save init_run : 1.58s CPU 1.67s WALL ( 1 calls) electrons : 42.91s CPU 43.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.26s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 35.32s CPU 36.09s WALL ( 11 calls) sum_band : 6.47s CPU 6.56s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 1.08s CPU 1.12s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 736 calls) cegterg : 34.28s CPU 34.87s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.50s WALL ( 352 calls) addusdens : 0.93s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 21.88s CPU 22.28s WALL ( 1674 calls) s_psi : 1.29s CPU 1.34s WALL ( 1674 calls) g_psi : 0.02s CPU 0.03s WALL ( 1290 calls) cdiaghg : 9.56s CPU 9.73s WALL ( 1610 calls) cegterg:over : 0.86s CPU 0.87s WALL ( 1290 calls) cegterg:upda : 0.69s CPU 0.63s WALL ( 1290 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 384 calls) cdiaghg:chol : 0.59s CPU 0.55s WALL ( 1610 calls) cdiaghg:inve : 0.36s CPU 0.35s WALL ( 1610 calls) cdiaghg:para : 0.54s CPU 0.56s WALL ( 3220 calls) Called by h_psi: h_psi:vloc : 18.97s CPU 19.35s WALL ( 1674 calls) h_psi:vnl : 2.88s CPU 2.89s WALL ( 1674 calls) add_vuspsi : 1.50s CPU 1.55s WALL ( 1674 calls) General routines calbec : 1.68s CPU 1.72s WALL ( 2026 calls) fft : 0.11s CPU 0.12s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 20.65s CPU 20.89s WALL ( 270664 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 7.71s CPU 7.83s WALL ( 271087 calls) PWSCF : 48.39s CPU 50.57s WALL This run was terminated on: 13:24: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=