Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:34:56 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 56 42 12 2706 1760 268 Max 57 43 13 2713 1787 273 Sum 2029 1531 433 97501 63909 9705 bravais-lattice index = 14 lattice parameter (alat) = 8.3290 a.u. unit-cell volume = 661.7681 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 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)= 8.328967 celldm(2)= 1.000000 celldm(3)= 1.322518 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 1.322518 ) 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 0.756133 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) Ti 12.00 47.86700 Ti( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1890333), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3780666), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1890333), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3780666), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1890333), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3780666), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1890333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3780666), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1890333), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3780666), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1890333), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3780666), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1890333), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3780666), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1890333), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1890333), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1890333), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 97501 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 63909 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 464, 62) NL pseudopotentials 0.72 Mb ( 232, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2708) G-vector shells 0.01 Mb ( 1338) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 464, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 51.77138, renormalised to 52.00000 Starting wfc are 52 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 3.6 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 = 9.7 total cpu time spent up to now is 13.3 secs total energy = -410.50820877 Ry Harris-Foulkes estimate = -411.48324190 Ry estimated scf accuracy < 1.26433408 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 3.9 total cpu time spent up to now is 18.9 secs total energy = -410.80700414 Ry Harris-Foulkes estimate = -411.87613570 Ry estimated scf accuracy < 2.24940637 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 4.8 total cpu time spent up to now is 24.4 secs total energy = -411.15275243 Ry Harris-Foulkes estimate = -411.31283962 Ry estimated scf accuracy < 0.48328913 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.6 secs total energy = -411.23007127 Ry Harris-Foulkes estimate = -411.25096915 Ry estimated scf accuracy < 0.07333043 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 7.3 total cpu time spent up to now is 35.7 secs total energy = -411.24395810 Ry Harris-Foulkes estimate = -411.27256498 Ry estimated scf accuracy < 0.23914043 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 4.1 total cpu time spent up to now is 40.0 secs total energy = -411.25674861 Ry Harris-Foulkes estimate = -411.25760508 Ry estimated scf accuracy < 0.00234057 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 6.5 total cpu time spent up to now is 47.7 secs total energy = -411.25816120 Ry Harris-Foulkes estimate = -411.25853255 Ry estimated scf accuracy < 0.00158995 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 1.2 total cpu time spent up to now is 51.2 secs total energy = -411.25816700 Ry Harris-Foulkes estimate = -411.25825715 Ry estimated scf accuracy < 0.00036199 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-07, avg # of iterations = 4.4 total cpu time spent up to now is 57.0 secs total energy = -411.25823052 Ry Harris-Foulkes estimate = -411.25832301 Ry estimated scf accuracy < 0.00034974 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 60.9 secs total energy = -411.25825704 Ry Harris-Foulkes estimate = -411.25826155 Ry estimated scf accuracy < 0.00002346 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.5 total cpu time spent up to now is 66.8 secs total energy = -411.25826705 Ry Harris-Foulkes estimate = -411.25826852 Ry estimated scf accuracy < 0.00001169 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 70.3 secs total energy = -411.25826703 Ry Harris-Foulkes estimate = -411.25826742 Ry estimated scf accuracy < 0.00000220 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 5.1 total cpu time spent up to now is 74.9 secs total energy = -411.25826742 Ry Harris-Foulkes estimate = -411.25826746 Ry estimated scf accuracy < 0.00000044 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 79.2 secs total energy = -411.25826745 Ry Harris-Foulkes estimate = -411.25826747 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 3.3 total cpu time spent up to now is 83.3 secs total energy = -411.25826746 Ry Harris-Foulkes estimate = -411.25826747 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 5.4 total cpu time spent up to now is 89.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8017 PWs) bands (ev): -43.8963 -43.8963 -43.8576 -43.8576 -20.6104 -20.6104 -20.5812 -20.5812 -20.0278 -20.0278 -19.9879 -19.9879 -19.9173 -19.9173 -19.6409 -19.6409 3.4519 3.4519 5.7955 5.7955 6.4829 6.4829 6.7253 6.7253 6.8934 6.8934 7.5765 7.5765 7.9009 7.9009 8.0090 8.0090 8.1022 8.1022 8.3071 8.3071 8.8752 8.8752 8.9722 8.9722 10.1049 10.1049 11.5012 11.5012 11.7814 11.7814 12.8050 12.8050 13.3246 13.3246 13.5675 13.5675 14.3163 14.3163 14.3698 14.3698 15.3025 15.3025 15.3520 15.3520 15.6217 15.6217 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 0.5916 0.5916 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 0.1890 ( 7987 PWs) bands (ev): -43.8906 -43.8906 -43.8633 -43.8633 -20.6027 -20.6027 -20.5827 -20.5827 -20.0220 -20.0220 -19.9938 -19.9938 -19.8812 -19.8812 -19.6852 -19.6852 3.7506 3.7506 5.4966 5.4966 6.5049 6.5049 6.6707 6.6707 6.9050 6.9050 7.3232 7.3232 7.6977 7.6977 7.8495 7.8495 8.1398 8.1398 8.3269 8.3269 8.5266 8.5266 8.7957 8.7957 11.5278 11.5278 12.0924 12.0924 12.1745 12.1745 13.0206 13.0206 13.4775 13.4775 13.6951 13.6951 13.8364 13.8364 14.0047 14.0047 14.6307 14.6307 14.7378 14.7378 15.6674 15.6674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3781 ( 7952 PWs) bands (ev): -43.8771 -43.8771 -43.8769 -43.8769 -20.5896 -20.5896 -20.5895 -20.5895 -20.0079 -20.0079 -20.0078 -20.0078 -19.7873 -19.7873 -19.7872 -19.7872 4.5707 4.5707 4.5707 4.5707 6.5728 6.5728 6.5728 6.5728 6.9703 6.9703 6.9703 6.9703 7.7255 7.7255 7.7255 7.7255 8.3968 8.3968 8.3968 8.3968 8.4488 8.4488 8.4488 8.4488 12.6476 12.6476 12.6476 12.6476 13.0773 13.0773 13.0773 13.0773 13.3805 13.3805 13.3805 13.3805 13.9727 13.9727 13.9728 13.9728 14.0600 14.0600 14.0601 14.0601 15.8918 15.8918 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 0.0234 0.0234 0.0233 0.0233 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 ( 7989 PWs) bands (ev): -43.8962 -43.8962 -43.8576 -43.8576 -20.6108 -20.6108 -20.5821 -20.5821 -20.0290 -20.0290 -19.9888 -19.9888 -19.9171 -19.9171 -19.6411 -19.6411 3.7682 3.7682 5.8553 5.8553 6.5983 6.5983 6.7055 6.7055 6.9257 6.9257 7.6566 7.6566 7.8597 7.8597 7.8883 7.8883 8.1021 8.1021 8.4049 8.4049 8.6559 8.6559 9.5794 9.5794 9.9006 9.9006 11.2440 11.2440 11.6970 11.6970 12.5937 12.5937 12.8632 12.8632 13.1404 13.1404 13.9064 13.9064 14.3444 14.3444 15.0770 15.0770 15.2247 15.2247 15.3260 15.3260 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 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 0.1890 ( 7982 PWs) bands (ev): -43.8905 -43.8905 -43.8633 -43.8633 -20.6031 -20.6031 -20.5835 -20.5835 -20.0232 -20.0232 -19.9947 -19.9947 -19.8811 -19.8811 -19.6853 -19.6853 4.0567 4.0567 5.6579 5.6579 6.5724 6.5724 6.6616 6.6616 6.9280 6.9280 7.2540 7.2540 7.7747 7.7747 7.8580 7.8580 8.1553 8.1553 8.4390 8.4390 8.5022 8.5022 9.0232 9.0232 10.7578 10.7578 11.9133 11.9133 12.3392 12.3392 12.6023 12.6023 12.9769 12.9769 13.0527 13.0527 13.7893 13.7893 14.1286 14.1286 14.4765 14.4765 14.5903 14.5903 15.7604 15.7604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3781 ( 7976 PWs) bands (ev): -43.8770 -43.8770 -43.8769 -43.8769 -20.5903 -20.5903 -20.5902 -20.5902 -20.0090 -20.0090 -20.0089 -20.0089 -19.7873 -19.7873 -19.7872 -19.7872 4.8394 4.8394 4.8394 4.8394 6.5865 6.5865 6.5865 6.5865 6.9747 6.9747 6.9747 6.9747 7.7643 7.7643 7.7643 7.7643 8.3349 8.3349 8.3349 8.3349 8.6416 8.6416 8.6416 8.6416 11.6907 11.6907 11.6907 11.6907 12.6605 12.6605 12.6605 12.6605 13.3891 13.3891 13.3891 13.3891 13.9475 13.9475 13.9475 13.9475 14.0694 14.0694 14.0694 14.0694 16.0012 16.0012 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 0.0125 0.0125 0.0125 0.0125 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 ( 7980 PWs) bands (ev): -43.8960 -43.8960 -43.8575 -43.8575 -20.6116 -20.6116 -20.5838 -20.5838 -20.0316 -20.0316 -19.9905 -19.9905 -19.9168 -19.9168 -19.6415 -19.6415 4.6213 4.6213 5.9462 5.9462 6.7177 6.7177 6.8021 6.8021 6.9719 6.9719 7.6304 7.6304 7.7637 7.7637 7.9895 7.9895 8.2716 8.2716 8.4864 8.4864 8.6117 8.6117 8.9515 8.9515 10.5088 10.5088 10.9284 10.9284 11.5479 11.5479 11.8152 11.8152 12.0129 12.0129 12.8754 12.8754 13.0818 13.0818 14.1762 14.1762 14.3360 14.3360 14.3579 14.3579 14.9781 14.9781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1890 ( 7998 PWs) bands (ev): -43.8904 -43.8904 -43.8632 -43.8632 -20.6041 -20.6041 -20.5851 -20.5851 -20.0256 -20.0256 -19.9966 -19.9966 -19.8808 -19.8808 -19.6855 -19.6855 4.8755 4.8755 5.9615 5.9615 6.6428 6.6428 6.7242 6.7242 6.9961 6.9961 7.2863 7.2863 7.8682 7.8682 7.9584 7.9584 8.2350 8.2350 8.4766 8.4766 8.5975 8.5975 9.1780 9.1780 9.5882 9.5882 10.8949 10.8949 11.8127 11.8127 12.0584 12.0584 12.5758 12.5758 13.0103 13.0103 13.4993 13.4993 14.1409 14.1409 14.1592 14.1592 14.2043 14.2043 14.9685 14.9686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3781 ( 7986 PWs) bands (ev): -43.8769 -43.8769 -43.8767 -43.8767 -20.5916 -20.5916 -20.5915 -20.5915 -20.0111 -20.0111 -20.0110 -20.0110 -19.7872 -19.7872 -19.7871 -19.7871 5.5233 5.5233 5.5233 5.5233 6.5960 6.5960 6.5960 6.5960 7.0778 7.0778 7.0778 7.0778 7.8460 7.8460 7.8460 7.8460 8.3579 8.3579 8.3579 8.3579 8.8402 8.8402 8.8402 8.8402 10.0191 10.0191 10.0191 10.0191 12.0774 12.0774 12.0774 12.0774 13.2884 13.2884 13.2884 13.2884 13.9151 13.9151 13.9151 13.9151 14.0328 14.0328 14.0329 14.0329 15.0289 15.0289 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 0.9540 0.9540 0.9539 0.9539 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 ( 7976 PWs) bands (ev): -43.8959 -43.8959 -43.8575 -43.8575 -20.6120 -20.6120 -20.5846 -20.5846 -20.0328 -20.0328 -19.9914 -19.9914 -19.9166 -19.9166 -19.6417 -19.6417 5.3648 5.3648 5.9264 5.9264 6.8095 6.8095 6.8353 6.8353 7.0158 7.0158 7.2320 7.2320 7.7711 7.7711 8.2000 8.2000 8.3260 8.3260 8.4629 8.4629 8.6589 8.6589 8.6632 8.6632 10.0142 10.0142 11.1831 11.1831 11.4869 11.4869 11.6837 11.6837 12.1715 12.1715 12.2995 12.2995 12.8441 12.8441 13.8724 13.8724 13.9101 13.9101 14.3302 14.3302 14.7153 14.7153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1890 ( 8008 PWs) bands (ev): -43.8903 -43.8903 -43.8631 -43.8631 -20.6046 -20.6046 -20.5859 -20.5859 -20.0268 -20.0268 -19.9975 -19.9975 -19.8806 -19.8806 -19.6856 -19.6856 5.5562 5.5562 6.0384 6.0384 6.6624 6.6624 6.7890 6.7890 7.1357 7.1357 7.3593 7.3593 7.7351 7.7351 8.0508 8.0508 8.3633 8.3633 8.4737 8.4737 8.4920 8.4920 8.7504 8.7504 9.4345 9.4345 10.2350 10.2350 11.6013 11.6013 11.7495 11.7495 12.6435 12.6435 13.1164 13.1164 13.3598 13.3598 13.8931 13.8931 14.0027 14.0027 14.2055 14.2055 14.5004 14.5004 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 0.0986 0.0986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3781 ( 8004 PWs) bands (ev): -43.8768 -43.8768 -43.8767 -43.8767 -20.5923 -20.5923 -20.5922 -20.5922 -20.0122 -20.0122 -20.0121 -20.0121 -19.7872 -19.7872 -19.7871 -19.7871 5.9644 5.9644 5.9644 5.9644 6.6444 6.6444 6.6444 6.6444 7.4496 7.4496 7.4496 7.4496 7.6295 7.6295 7.6295 7.6295 8.4158 8.4158 8.4158 8.4158 8.6676 8.6676 8.6676 8.6676 9.3378 9.3378 9.3378 9.3378 11.7654 11.7654 11.7654 11.7654 13.2709 13.2709 13.2710 13.2710 13.9812 13.9812 13.9813 13.9813 14.0197 14.0197 14.0198 14.0198 14.4630 14.4630 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 0.9869 0.9869 0.9868 0.9868 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 ( 7970 PWs) bands (ev): -43.8960 -43.8960 -43.8576 -43.8576 -20.6114 -20.6114 -20.5834 -20.5834 -20.0309 -20.0309 -19.9901 -19.9901 -19.9168 -19.9168 -19.6414 -19.6414 4.3567 4.3567 5.9526 5.9526 6.6693 6.6693 6.7625 6.7625 6.9630 6.9630 7.6278 7.6278 7.8311 7.8311 7.9530 7.9530 8.2152 8.2152 8.4804 8.4804 8.6560 8.6560 9.1553 9.1553 10.5985 10.5985 10.9612 10.9612 11.1606 11.1606 11.7305 11.7305 12.6275 12.6275 12.8956 12.8956 13.3052 13.3052 14.1797 14.1797 14.3419 14.3419 14.7491 14.7491 15.0543 15.0543 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 0.8577 0.8577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1890 ( 7998 PWs) bands (ev): -43.8904 -43.8904 -43.8632 -43.8632 -20.6039 -20.6039 -20.5847 -20.5847 -20.0250 -20.0250 -19.9961 -19.9961 -19.8809 -19.8809 -19.6855 -19.6855 4.6247 4.6247 5.9143 5.9143 6.6270 6.6270 6.6864 6.6864 6.9491 6.9491 7.2583 7.2583 7.8573 7.8573 7.9603 7.9603 8.1674 8.1674 8.4955 8.4955 8.5896 8.5896 9.1965 9.1965 9.9874 9.9874 11.1761 11.1761 11.5579 11.5579 12.3485 12.3485 12.7387 12.7387 13.0534 13.0534 13.3478 13.3478 14.1510 14.1510 14.2442 14.2442 14.4389 14.4389 15.1767 15.1767 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 0.2086 0.2086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3781 ( 7994 PWs) bands (ev): -43.8769 -43.8769 -43.8768 -43.8768 -20.5915 -20.5915 -20.5910 -20.5910 -20.0108 -20.0108 -20.0103 -20.0103 -19.7872 -19.7872 -19.7871 -19.7871 5.3175 5.3175 5.3426 5.3426 6.5550 6.5550 6.6373 6.6373 6.9325 6.9325 7.0964 7.0964 7.8335 7.8335 7.8531 7.8531 8.2749 8.2749 8.3784 8.3784 8.7794 8.7794 8.8749 8.8749 10.4721 10.4721 10.5274 10.5274 12.0104 12.0104 12.2151 12.2151 13.3396 13.3396 13.3469 13.3469 13.7131 13.7131 13.7686 13.7686 14.2116 14.2116 14.2224 14.2224 15.4184 15.4184 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 0.3259 0.3259 0.2198 0.2198 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 ( 8006 PWs) bands (ev): -43.8959 -43.8959 -43.8575 -43.8575 -20.6120 -20.6120 -20.5846 -20.5846 -20.0328 -20.0328 -19.9914 -19.9914 -19.9166 -19.9166 -19.6417 -19.6417 5.2600 5.2600 5.9922 5.9922 6.7386 6.7386 6.8481 6.8481 7.0033 7.0033 7.5180 7.5180 7.7940 7.7940 8.1038 8.1038 8.3259 8.3259 8.4309 8.4309 8.6834 8.6834 8.8163 8.8163 9.9798 9.9798 10.8028 10.8028 11.0594 11.0594 11.6593 11.6593 12.1704 12.1704 12.5700 12.5700 13.0166 13.0166 13.7982 13.7982 14.1168 14.1168 14.4784 14.4784 14.9185 14.9185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1890 ( 8004 PWs) bands (ev): -43.8903 -43.8903 -43.8631 -43.8631 -20.6046 -20.6046 -20.5859 -20.5859 -20.0268 -20.0268 -19.9975 -19.9975 -19.8806 -19.8806 -19.6857 -19.6857 5.4821 5.4821 6.1108 6.1108 6.6778 6.6778 6.8105 6.8105 6.9970 6.9970 7.4252 7.4252 7.7636 7.7636 8.0613 8.0613 8.2176 8.2176 8.4520 8.4520 8.6554 8.6554 8.9604 8.9604 9.5497 9.5497 10.1623 10.1623 10.9678 10.9678 11.8806 11.8806 12.7538 12.7538 12.9953 12.9953 13.3076 13.3076 13.9112 13.9112 13.9765 13.9765 14.4444 14.4444 14.7606 14.7606 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 0.8354 0.8354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3781 ( 8016 PWs) bands (ev): -43.8768 -43.8768 -43.8767 -43.8767 -20.5927 -20.5927 -20.5917 -20.5917 -20.0127 -20.0127 -20.0116 -20.0116 -19.7872 -19.7872 -19.7871 -19.7871 5.9320 5.9320 6.0762 6.0762 6.5894 6.5894 6.7040 6.7040 7.0073 7.0073 7.3481 7.3481 7.6903 7.6903 7.9278 7.9278 8.2533 8.2533 8.3515 8.3515 8.8161 8.8161 9.0605 9.0605 9.3659 9.3659 9.4815 9.4815 11.3631 11.3631 11.5416 11.5416 13.3445 13.3445 13.3501 13.3501 13.6098 13.6098 13.6325 13.6325 14.3231 14.3231 14.3280 14.3280 14.6345 14.6349 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 0.2518 0.2518 0.1823 0.1823 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 ( 8004 PWs) bands (ev): -43.8958 -43.8958 -43.8575 -43.8575 -20.6122 -20.6122 -20.5850 -20.5850 -20.0334 -20.0334 -19.9918 -19.9918 -19.9165 -19.9165 -19.6418 -19.6418 5.7093 5.7093 5.9251 5.9251 6.8345 6.8345 6.8549 6.8549 7.0084 7.0084 7.5731 7.5731 7.9879 7.9879 8.0045 8.0045 8.2629 8.2629 8.3655 8.3655 8.8169 8.8169 8.8917 8.8917 9.2903 9.2903 10.5382 10.5382 10.6614 10.6614 12.0413 12.0413 12.0458 12.0458 12.5515 12.5515 13.0936 13.0936 13.8122 13.8122 13.8538 13.8538 14.9274 14.9274 14.9407 14.9407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1890 ( 7992 PWs) bands (ev): -43.8902 -43.8902 -43.8631 -43.8631 -20.6049 -20.6049 -20.5862 -20.5862 -20.0274 -20.0274 -19.9979 -19.9979 -19.8806 -19.8806 -19.6857 -19.6857 5.8851 5.8851 6.1436 6.1436 6.8229 6.8229 6.9004 6.9004 6.9473 6.9473 7.4239 7.4239 7.8301 7.8301 7.9212 7.9212 8.2043 8.2043 8.3691 8.3691 8.7601 8.7601 8.9027 8.9027 9.7344 9.7344 9.9369 9.9369 10.0571 10.0571 11.9221 11.9221 12.7277 12.7277 12.7780 12.7780 13.4177 13.4177 13.8246 13.8246 13.8521 13.8521 14.8025 14.8025 14.8052 14.8052 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3781 ( 8028 PWs) bands (ev): -43.8768 -43.8768 -43.8766 -43.8766 -20.5933 -20.5933 -20.5918 -20.5918 -20.0135 -20.0135 -20.0119 -20.0119 -19.7872 -19.7872 -19.7871 -19.7871 6.1459 6.1459 6.6395 6.6395 6.6507 6.6507 6.7378 6.7378 6.9528 6.9528 7.2686 7.2686 7.5978 7.5978 7.7999 7.7999 8.2053 8.2053 8.2740 8.2740 8.9139 8.9139 9.1445 9.1445 9.1692 9.1692 9.5885 9.5885 10.7836 10.7836 10.9499 10.9499 13.3809 13.3809 13.3938 13.3938 13.5936 13.5936 13.5946 13.5946 14.2014 14.2014 14.2307 14.2307 14.6883 14.6883 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 0.0226 0.0226 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1890 ( 7982 PWs) bands (ev): -43.8905 -43.8905 -43.8633 -43.8633 -20.6031 -20.6031 -20.5835 -20.5835 -20.0232 -20.0232 -19.9947 -19.9947 -19.8811 -19.8811 -19.6853 -19.6853 4.0567 4.0567 5.6579 5.6579 6.5724 6.5724 6.6616 6.6616 6.9280 6.9280 7.2540 7.2540 7.7747 7.7747 7.8580 7.8580 8.1553 8.1553 8.4390 8.4390 8.5022 8.5022 9.0232 9.0232 10.7578 10.7578 11.9133 11.9133 12.3392 12.3392 12.6024 12.6024 12.9769 12.9769 13.0527 13.0527 13.7892 13.7892 14.1286 14.1286 14.4766 14.4766 14.5903 14.5903 15.7604 15.7605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1890 ( 7998 PWs) bands (ev): -43.8904 -43.8904 -43.8632 -43.8632 -20.6041 -20.6041 -20.5851 -20.5851 -20.0256 -20.0256 -19.9966 -19.9966 -19.8808 -19.8808 -19.6855 -19.6855 4.8755 4.8755 5.9615 5.9615 6.6428 6.6428 6.7242 6.7242 6.9961 6.9961 7.2863 7.2863 7.8682 7.8682 7.9584 7.9584 8.2350 8.2350 8.4766 8.4766 8.5975 8.5975 9.1780 9.1780 9.5882 9.5882 10.8949 10.8949 11.8127 11.8127 12.0584 12.0584 12.5758 12.5758 13.0103 13.0103 13.4992 13.4992 14.1409 14.1409 14.1592 14.1592 14.2043 14.2043 14.9686 14.9686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1890 ( 8004 PWs) bands (ev): -43.8903 -43.8903 -43.8631 -43.8631 -20.6046 -20.6046 -20.5859 -20.5859 -20.0268 -20.0268 -19.9975 -19.9975 -19.8806 -19.8806 -19.6857 -19.6857 5.4821 5.4821 6.1108 6.1108 6.6778 6.6778 6.8105 6.8105 6.9970 6.9970 7.4252 7.4252 7.7636 7.7636 8.0613 8.0613 8.2176 8.2176 8.4520 8.4520 8.6554 8.6554 8.9604 8.9604 9.5497 9.5497 10.1623 10.1623 10.9678 10.9678 11.8806 11.8806 12.7537 12.7537 12.9953 12.9953 13.3076 13.3076 13.9111 13.9111 13.9766 13.9766 14.4445 14.4445 14.7606 14.7606 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 0.8353 0.8353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3297 ev ! total energy = -411.25826746 Ry Harris-Foulkes estimate = -411.25826747 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.55523367 Ry hartree contribution = 78.69112680 Ry xc contribution = -97.45938339 Ry ewald contribution = -302.93414645 Ry smearing contrib. (-TS) = -0.00063075 Ry convergence has been achieved in 16 iterations Writing output data file TiAlAu.save init_run : 1.45s CPU 1.54s WALL ( 1 calls) electrons : 84.77s CPU 85.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.15s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 72.23s CPU 73.21s WALL ( 16 calls) sum_band : 10.53s CPU 10.65s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.10s CPU 0.10s WALL ( 17 calls) newd : 1.84s CPU 1.88s WALL ( 17 calls) mix_rho : 0.09s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.36s WALL ( 792 calls) cegterg : 67.14s CPU 67.92s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.69s CPU 1.71s WALL ( 384 calls) addusdens : 1.14s CPU 1.17s WALL ( 16 calls) Called by *egterg: h_psi : 40.19s CPU 40.73s WALL ( 2075 calls) s_psi : 3.01s CPU 2.98s WALL ( 2075 calls) g_psi : 0.12s CPU 0.13s WALL ( 1667 calls) cdiaghg : 15.92s CPU 16.24s WALL ( 2051 calls) cegterg:over : 2.99s CPU 2.90s WALL ( 1667 calls) cegterg:upda : 2.82s CPU 2.79s WALL ( 1667 calls) cegterg:last : 0.94s CPU 0.92s WALL ( 417 calls) cdiaghg:chol : 0.92s CPU 0.94s WALL ( 2051 calls) cdiaghg:inve : 0.65s CPU 0.62s WALL ( 2051 calls) cdiaghg:para : 1.01s CPU 1.04s WALL ( 4102 calls) Called by h_psi: h_psi:vloc : 32.74s CPU 33.21s WALL ( 2075 calls) h_psi:vnl : 7.28s CPU 7.36s WALL ( 2075 calls) add_vuspsi : 3.99s CPU 3.99s WALL ( 2075 calls) General routines calbec : 4.38s CPU 4.47s WALL ( 2459 calls) fft : 0.22s CPU 0.20s WALL ( 511 calls) ffts : 0.03s CPU 0.03s WALL ( 132 calls) fftw : 35.32s CPU 35.84s WALL ( 324924 calls) interpolate : 0.09s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 12.98s CPU 13.45s WALL ( 325567 calls) PWSCF : 1m29.99s CPU 1m32.45s WALL This run was terminated on: 18:36:29 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=