Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:32: 3 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 Sn.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 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 62 61 16 3144 3007 440 Max 63 62 18 3153 3030 449 Sum 2263 2221 613 113373 108649 15963 bravais-lattice index = 14 lattice parameter (alat) = 8.8265 a.u. unit-cell volume = 769.7166 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 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)= 8.826532 celldm(2)= 1.000000 celldm(3)= 1.292498 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 1.292498 ) 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 0.773696 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 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 Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 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 0.1934239), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3868478), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1934239), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3868478), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1934239), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3868478), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1934239), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3868478), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1934239), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3868478), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1934239), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3868478), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1934239), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3868478), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1934239), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1934239), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1934239), 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: 113373 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 108649 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 780, 68) NL pseudopotentials 0.98 Mb ( 390, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3146) G-vector shells 0.01 Mb ( 1558) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 780, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 55.98838, renormalised to 56.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 64.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 22.5 secs total energy = -525.74326544 Ry Harris-Foulkes estimate = -526.06144369 Ry estimated scf accuracy < 0.42411659 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 3.6 total cpu time spent up to now is 32.1 secs total energy = -525.84240733 Ry Harris-Foulkes estimate = -526.12050524 Ry estimated scf accuracy < 0.55077234 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.8 secs total energy = -525.94604203 Ry Harris-Foulkes estimate = -525.94686804 Ry estimated scf accuracy < 0.00213037 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.80E-06, avg # of iterations = 6.9 total cpu time spent up to now is 53.1 secs total energy = -525.95091968 Ry Harris-Foulkes estimate = -525.95139629 Ry estimated scf accuracy < 0.00114096 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 2.1 total cpu time spent up to now is 59.9 secs total energy = -525.95090793 Ry Harris-Foulkes estimate = -525.95099595 Ry estimated scf accuracy < 0.00015470 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 4.0 total cpu time spent up to now is 69.2 secs total energy = -525.95097620 Ry Harris-Foulkes estimate = -525.95098747 Ry estimated scf accuracy < 0.00002642 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.6 secs total energy = -525.95097945 Ry Harris-Foulkes estimate = -525.95098002 Ry estimated scf accuracy < 0.00000121 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 4.0 total cpu time spent up to now is 86.4 secs total energy = -525.95098006 Ry Harris-Foulkes estimate = -525.95098008 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-11, avg # of iterations = 2.2 total cpu time spent up to now is 94.7 secs total energy = -525.95098007 Ry Harris-Foulkes estimate = -525.95098008 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 102.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13603 PWs) bands (ev): -35.9477 -35.9477 -35.9407 -35.9407 -11.3521 -11.3521 -11.3402 -11.3402 -11.3105 -11.3105 -11.3058 -11.3058 -10.3263 -10.3263 -10.3174 -10.3174 -10.2994 -10.2994 -10.2764 -10.2764 -10.2750 -10.2750 -10.2744 -10.2744 0.4874 0.4874 2.3684 2.3684 4.5348 4.5348 4.5718 4.5718 5.0593 5.0593 5.6030 5.6030 5.6533 5.6533 5.7359 5.7359 6.3514 6.3514 6.5524 6.5524 6.7254 6.7254 6.8370 6.8370 7.6266 7.6266 10.8982 10.8982 10.9579 10.9579 11.3745 11.3745 12.7405 12.7405 13.0589 13.0589 13.2103 13.2103 13.8561 13.8561 13.9480 13.9480 14.4367 14.4367 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 0.9622 0.9622 0.2402 0.2402 0.0000 0.0000 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 0.1934 ( 13591 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3493 -11.3493 -11.3409 -11.3409 -11.3098 -11.3098 -11.3065 -11.3065 -10.3241 -10.3241 -10.3179 -10.3179 -10.2958 -10.2958 -10.2795 -10.2795 -10.2743 -10.2743 -10.2737 -10.2737 0.7378 0.7378 2.1163 2.1163 4.5229 4.5229 4.5516 4.5516 4.9793 4.9793 5.1822 5.1822 5.6223 5.6223 5.6339 5.6339 6.3741 6.3741 6.4113 6.4113 6.4604 6.4604 6.6737 6.6737 9.5236 9.5236 10.9659 10.9659 11.2615 11.2615 11.7230 11.7230 11.8787 11.8787 12.9629 12.9629 13.2694 13.2694 13.4739 13.4739 13.8411 13.8411 14.7390 14.7390 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 0.1490 0.1490 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3868 ( 13608 PWs) bands (ev): -35.9442 -35.9442 -35.9442 -35.9442 -11.3441 -11.3441 -11.3441 -11.3441 -11.3081 -11.3081 -11.3081 -11.3081 -10.3202 -10.3202 -10.3202 -10.3202 -10.2875 -10.2875 -10.2875 -10.2875 -10.2733 -10.2733 -10.2733 -10.2733 1.4053 1.4053 1.4053 1.4053 4.5215 4.5215 4.5215 4.5215 4.8958 4.8958 4.8958 4.8958 5.5669 5.5669 5.5669 5.5669 6.3858 6.3858 6.3858 6.3858 6.5467 6.5467 6.5467 6.5467 11.1595 11.1595 11.1595 11.1595 11.8892 11.8892 11.8892 11.8892 12.5876 12.5876 12.5876 12.5876 12.6345 12.6345 12.6345 12.6345 14.0479 14.0479 14.0480 14.1016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 13621 PWs) bands (ev): -35.9477 -35.9477 -35.9407 -35.9407 -11.3509 -11.3509 -11.3403 -11.3403 -11.3119 -11.3119 -11.3076 -11.3076 -10.3252 -10.3252 -10.3174 -10.3174 -10.2985 -10.2985 -10.2789 -10.2789 -10.2764 -10.2764 -10.2751 -10.2751 0.7043 0.7043 2.5044 2.5044 4.5793 4.5793 4.6050 4.6050 5.0332 5.0332 5.5844 5.5844 5.6600 5.6600 5.7027 5.7027 6.3206 6.3206 6.5077 6.5077 6.5683 6.5683 7.3571 7.3571 7.6372 7.6372 8.8681 8.8681 10.1457 10.1457 11.5862 11.5862 11.9898 11.9898 12.5641 12.5641 13.2113 13.2113 14.0950 14.0950 14.5686 14.5686 14.9684 14.9684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1934 ( 13586 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3484 -11.3484 -11.3408 -11.3408 -11.3112 -11.3112 -11.3082 -11.3082 -10.3230 -10.3230 -10.3174 -10.3174 -10.2955 -10.2955 -10.2812 -10.2812 -10.2759 -10.2759 -10.2751 -10.2751 0.9547 0.9547 2.2913 2.2913 4.5622 4.5622 4.5785 4.5785 4.9617 4.9617 5.1182 5.1182 5.6483 5.6483 5.6709 5.6709 6.2825 6.2825 6.3983 6.3983 6.5100 6.5100 6.7757 6.7757 9.0061 9.0061 9.6896 9.6896 10.4041 10.4041 10.5870 10.5870 12.1210 12.1210 12.4526 12.4526 13.3094 13.3094 14.2121 14.2121 14.7028 14.7028 15.2090 15.2090 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 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 0.1925-0.3868 ( 13580 PWs) bands (ev): -35.9442 -35.9442 -35.9442 -35.9442 -11.3436 -11.3436 -11.3436 -11.3436 -11.3096 -11.3096 -11.3096 -11.3096 -10.3192 -10.3192 -10.3192 -10.3192 -10.2881 -10.2881 -10.2881 -10.2881 -10.2750 -10.2750 -10.2750 -10.2750 1.6172 1.6172 1.6172 1.6172 4.5472 4.5472 4.5472 4.5472 4.8705 4.8705 4.8705 4.8705 5.5860 5.5860 5.5860 5.5860 6.3393 6.3393 6.3393 6.3393 6.5911 6.5911 6.5911 6.5911 9.5367 9.5367 9.5367 9.5367 11.3200 11.3200 11.3200 11.3200 12.2357 12.2357 12.2357 12.2357 13.0563 13.0563 13.0563 13.0563 15.0025 15.0026 15.0026 15.0026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13599 PWs) bands (ev): -35.9477 -35.9477 -35.9406 -35.9406 -11.3481 -11.3481 -11.3408 -11.3408 -11.3145 -11.3145 -11.3115 -11.3115 -10.3228 -10.3228 -10.3177 -10.3177 -10.2962 -10.2962 -10.2845 -10.2845 -10.2793 -10.2793 -10.2765 -10.2765 1.2749 1.2749 2.7073 2.7073 4.6718 4.6718 4.7567 4.7567 4.9877 4.9877 5.4036 5.4036 5.6536 5.6536 5.9010 5.9010 6.2518 6.2518 6.4660 6.4660 6.5928 6.5928 7.0128 7.0128 7.7179 7.7179 8.3186 8.3186 8.9163 8.9163 9.3976 9.3976 11.4137 11.4137 11.9648 11.9648 12.1240 12.1240 14.1706 14.1706 15.9546 15.9546 16.3291 16.3291 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 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 0.1934 ( 13577 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3460 -11.3460 -11.3409 -11.3409 -11.3140 -11.3140 -11.3118 -11.3118 -10.3208 -10.3208 -10.3165 -10.3165 -10.2945 -10.2945 -10.2857 -10.2857 -10.2791 -10.2791 -10.2771 -10.2771 1.5210 1.5210 2.6380 2.6380 4.5997 4.5997 4.7054 4.7054 4.9407 4.9407 5.0736 5.0736 5.6276 5.6276 5.8000 5.8000 6.1832 6.1832 6.3709 6.3709 6.5470 6.5470 6.9246 6.9246 7.2957 7.2957 8.4319 8.4319 9.3076 9.3076 10.3473 10.3473 11.2974 11.2974 12.0950 12.0950 12.6466 12.6466 14.3066 14.3066 16.0056 16.0056 16.5381 16.5382 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 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 0.3849-0.3868 ( 13554 PWs) bands (ev): -35.9442 -35.9442 -35.9442 -35.9442 -11.3425 -11.3425 -11.3425 -11.3425 -11.3128 -11.3128 -11.3128 -11.3128 -10.3171 -10.3171 -10.3171 -10.3171 -10.2898 -10.2898 -10.2898 -10.2898 -10.2782 -10.2782 -10.2782 -10.2782 2.1453 2.1453 2.1453 2.1453 4.5613 4.5613 4.5613 4.5613 4.8906 4.8906 4.8906 4.8906 5.6067 5.6067 5.6067 5.6067 6.2552 6.2552 6.2552 6.2552 6.6445 6.6445 6.6445 6.6445 7.6968 7.6968 7.6968 7.6968 10.2403 10.2403 10.2403 10.2403 12.2163 12.2163 12.2163 12.2163 13.5425 13.5425 13.5425 13.5425 16.3725 16.3725 16.3725 16.3725 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 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 ( 13574 PWs) bands (ev): -35.9477 -35.9477 -35.9406 -35.9406 -11.3460 -11.3460 -11.3417 -11.3417 -11.3155 -11.3155 -11.3138 -11.3138 -10.3213 -10.3213 -10.3181 -10.3181 -10.2935 -10.2935 -10.2888 -10.2888 -10.2808 -10.2808 -10.2773 -10.2773 1.7288 1.7288 2.6623 2.6623 4.8662 4.8662 4.9116 4.9116 4.9417 4.9417 5.0572 5.0572 5.7612 5.7612 6.0354 6.0354 6.2560 6.2560 6.3771 6.3771 6.5518 6.5518 6.6732 6.6732 7.9047 7.9047 8.1290 8.1290 8.3474 8.3474 8.9470 8.9470 10.7441 10.7441 11.5404 11.5404 11.9672 11.9672 14.0693 14.0693 15.9243 15.9243 16.2983 16.2983 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 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 0.1934 ( 13604 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3444 -11.3444 -11.3414 -11.3414 -11.3151 -11.3151 -11.3139 -11.3139 -10.3196 -10.3196 -10.3161 -10.3161 -10.2930 -10.2930 -10.2892 -10.2892 -10.2807 -10.2807 -10.2779 -10.2779 1.9615 1.9615 2.7256 2.7256 4.6257 4.6257 4.8174 4.8174 4.9746 4.9746 5.1350 5.1350 5.5289 5.5289 5.7648 5.7648 6.2224 6.2224 6.3280 6.3280 6.5449 6.5449 6.6733 6.6733 7.1755 7.1755 7.3853 7.3853 8.8030 8.8030 10.8328 10.8328 10.9658 10.9658 11.8994 11.8994 12.0852 12.0852 14.0093 14.0093 16.4120 16.4120 17.0185 17.0185 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 0.9997 0.9997 0.1503 0.1503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3868 ( 13572 PWs) bands (ev): -35.9442 -35.9442 -35.9442 -35.9442 -11.3419 -11.3419 -11.3419 -11.3419 -11.3144 -11.3144 -11.3144 -11.3144 -10.3160 -10.3160 -10.3160 -10.3160 -10.2909 -10.2909 -10.2909 -10.2909 -10.2796 -10.2796 -10.2796 -10.2796 2.5007 2.5007 2.5007 2.5007 4.5411 4.5411 4.5411 4.5411 5.0803 5.0803 5.0803 5.0803 5.3820 5.3820 5.3820 5.3820 6.2448 6.2448 6.2448 6.2448 6.5988 6.5988 6.5988 6.5988 7.0319 7.0319 7.0319 7.0319 9.7934 9.7934 9.7934 9.7934 12.2132 12.2132 12.2132 12.2132 14.0342 14.0342 14.0342 14.0342 15.5970 15.5970 15.5970 15.5970 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 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 ( 13586 PWs) bands (ev): -35.9477 -35.9477 -35.9406 -35.9406 -11.3489 -11.3489 -11.3406 -11.3406 -11.3139 -11.3139 -11.3104 -11.3104 -10.3234 -10.3234 -10.3176 -10.3176 -10.2969 -10.2969 -10.2829 -10.2829 -10.2777 -10.2777 -10.2771 -10.2771 1.1064 1.1064 2.6734 2.6734 4.6517 4.6517 4.6858 4.6858 5.0023 5.0023 5.4663 5.4663 5.6633 5.6633 5.8561 5.8561 6.2476 6.2476 6.4885 6.4885 6.5681 6.5681 7.3238 7.3238 7.8110 7.8110 8.1251 8.1251 8.8235 8.8235 10.2163 10.2163 11.2632 11.2632 11.9909 11.9909 12.8836 12.8836 14.3822 14.3822 15.7674 15.7674 15.8064 15.8064 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 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 0.1934 ( 13578 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3467 -11.3467 -11.3408 -11.3408 -11.3133 -11.3133 -11.3108 -11.3108 -10.3213 -10.3213 -10.3168 -10.3168 -10.2948 -10.2948 -10.2842 -10.2842 -10.2780 -10.2780 -10.2771 -10.2771 1.3547 1.3547 2.5571 2.5571 4.6032 4.6032 4.6391 4.6391 4.9420 4.9420 5.0728 5.0728 5.6587 5.6587 5.7905 5.7905 6.1547 6.1547 6.4121 6.4121 6.5357 6.5357 6.9055 6.9055 7.7505 7.7505 8.9517 8.9517 9.3459 9.3459 9.9714 9.9714 11.0581 11.0581 13.0482 13.0482 13.3768 13.3768 14.4803 14.4803 15.3005 15.3005 15.5553 15.5553 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3868 ( 13574 PWs) bands (ev): -35.9442 -35.9442 -35.9442 -35.9442 -11.3430 -11.3430 -11.3426 -11.3426 -11.3122 -11.3122 -11.3117 -11.3117 -10.3180 -10.3180 -10.3174 -10.3174 -10.2898 -10.2898 -10.2887 -10.2887 -10.2781 -10.2781 -10.2770 -10.2770 1.9900 1.9900 2.0014 2.0014 4.5366 4.5366 4.5756 4.5756 4.8387 4.8387 4.9006 4.9006 5.6185 5.6185 5.6353 5.6353 6.1786 6.1786 6.3797 6.3797 6.5770 6.5770 6.6900 6.6900 8.2312 8.2312 8.2346 8.2346 9.8129 9.8129 10.0734 10.0734 12.8067 12.8067 12.8254 12.8254 13.7676 13.7676 13.9246 13.9246 14.9411 14.9411 15.1247 15.1247 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 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 ( 13581 PWs) bands (ev): -35.9477 -35.9477 -35.9406 -35.9406 -11.3460 -11.3460 -11.3417 -11.3417 -11.3157 -11.3157 -11.3135 -11.3135 -10.3213 -10.3213 -10.3181 -10.3181 -10.2938 -10.2938 -10.2875 -10.2875 -10.2808 -10.2808 -10.2782 -10.2782 1.7274 1.7274 2.6528 2.6528 4.7941 4.7941 4.8530 4.8530 4.9776 4.9776 5.2866 5.2866 5.6685 5.6685 6.1097 6.1097 6.2301 6.2301 6.4370 6.4370 6.5785 6.5785 6.6720 6.6720 7.6928 7.6928 7.9032 7.9032 8.7108 8.7108 8.9533 8.9533 10.2342 10.2342 10.9312 10.9312 13.0819 13.0819 15.5197 15.5197 15.6387 15.6387 16.1360 16.1360 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 0.6912 0.6912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1934 ( 13595 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3445 -11.3445 -11.3413 -11.3413 -11.3153 -11.3153 -11.3137 -11.3137 -10.3194 -10.3194 -10.3163 -10.3163 -10.2931 -10.2931 -10.2881 -10.2881 -10.2810 -10.2810 -10.2785 -10.2785 1.9609 1.9609 2.7178 2.7178 4.6397 4.6397 4.7747 4.7747 4.9231 4.9231 5.2023 5.2023 5.5113 5.5113 5.8647 5.8647 6.1538 6.1538 6.4023 6.4023 6.5334 6.5334 6.8079 6.8079 7.1282 7.1282 7.7253 7.7253 8.2709 8.2709 9.7204 9.7204 10.9811 10.9811 12.4830 12.4830 13.2991 13.2991 14.9784 14.9784 16.0276 16.0276 16.2827 16.2827 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 0.0543 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3868 ( 13582 PWs) bands (ev): -35.9442 -35.9442 -35.9442 -35.9442 -11.3424 -11.3424 -11.3415 -11.3415 -11.3148 -11.3148 -11.3139 -11.3139 -10.3167 -10.3167 -10.3154 -10.3154 -10.2917 -10.2917 -10.2893 -10.2893 -10.2811 -10.2811 -10.2791 -10.2791 2.4802 2.4802 2.5218 2.5218 4.4518 4.4518 4.5803 4.5803 4.8771 4.8771 5.1274 5.1274 5.4429 5.4429 5.5767 5.5767 6.1254 6.1254 6.3801 6.3801 6.5463 6.5463 6.7995 6.7995 7.0702 7.0702 7.2800 7.2800 8.9138 8.9138 9.0759 9.0759 13.2784 13.2784 13.2868 13.2868 14.2626 14.2626 14.3682 14.3682 15.6758 15.6758 15.7156 15.7156 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 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 ( 13596 PWs) bands (ev): -35.9477 -35.9477 -35.9406 -35.9406 -11.3441 -11.3441 -11.3430 -11.3430 -11.3165 -11.3165 -11.3145 -11.3145 -10.3204 -10.3204 -10.3185 -10.3185 -10.2920 -10.2920 -10.2882 -10.2882 -10.2831 -10.2831 -10.2790 -10.2790 2.2686 2.2686 2.2977 2.2977 4.8733 4.8733 4.9383 4.9383 4.9387 4.9387 5.2990 5.2990 5.7603 5.7603 6.1619 6.1619 6.2260 6.2260 6.3867 6.3867 6.6482 6.6482 6.6935 6.6935 6.8679 6.8679 8.3897 8.3897 8.4367 8.4367 8.9393 8.9393 9.7811 9.7811 10.0042 10.0042 14.8553 14.8553 15.0859 15.0859 15.3195 15.3195 17.3916 17.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1934 ( 13581 PWs) bands (ev): -35.9467 -35.9467 -35.9416 -35.9416 -11.3432 -11.3432 -11.3420 -11.3420 -11.3161 -11.3161 -11.3145 -11.3145 -10.3185 -10.3185 -10.3165 -10.3165 -10.2921 -10.2921 -10.2885 -10.2885 -10.2829 -10.2829 -10.2794 -10.2794 2.4465 2.4465 2.4929 2.4929 4.6923 4.6923 4.8124 4.8124 4.9300 4.9300 5.2489 5.2489 5.5381 5.5381 5.8108 5.8108 6.1887 6.1887 6.3834 6.3834 6.5581 6.5581 6.7309 6.7309 7.2808 7.2808 7.5338 7.5338 7.6309 7.6309 8.7578 8.7578 11.6579 11.6579 11.7628 11.7628 15.1173 15.1173 15.3708 15.3708 15.8430 15.8430 16.6837 16.6837 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 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 0.5774-0.3868 ( 13578 PWs) bands (ev): -35.9442 -35.9442 -35.9442 -35.9442 -11.3423 -11.3423 -11.3410 -11.3410 -11.3158 -11.3158 -11.3145 -11.3145 -10.3164 -10.3164 -10.3145 -10.3145 -10.2924 -10.2924 -10.2886 -10.2886 -10.2828 -10.2828 -10.2799 -10.2799 2.6825 2.6825 2.7656 2.7656 4.3663 4.3663 4.5522 4.5522 4.9169 4.9169 5.2010 5.2010 5.3349 5.3349 5.5674 5.5674 6.1398 6.1398 6.3810 6.3810 6.5702 6.5702 6.8171 6.8171 7.1293 7.1293 7.1584 7.1584 8.1544 8.1544 8.1686 8.1686 14.1150 14.1150 14.2603 14.2603 14.6906 14.6906 14.7346 14.7346 16.2406 16.2406 16.3419 16.3419 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 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 0.1925-0.1934 ( 13586 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3484 -11.3484 -11.3408 -11.3408 -11.3112 -11.3112 -11.3082 -11.3082 -10.3230 -10.3230 -10.3174 -10.3174 -10.2955 -10.2955 -10.2812 -10.2812 -10.2759 -10.2759 -10.2751 -10.2751 0.9547 0.9547 2.2913 2.2913 4.5622 4.5622 4.5785 4.5785 4.9617 4.9617 5.1182 5.1182 5.6483 5.6483 5.6709 5.6709 6.2825 6.2825 6.3983 6.3983 6.5100 6.5100 6.7757 6.7757 9.0061 9.0061 9.6896 9.6896 10.4041 10.4041 10.5870 10.5870 12.1210 12.1210 12.4526 12.4526 13.3094 13.3094 14.2121 14.2121 14.7028 14.7028 15.2090 15.2090 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 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 0.3849-0.1934 ( 13577 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3460 -11.3460 -11.3409 -11.3409 -11.3140 -11.3140 -11.3118 -11.3118 -10.3208 -10.3208 -10.3165 -10.3165 -10.2945 -10.2945 -10.2857 -10.2857 -10.2791 -10.2791 -10.2771 -10.2771 1.5210 1.5210 2.6380 2.6380 4.5997 4.5997 4.7054 4.7054 4.9407 4.9407 5.0736 5.0736 5.6276 5.6276 5.8000 5.8000 6.1832 6.1832 6.3709 6.3709 6.5470 6.5470 6.9246 6.9246 7.2957 7.2957 8.4319 8.4319 9.3076 9.3076 10.3473 10.3473 11.2974 11.2974 12.0950 12.0950 12.6466 12.6466 14.3066 14.3066 16.0056 16.0056 16.5382 16.5382 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 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 0.4811-0.1934 ( 13595 PWs) bands (ev): -35.9467 -35.9467 -35.9417 -35.9417 -11.3445 -11.3445 -11.3413 -11.3413 -11.3153 -11.3153 -11.3137 -11.3137 -10.3194 -10.3194 -10.3163 -10.3163 -10.2931 -10.2931 -10.2881 -10.2881 -10.2810 -10.2810 -10.2785 -10.2785 1.9609 1.9609 2.7178 2.7178 4.6397 4.6397 4.7747 4.7747 4.9231 4.9231 5.2023 5.2023 5.5113 5.5113 5.8647 5.8647 6.1538 6.1538 6.4023 6.4023 6.5334 6.5334 6.8079 6.8079 7.1282 7.1282 7.7253 7.7253 8.2709 8.2709 9.7204 9.7204 10.9811 10.9811 12.4830 12.4830 13.2991 13.2991 14.9784 14.9784 16.0276 16.0276 16.2827 16.2827 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 0.0543 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9422 ev ! total energy = -525.95098007 Ry Harris-Foulkes estimate = -525.95098007 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -136.76601697 Ry hartree contribution = 110.30122027 Ry xc contribution = -167.11463244 Ry ewald contribution = -332.37132016 Ry smearing contrib. (-TS) = -0.00023078 Ry convergence has been achieved in 10 iterations Writing output data file LiSnAu.save init_run : 3.40s CPU 3.52s WALL ( 1 calls) electrons : 95.21s CPU 96.12s WALL ( 1 calls) Called by init_run: wfcinit : 3.01s CPU 3.05s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 80.74s CPU 81.51s WALL ( 11 calls) sum_band : 13.20s CPU 13.31s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.15s CPU 1.20s WALL ( 11 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.33s WALL ( 552 calls) cegterg : 76.36s CPU 77.02s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.23s WALL ( 264 calls) addusdens : 0.99s CPU 1.00s WALL ( 11 calls) Called by *egterg: h_psi : 57.24s CPU 57.86s WALL ( 1168 calls) s_psi : 2.74s CPU 2.74s WALL ( 1168 calls) g_psi : 0.18s CPU 0.15s WALL ( 880 calls) cdiaghg : 8.68s CPU 8.82s WALL ( 1120 calls) cegterg:over : 3.12s CPU 3.10s WALL ( 880 calls) cegterg:upda : 2.82s CPU 2.85s WALL ( 880 calls) cegterg:last : 1.30s CPU 1.29s WALL ( 287 calls) cdiaghg:chol : 0.54s CPU 0.52s WALL ( 1120 calls) cdiaghg:inve : 0.36s CPU 0.34s WALL ( 1120 calls) cdiaghg:para : 0.55s CPU 0.57s WALL ( 2240 calls) Called by h_psi: h_psi:vloc : 51.41s CPU 52.00s WALL ( 1168 calls) h_psi:vnl : 5.57s CPU 5.62s WALL ( 1168 calls) add_vuspsi : 2.81s CPU 2.84s WALL ( 1168 calls) General routines calbec : 3.66s CPU 3.71s WALL ( 1432 calls) fft : 0.14s CPU 0.14s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 57.25s CPU 57.88s WALL ( 237248 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 16.58s CPU 16.58s WALL ( 237671 calls) PWSCF : 1m43.87s CPU 1m46.43s WALL This run was terminated on: 13:33:49 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=