Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:59 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 46 31 8 2472 1394 206 Max 47 32 9 2477 1416 217 Sum 1663 1147 313 89067 50557 7631 bravais-lattice index = 14 lattice parameter (alat) = 9.5885 a.u. unit-cell volume = 1236.3498 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 263.0000 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)= 9.588470 celldm(2)= 1.000000 celldm(3)= 1.619432 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 1.619432 ) 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 0.617500 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Sr 10.00 87.62000 Sr( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2058334), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2058334), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2058334), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2058334), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2058334), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2058334), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2058334), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2058334), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2058334), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2058334), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 89067 G-vectors FFT dimensions: ( 50, 50, 81) Smooth grid: 50557 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 350, 86) NL pseudopotentials 0.54 Mb ( 175, 204) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2476) G-vector shells 0.01 Mb ( 1242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 350, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.97687, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.76E-05, avg # of iterations = 7.4 total cpu time spent up to now is 16.2 secs total energy = -606.45753392 Ry Harris-Foulkes estimate = -606.50028171 Ry estimated scf accuracy < 0.07583647 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 20.8 secs total energy = -606.43388281 Ry Harris-Foulkes estimate = -606.49249716 Ry estimated scf accuracy < 0.24736889 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.2 total cpu time spent up to now is 26.2 secs total energy = -605.65788285 Ry Harris-Foulkes estimate = -606.86822878 Ry estimated scf accuracy < 109.07431242 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.0 total cpu time spent up to now is 31.6 secs total energy = -606.47910373 Ry Harris-Foulkes estimate = -606.47948699 Ry estimated scf accuracy < 0.04944703 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-05, avg # of iterations = 3.0 total cpu time spent up to now is 35.5 secs total energy = -606.45762060 Ry Harris-Foulkes estimate = -606.50527896 Ry estimated scf accuracy < 2.13849919 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-05, avg # of iterations = 2.6 total cpu time spent up to now is 39.2 secs total energy = -606.48202235 Ry Harris-Foulkes estimate = -606.48212388 Ry estimated scf accuracy < 0.01380214 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 42.3 secs total energy = -606.48205515 Ry Harris-Foulkes estimate = -606.48208687 Ry estimated scf accuracy < 0.00330523 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 45.4 secs total energy = -606.48206403 Ry Harris-Foulkes estimate = -606.48207017 Ry estimated scf accuracy < 0.00094688 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 1.9 total cpu time spent up to now is 48.7 secs total energy = -606.48205830 Ry Harris-Foulkes estimate = -606.48206734 Ry estimated scf accuracy < 0.00075328 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 51.8 secs total energy = -606.48205900 Ry Harris-Foulkes estimate = -606.48206120 Ry estimated scf accuracy < 0.00020561 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 54.9 secs total energy = -606.48205881 Ry Harris-Foulkes estimate = -606.48205961 Ry estimated scf accuracy < 0.00006551 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 58.0 secs total energy = -606.48205871 Ry Harris-Foulkes estimate = -606.48205909 Ry estimated scf accuracy < 0.00001559 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -606.48205895 Ry Harris-Foulkes estimate = -606.48205895 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 4.6 total cpu time spent up to now is 66.0 secs total energy = -606.48205898 Ry Harris-Foulkes estimate = -606.48205898 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 1.1 total cpu time spent up to now is 69.1 secs total energy = -606.48205898 Ry Harris-Foulkes estimate = -606.48205898 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 72.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6339 PWs) bands (ev): -25.9350 -25.9350 -25.9263 -25.9263 -8.7841 -8.7841 -8.7391 -8.7391 -7.6992 -7.6992 -7.6197 -7.6197 -7.5970 -7.5970 -7.5762 -7.5762 -2.7736 -2.7736 -2.7595 -2.7595 -2.7185 -2.7185 -2.6665 -2.6665 -2.6608 -2.6608 -2.6516 -2.6516 -2.6455 -2.6455 -2.6115 -2.6115 -0.8371 -0.8371 -0.7690 -0.7690 -0.6509 -0.6509 -0.5780 -0.5780 -0.5281 -0.5281 -0.4612 -0.4612 -0.4174 -0.4174 -0.3823 -0.3823 -0.3755 -0.3755 -0.3573 -0.3573 -0.3282 -0.3282 -0.2470 -0.2470 0.9301 0.9301 2.4756 2.4756 5.1118 5.1118 8.3523 8.3523 8.7647 8.7647 9.0584 9.0584 9.5345 9.5345 10.0421 10.0421 10.9209 10.9209 11.2995 11.2995 11.4668 11.4668 11.5998 11.5998 11.6794 11.6794 12.1873 12.1873 12.6788 12.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4908 0.4908 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 0.2058 ( 6291 PWs) bands (ev): -25.9328 -25.9328 -25.9285 -25.9285 -8.7716 -8.7716 -8.7492 -8.7492 -7.6708 -7.6708 -7.6140 -7.6140 -7.6092 -7.6092 -7.6027 -7.6027 -2.7712 -2.7712 -2.7645 -2.7645 -2.7069 -2.7069 -2.6823 -2.6823 -2.6469 -2.6469 -2.6463 -2.6463 -2.6447 -2.6447 -2.6226 -2.6226 -0.8242 -0.8242 -0.7924 -0.7924 -0.6146 -0.6146 -0.5554 -0.5554 -0.5553 -0.5553 -0.5021 -0.5021 -0.3910 -0.3910 -0.3807 -0.3807 -0.3778 -0.3778 -0.3661 -0.3661 -0.3108 -0.3108 -0.2715 -0.2715 1.2061 1.2061 1.9183 1.9183 5.9991 5.9991 7.5024 7.5024 9.0294 9.0294 9.3765 9.3765 9.7012 9.7012 9.8320 9.8320 10.2998 10.2998 10.6731 10.6731 11.5111 11.5111 11.7204 11.7204 11.8750 11.8750 12.1794 12.1794 12.3487 12.3487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6308 PWs) bands (ev): -25.9347 -25.9347 -25.9261 -25.9261 -8.7851 -8.7851 -8.7423 -8.7423 -7.6985 -7.6985 -7.6264 -7.6264 -7.6023 -7.6023 -7.5781 -7.5781 -2.7720 -2.7720 -2.7632 -2.7632 -2.7222 -2.7222 -2.6857 -2.6857 -2.6662 -2.6662 -2.6451 -2.6451 -2.6363 -2.6363 -2.6120 -2.6120 -0.8073 -0.8073 -0.7712 -0.7712 -0.6517 -0.6517 -0.5960 -0.5960 -0.5455 -0.5455 -0.5118 -0.5118 -0.4611 -0.4611 -0.3677 -0.3677 -0.3374 -0.3374 -0.3287 -0.3287 -0.2634 -0.2634 -0.2521 -0.2521 1.1794 1.1794 2.6311 2.6311 5.0238 5.0238 7.3584 7.3584 7.7472 7.7472 9.0495 9.0495 9.6083 9.6083 10.1685 10.1685 10.4906 10.4906 10.9943 10.9943 11.5705 11.5705 11.9224 11.9224 12.3497 12.3497 12.5640 12.5640 12.8024 12.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.2058 ( 6300 PWs) bands (ev): -25.9326 -25.9326 -25.9283 -25.9283 -8.7732 -8.7732 -8.7519 -8.7519 -7.6707 -7.6707 -7.6212 -7.6212 -7.6096 -7.6096 -7.6081 -7.6081 -2.7706 -2.7706 -2.7664 -2.7664 -2.7132 -2.7132 -2.6944 -2.6944 -2.6594 -2.6594 -2.6447 -2.6447 -2.6325 -2.6325 -2.6197 -2.6197 -0.7999 -0.7999 -0.7826 -0.7826 -0.6290 -0.6290 -0.5989 -0.5989 -0.5517 -0.5517 -0.5374 -0.5374 -0.4213 -0.4213 -0.3688 -0.3688 -0.3503 -0.3503 -0.3404 -0.3404 -0.2645 -0.2645 -0.2589 -0.2589 1.4418 1.4418 2.1139 2.1139 5.7130 5.7130 6.7757 6.7757 8.2087 8.2087 9.2328 9.2328 9.3771 9.3771 9.7970 9.7970 10.5609 10.5609 10.9638 10.9638 11.5532 11.5532 11.9516 11.9516 12.0856 12.0856 12.4385 12.4385 12.8826 12.8826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6304 PWs) bands (ev): -25.9342 -25.9342 -25.9257 -25.9257 -8.7874 -8.7874 -8.7486 -8.7486 -7.6975 -7.6975 -7.6399 -7.6399 -7.6127 -7.6127 -7.5808 -7.5808 -2.7678 -2.7678 -2.7650 -2.7650 -2.7301 -2.7301 -2.7148 -2.7148 -2.6696 -2.6696 -2.6463 -2.6463 -2.6344 -2.6344 -2.6057 -2.6057 -0.7636 -0.7636 -0.7485 -0.7485 -0.6719 -0.6719 -0.6395 -0.6395 -0.5943 -0.5943 -0.5339 -0.5339 -0.4634 -0.4634 -0.3432 -0.3432 -0.3251 -0.3251 -0.2726 -0.2726 -0.2673 -0.2673 -0.1980 -0.1980 1.8853 1.8853 3.0701 3.0701 4.3360 4.3360 5.8516 5.8516 7.5528 7.5528 8.7990 8.7990 8.8993 8.8993 9.3663 9.3663 10.3422 10.3422 10.7754 10.7754 12.1457 12.1457 12.3889 12.3889 12.8209 12.8209 13.4881 13.4881 13.6856 13.6857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2058 ( 6300 PWs) bands (ev): -25.9321 -25.9321 -25.9278 -25.9278 -8.7766 -8.7766 -8.7572 -8.7572 -7.6711 -7.6711 -7.6350 -7.6350 -7.6187 -7.6187 -7.6101 -7.6101 -2.7671 -2.7671 -2.7656 -2.7656 -2.7263 -2.7263 -2.7185 -2.7185 -2.6647 -2.6647 -2.6510 -2.6510 -2.6266 -2.6266 -2.6115 -2.6115 -0.7629 -0.7629 -0.7544 -0.7544 -0.6641 -0.6641 -0.6463 -0.6463 -0.5805 -0.5805 -0.5519 -0.5519 -0.4243 -0.4243 -0.3659 -0.3659 -0.3159 -0.3159 -0.2978 -0.2978 -0.2491 -0.2491 -0.2155 -0.2155 2.1008 2.1008 2.6486 2.6486 4.7372 4.7372 5.4222 5.4222 8.1596 8.1596 8.8933 8.8933 8.9691 8.9691 9.5129 9.5129 10.0434 10.0434 11.1205 11.1205 11.2073 11.2073 12.4100 12.4100 12.7417 12.7417 13.0325 13.0325 13.3877 13.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4666 0.4666 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 ( 6328 PWs) bands (ev): -25.9339 -25.9339 -25.9255 -25.9255 -8.7887 -8.7887 -8.7517 -8.7517 -7.6972 -7.6972 -7.6465 -7.6465 -7.6179 -7.6179 -7.5819 -7.5819 -2.7644 -2.7644 -2.7591 -2.7591 -2.7408 -2.7408 -2.7273 -2.7273 -2.6711 -2.6711 -2.6450 -2.6450 -2.6420 -2.6420 -2.5995 -2.5995 -0.7526 -0.7526 -0.7133 -0.7133 -0.7039 -0.7039 -0.6619 -0.6619 -0.6058 -0.6058 -0.5018 -0.5018 -0.4916 -0.4916 -0.3303 -0.3303 -0.3293 -0.3293 -0.2699 -0.2699 -0.2381 -0.2381 -0.1867 -0.1867 2.6284 2.6284 3.4662 3.4662 3.5007 3.5007 5.0528 5.0528 7.8637 7.8637 8.3893 8.3893 8.7918 8.7918 9.0856 9.0856 10.0529 10.0529 10.7885 10.7885 12.3993 12.3993 12.7079 12.7079 13.0725 13.0725 13.2766 13.2766 13.8831 13.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3023 0.3023 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 0.2058 ( 6320 PWs) bands (ev): -25.9318 -25.9318 -25.9276 -25.9276 -8.7783 -8.7783 -8.7599 -8.7599 -7.6717 -7.6717 -7.6417 -7.6417 -7.6237 -7.6237 -7.6103 -7.6103 -2.7634 -2.7634 -2.7610 -2.7610 -2.7364 -2.7364 -2.7299 -2.7299 -2.6675 -2.6675 -2.6561 -2.6561 -2.6257 -2.6257 -2.6068 -2.6068 -0.7533 -0.7533 -0.7395 -0.7395 -0.6787 -0.6787 -0.6629 -0.6629 -0.5871 -0.5871 -0.5443 -0.5443 -0.4360 -0.4360 -0.3740 -0.3740 -0.2837 -0.2837 -0.2619 -0.2619 -0.2562 -0.2562 -0.2132 -0.2132 2.7580 2.7580 3.0951 3.0951 3.9392 3.9392 4.6066 4.6066 8.3894 8.3894 8.6498 8.6498 8.8017 8.8017 9.4016 9.4016 10.1484 10.1484 10.5528 10.5528 11.5842 11.5842 11.7505 11.7505 13.1494 13.1494 13.3988 13.3988 13.5616 13.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 ( 6302 PWs) bands (ev): -25.9343 -25.9343 -25.9258 -25.9258 -8.7868 -8.7868 -8.7470 -8.7470 -7.6977 -7.6977 -7.6362 -7.6362 -7.6102 -7.6102 -7.5805 -7.5805 -2.7690 -2.7690 -2.7655 -2.7655 -2.7270 -2.7270 -2.7079 -2.7079 -2.6737 -2.6737 -2.6432 -2.6432 -2.6282 -2.6282 -2.6114 -2.6114 -0.7718 -0.7718 -0.7579 -0.7579 -0.6632 -0.6632 -0.6314 -0.6314 -0.5806 -0.5806 -0.5288 -0.5288 -0.4651 -0.4651 -0.3734 -0.3734 -0.3215 -0.3215 -0.2933 -0.2933 -0.2532 -0.2532 -0.1983 -0.1983 1.6591 1.6591 2.9348 2.9348 4.6282 4.6282 6.2004 6.2004 7.5998 7.5998 8.2826 8.2826 9.0840 9.0840 9.8071 9.8071 10.7021 10.7021 11.2826 11.2826 11.7018 11.7018 12.3557 12.3557 12.6314 12.6314 12.9065 12.9065 13.2876 13.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2058 ( 6297 PWs) bands (ev): -25.9322 -25.9322 -25.9280 -25.9280 -8.7757 -8.7757 -8.7558 -8.7558 -7.6708 -7.6708 -7.6310 -7.6310 -7.6163 -7.6163 -7.6106 -7.6106 -2.7702 -2.7702 -2.7648 -2.7648 -2.7222 -2.7222 -2.7123 -2.7123 -2.6691 -2.6691 -2.6384 -2.6384 -2.6344 -2.6344 -2.6123 -2.6123 -0.7750 -0.7750 -0.7554 -0.7554 -0.6578 -0.6578 -0.6428 -0.6428 -0.5654 -0.5654 -0.5415 -0.5415 -0.4351 -0.4351 -0.3830 -0.3830 -0.3244 -0.3244 -0.3079 -0.3079 -0.2493 -0.2493 -0.2082 -0.2082 1.8911 1.8911 2.4828 2.4828 5.0809 5.0809 5.7948 5.7948 8.1103 8.1103 8.4973 8.4973 8.9700 8.9700 9.5889 9.5889 10.8116 10.8116 11.4383 11.4383 11.6240 11.6240 11.9242 11.9242 12.2045 12.2045 12.7802 12.7802 13.5242 13.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6304 PWs) bands (ev): -25.9339 -25.9339 -25.9255 -25.9255 -8.7887 -8.7887 -8.7515 -8.7515 -7.6971 -7.6971 -7.6454 -7.6454 -7.6183 -7.6183 -7.5829 -7.5829 -2.7645 -2.7645 -2.7622 -2.7622 -2.7354 -2.7354 -2.7263 -2.7263 -2.6848 -2.6848 -2.6422 -2.6422 -2.6283 -2.6283 -2.6050 -2.6050 -0.7573 -0.7573 -0.7209 -0.7209 -0.6919 -0.6919 -0.6579 -0.6579 -0.5909 -0.5909 -0.5202 -0.5202 -0.4749 -0.4749 -0.3877 -0.3877 -0.3447 -0.3447 -0.2705 -0.2705 -0.2081 -0.2081 -0.1566 -0.1566 2.4875 2.4875 3.4694 3.4694 3.7837 3.7837 5.0156 5.0156 7.4613 7.4613 8.1822 8.1822 8.6289 8.6289 9.2023 9.2023 10.9691 10.9691 11.2625 11.2625 12.3181 12.3181 12.6731 12.6731 12.7900 12.7900 12.9749 12.9749 13.1566 13.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2058 ( 6303 PWs) bands (ev): -25.9318 -25.9318 -25.9276 -25.9276 -8.7784 -8.7784 -8.7597 -8.7597 -7.6711 -7.6711 -7.6399 -7.6399 -7.6244 -7.6244 -7.6122 -7.6122 -2.7672 -2.7672 -2.7595 -2.7595 -2.7330 -2.7330 -2.7283 -2.7283 -2.6799 -2.6799 -2.6460 -2.6460 -2.6277 -2.6277 -2.6047 -2.6047 -0.7646 -0.7646 -0.7224 -0.7224 -0.6834 -0.6834 -0.6646 -0.6646 -0.5745 -0.5745 -0.5328 -0.5328 -0.4505 -0.4505 -0.4009 -0.4009 -0.3258 -0.3258 -0.2889 -0.2889 -0.2039 -0.2039 -0.1743 -0.1743 2.6505 2.6505 3.0737 3.0737 4.1600 4.1600 4.6975 4.6975 7.7711 7.7711 8.2822 8.2822 8.7969 8.7969 9.4151 9.4151 10.7055 10.7055 11.2796 11.2796 11.8641 11.8641 12.1355 12.1355 12.7614 12.7614 13.1087 13.1087 13.3846 13.3846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6270 PWs) bands (ev): -25.9338 -25.9338 -25.9254 -25.9254 -8.7895 -8.7895 -8.7528 -8.7528 -7.6968 -7.6968 -7.6473 -7.6473 -7.6213 -7.6213 -7.5846 -7.5846 -2.7639 -2.7639 -2.7617 -2.7617 -2.7348 -2.7348 -2.7298 -2.7298 -2.6959 -2.6959 -2.6427 -2.6427 -2.6203 -2.6203 -2.6068 -2.6068 -0.7554 -0.7554 -0.7264 -0.7264 -0.6852 -0.6852 -0.6549 -0.6549 -0.5755 -0.5755 -0.5240 -0.5240 -0.4657 -0.4657 -0.4421 -0.4421 -0.3595 -0.3595 -0.2727 -0.2727 -0.1689 -0.1689 -0.1283 -0.1283 3.1970 3.1970 3.1999 3.1999 4.0971 4.0971 4.1733 4.1733 6.8905 6.8905 8.3695 8.3695 8.6013 8.6013 9.0019 9.0019 11.6408 11.6408 11.9219 11.9219 12.1968 12.1968 12.2685 12.2685 12.4607 12.4607 12.7932 12.7932 13.4071 13.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2058 ( 6318 PWs) bands (ev): -25.9317 -25.9317 -25.9275 -25.9275 -8.7793 -8.7793 -8.7609 -8.7609 -7.6707 -7.6707 -7.6410 -7.6410 -7.6277 -7.6277 -7.6145 -7.6145 -2.7660 -2.7660 -2.7590 -2.7590 -2.7345 -2.7345 -2.7300 -2.7300 -2.6912 -2.6912 -2.6470 -2.6470 -2.6255 -2.6255 -2.6003 -2.6003 -0.7682 -0.7682 -0.7172 -0.7172 -0.6780 -0.6780 -0.6628 -0.6628 -0.5746 -0.5746 -0.5085 -0.5085 -0.4618 -0.4618 -0.4477 -0.4477 -0.3431 -0.3431 -0.2900 -0.2900 -0.1666 -0.1666 -0.1439 -0.1439 3.2346 3.2346 3.2432 3.2432 4.0049 4.0049 4.0625 4.0625 7.2210 7.2210 8.0098 8.0098 9.0056 9.0056 9.2435 9.2435 11.0903 11.0903 11.2510 11.2510 12.4827 12.4827 12.5084 12.5084 12.7479 12.7479 12.9206 12.9207 13.5291 13.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.2058 ( 6300 PWs) bands (ev): -25.9326 -25.9326 -25.9283 -25.9283 -8.7732 -8.7732 -8.7519 -8.7519 -7.6707 -7.6707 -7.6212 -7.6212 -7.6096 -7.6096 -7.6081 -7.6081 -2.7706 -2.7706 -2.7664 -2.7664 -2.7132 -2.7132 -2.6944 -2.6944 -2.6594 -2.6594 -2.6447 -2.6447 -2.6325 -2.6325 -2.6197 -2.6197 -0.7999 -0.7999 -0.7826 -0.7826 -0.6290 -0.6290 -0.5989 -0.5989 -0.5517 -0.5517 -0.5374 -0.5374 -0.4213 -0.4213 -0.3688 -0.3688 -0.3503 -0.3503 -0.3404 -0.3404 -0.2645 -0.2645 -0.2589 -0.2589 1.4418 1.4418 2.1139 2.1139 5.7130 5.7130 6.7757 6.7757 8.2087 8.2087 9.2328 9.2328 9.3771 9.3771 9.7970 9.7970 10.5609 10.5609 10.9638 10.9638 11.5532 11.5532 11.9516 11.9516 12.0856 12.0856 12.4385 12.4385 12.8825 12.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2058 ( 6300 PWs) bands (ev): -25.9321 -25.9321 -25.9278 -25.9278 -8.7766 -8.7766 -8.7572 -8.7572 -7.6711 -7.6711 -7.6350 -7.6350 -7.6187 -7.6187 -7.6101 -7.6101 -2.7671 -2.7671 -2.7656 -2.7656 -2.7263 -2.7263 -2.7185 -2.7185 -2.6647 -2.6647 -2.6510 -2.6510 -2.6266 -2.6266 -2.6115 -2.6115 -0.7629 -0.7629 -0.7544 -0.7544 -0.6641 -0.6641 -0.6463 -0.6463 -0.5805 -0.5805 -0.5519 -0.5519 -0.4243 -0.4243 -0.3659 -0.3659 -0.3159 -0.3159 -0.2978 -0.2978 -0.2491 -0.2491 -0.2155 -0.2155 2.1008 2.1008 2.6486 2.6486 4.7372 4.7372 5.4222 5.4222 8.1596 8.1596 8.8933 8.8933 8.9691 8.9691 9.5129 9.5129 10.0434 10.0434 11.1205 11.1205 11.2073 11.2073 12.4100 12.4100 12.7417 12.7417 13.0325 13.0325 13.3877 13.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4666 0.4666 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 0.4811-0.2058 ( 6303 PWs) bands (ev): -25.9318 -25.9318 -25.9276 -25.9276 -8.7784 -8.7784 -8.7597 -8.7597 -7.6711 -7.6711 -7.6399 -7.6399 -7.6244 -7.6244 -7.6122 -7.6122 -2.7672 -2.7672 -2.7595 -2.7595 -2.7330 -2.7330 -2.7283 -2.7283 -2.6799 -2.6799 -2.6460 -2.6460 -2.6277 -2.6277 -2.6047 -2.6047 -0.7646 -0.7646 -0.7224 -0.7224 -0.6834 -0.6834 -0.6646 -0.6646 -0.5745 -0.5745 -0.5328 -0.5328 -0.4505 -0.4505 -0.4009 -0.4009 -0.3258 -0.3258 -0.2889 -0.2889 -0.2039 -0.2039 -0.1743 -0.1743 2.6505 2.6505 3.0737 3.0737 4.1600 4.1600 4.6975 4.6975 7.7711 7.7711 8.2822 8.2822 8.7969 8.7969 9.4151 9.4151 10.7055 10.7055 11.2796 11.2796 11.8641 11.8641 12.1355 12.1355 12.7614 12.7614 13.1087 13.1087 13.3846 13.3846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0416 ev ! total energy = -606.48205898 Ry Harris-Foulkes estimate = -606.48205898 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -142.06802421 Ry hartree contribution = 118.84260574 Ry xc contribution = -165.72822911 Ry ewald contribution = -417.52821050 Ry smearing contrib. (-TS) = -0.00020090 Ry convergence has been achieved in 16 iterations Writing output data file SrTl2.save init_run : 1.52s CPU 1.61s WALL ( 1 calls) electrons : 68.20s CPU 69.31s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.25s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 55.78s CPU 56.52s WALL ( 17 calls) sum_band : 10.46s CPU 10.57s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.08s WALL ( 17 calls) newd : 1.78s CPU 1.83s WALL ( 17 calls) mix_rho : 0.07s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 595 calls) cegterg : 52.74s CPU 53.34s WALL ( 289 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.01s WALL ( 289 calls) addusdens : 1.19s CPU 1.20s WALL ( 17 calls) Called by *egterg: h_psi : 31.90s CPU 32.33s WALL ( 1105 calls) s_psi : 2.76s CPU 2.77s WALL ( 1105 calls) g_psi : 0.08s CPU 0.08s WALL ( 799 calls) cdiaghg : 12.64s CPU 12.77s WALL ( 1071 calls) cegterg:over : 2.15s CPU 2.15s WALL ( 799 calls) cegterg:upda : 1.61s CPU 1.65s WALL ( 799 calls) cegterg:last : 0.68s CPU 0.67s WALL ( 289 calls) cdiaghg:chol : 0.83s CPU 0.75s WALL ( 1071 calls) cdiaghg:inve : 0.43s CPU 0.51s WALL ( 1071 calls) cdiaghg:para : 1.01s CPU 0.96s WALL ( 2142 calls) Called by h_psi: h_psi:vloc : 25.84s CPU 26.29s WALL ( 1105 calls) h_psi:vnl : 5.89s CPU 5.89s WALL ( 1105 calls) add_vuspsi : 3.22s CPU 3.20s WALL ( 1105 calls) General routines calbec : 3.78s CPU 3.78s WALL ( 1394 calls) fft : 0.19s CPU 0.19s WALL ( 521 calls) ffts : 0.03s CPU 0.03s WALL ( 136 calls) fftw : 29.34s CPU 29.81s WALL ( 291508 calls) interpolate : 0.10s CPU 0.08s WALL ( 136 calls) Parallel routines fft_scatter : 9.83s CPU 10.06s WALL ( 292165 calls) PWSCF : 1m13.16s CPU 1m15.39s WALL This run was terminated on: 21:17:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=