Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 39 33 9 1929 1511 229 Max 40 34 10 1934 1528 236 Sum 1417 1201 349 69529 54705 8341 bravais-lattice index = 14 lattice parameter (alat) = 9.8644 a.u. unit-cell volume = 1343.5573 (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 = 211.0000 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)= 9.864370 celldm(2)= 1.000000 celldm(3)= 1.616284 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 1.616284 ) 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 0.618703 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Tl 13.00 204.38330 Tl( 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 0.2062344), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2062344), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2062344), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2062344), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2062344), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2062344), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2062344), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2062344), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2062344), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2062344), 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: 69529 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 54705 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 390, 86) NL pseudopotentials 0.61 Mb ( 195, 206) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1931) G-vector shells 0.01 Mb ( 859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 390, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 206, 2, 86) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 71.95799, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 43.8 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 = 1.20E-04, avg # of iterations = 6.1 total cpu time spent up to now is 16.6 secs total energy = -591.63663221 Ry Harris-Foulkes estimate = -591.70462310 Ry estimated scf accuracy < 0.10252450 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.4 total cpu time spent up to now is 21.9 secs total energy = -591.60164451 Ry Harris-Foulkes estimate = -591.69307886 Ry estimated scf accuracy < 0.42176087 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 5.1 total cpu time spent up to now is 28.2 secs total energy = -589.86985104 Ry Harris-Foulkes estimate = -592.32235604 Ry estimated scf accuracy < 323.85768850 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.3 total cpu time spent up to now is 34.2 secs total energy = -591.66940697 Ry Harris-Foulkes estimate = -591.66764252 Ry estimated scf accuracy < 0.18073038 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.7 secs total energy = -591.67151233 Ry Harris-Foulkes estimate = -591.67853799 Ry estimated scf accuracy < 0.38918162 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.8 secs total energy = -591.67504560 Ry Harris-Foulkes estimate = -591.67527812 Ry estimated scf accuracy < 0.03944940 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 45.0 secs total energy = -591.67493255 Ry Harris-Foulkes estimate = -591.67509556 Ry estimated scf accuracy < 0.02062601 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 1.5 total cpu time spent up to now is 48.4 secs total energy = -591.67491359 Ry Harris-Foulkes estimate = -591.67496627 Ry estimated scf accuracy < 0.00934511 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.1 total cpu time spent up to now is 51.6 secs total energy = -591.67487866 Ry Harris-Foulkes estimate = -591.67492271 Ry estimated scf accuracy < 0.00555691 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 54.9 secs total energy = -591.67486752 Ry Harris-Foulkes estimate = -591.67488585 Ry estimated scf accuracy < 0.00257242 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 58.1 secs total energy = -591.67485659 Ry Harris-Foulkes estimate = -591.67487063 Ry estimated scf accuracy < 0.00123339 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.6 total cpu time spent up to now is 61.5 secs total energy = -591.67485169 Ry Harris-Foulkes estimate = -591.67485987 Ry estimated scf accuracy < 0.00035066 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-07, avg # of iterations = 1.6 total cpu time spent up to now is 64.8 secs total energy = -591.67485574 Ry Harris-Foulkes estimate = -591.67485571 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 4.5 total cpu time spent up to now is 69.5 secs total energy = -591.67485615 Ry Harris-Foulkes estimate = -591.67485615 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 2.2 total cpu time spent up to now is 73.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6803 PWs) bands (ev): -18.1786 -18.1786 -18.1476 -18.1476 -4.9496 -4.9496 -4.8338 -4.8338 -3.2594 -3.2594 -3.1168 -3.1168 -3.0466 -3.0466 -2.8435 -2.8435 -2.6566 -2.6566 -2.6158 -2.6158 -2.5761 -2.5761 -2.5677 -2.5677 -2.4651 -2.4651 -2.4134 -2.4134 -2.3837 -2.3837 -2.2730 -2.2730 -0.6822 -0.6822 -0.5850 -0.5850 -0.5384 -0.5384 -0.4610 -0.4610 -0.3898 -0.3898 -0.3535 -0.3535 -0.3098 -0.3098 -0.3069 -0.3069 -0.2853 -0.2853 -0.2694 -0.2694 -0.2652 -0.2652 -0.1516 -0.1516 1.4307 1.4307 2.9893 2.9893 5.2449 5.2449 7.9115 7.9115 8.6440 8.6440 9.0335 9.0335 9.3228 9.3228 9.8056 9.8056 10.5689 10.5689 10.8621 10.8621 11.0438 11.0438 11.4125 11.4125 11.4257 11.4257 11.8542 11.8542 12.5532 12.5533 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 0.0000 0.2062 ( 6898 PWs) bands (ev): -18.1709 -18.1709 -18.1554 -18.1554 -4.9164 -4.9164 -4.8586 -4.8586 -3.1754 -3.1754 -3.0987 -3.0987 -3.0635 -3.0635 -2.9726 -2.9726 -2.6440 -2.6440 -2.6043 -2.6043 -2.5949 -2.5949 -2.5794 -2.5794 -2.4474 -2.4474 -2.4062 -2.4062 -2.3650 -2.3650 -2.2993 -2.2993 -0.6621 -0.6621 -0.6164 -0.6164 -0.4995 -0.4995 -0.4389 -0.4389 -0.4297 -0.4297 -0.3884 -0.3884 -0.2964 -0.2964 -0.2937 -0.2937 -0.2861 -0.2861 -0.2811 -0.2811 -0.2306 -0.2306 -0.1776 -0.1776 1.7225 1.7225 2.4415 2.4415 6.0106 6.0106 7.2398 7.2398 8.8945 8.8945 9.3728 9.3728 9.5318 9.5318 9.6044 9.6044 10.1924 10.1924 10.4074 10.4074 11.1378 11.1378 11.3619 11.3619 11.6430 11.6430 12.1588 12.1588 12.1882 12.1882 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 ( 6856 PWs) bands (ev): -18.1773 -18.1773 -18.1467 -18.1467 -4.9499 -4.9499 -4.8449 -4.8449 -3.2410 -3.2410 -3.1192 -3.1192 -3.0416 -3.0416 -2.8717 -2.8717 -2.6454 -2.6454 -2.6134 -2.6134 -2.5805 -2.5805 -2.5751 -2.5751 -2.5065 -2.5065 -2.4024 -2.4024 -2.3630 -2.3630 -2.3232 -2.3232 -0.6531 -0.6531 -0.6102 -0.6102 -0.5314 -0.5314 -0.4634 -0.4634 -0.4187 -0.4187 -0.3866 -0.3866 -0.3593 -0.3593 -0.2907 -0.2907 -0.2725 -0.2725 -0.2682 -0.2682 -0.1844 -0.1844 -0.1592 -0.1592 1.7079 1.7079 3.0821 3.0821 5.1077 5.1077 7.0715 7.0715 8.0003 8.0003 9.0531 9.0531 9.4108 9.4108 9.9596 9.9596 10.2844 10.2844 10.7806 10.7806 11.2299 11.2299 11.7314 11.7314 12.1458 12.1458 12.3811 12.3811 12.6900 12.6900 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 0.9855 0.9855 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 0.2062 ( 6880 PWs) bands (ev): -18.1697 -18.1697 -18.1544 -18.1544 -4.9195 -4.9195 -4.8671 -4.8671 -3.1629 -3.1629 -3.0983 -3.0983 -3.0619 -3.0619 -2.9755 -2.9755 -2.6413 -2.6413 -2.6178 -2.6178 -2.5962 -2.5962 -2.5780 -2.5780 -2.4741 -2.4741 -2.4288 -2.4288 -2.3484 -2.3484 -2.3279 -2.3279 -0.6426 -0.6426 -0.6211 -0.6211 -0.5030 -0.5030 -0.4647 -0.4647 -0.4378 -0.4378 -0.4183 -0.4183 -0.3284 -0.3284 -0.2916 -0.2916 -0.2757 -0.2757 -0.2650 -0.2650 -0.1845 -0.1845 -0.1702 -0.1702 1.9725 1.9725 2.6129 2.6129 5.6717 5.6717 6.5681 6.5681 8.4384 8.4384 9.2166 9.2166 9.3446 9.3446 9.7539 9.7539 10.4489 10.4489 10.7930 10.7930 11.2808 11.2808 11.6579 11.6579 11.7362 11.7362 12.1326 12.1326 12.6150 12.6150 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 ( 6844 PWs) bands (ev): -18.1748 -18.1748 -18.1448 -18.1448 -4.9521 -4.9521 -4.8654 -4.8654 -3.2179 -3.2179 -3.1121 -3.1121 -3.0401 -3.0401 -2.8981 -2.8981 -2.6448 -2.6448 -2.6275 -2.6275 -2.6004 -2.6004 -2.5638 -2.5638 -2.5063 -2.5063 -2.4414 -2.4414 -2.4326 -2.4326 -2.3167 -2.3167 -0.6163 -0.6163 -0.5969 -0.5969 -0.5450 -0.5450 -0.4951 -0.4951 -0.4780 -0.4780 -0.4242 -0.4242 -0.3753 -0.3753 -0.2728 -0.2728 -0.2386 -0.2386 -0.2225 -0.2225 -0.1860 -0.1860 -0.1417 -0.1417 2.4419 2.4419 3.3289 3.3289 4.4819 4.4819 5.8065 5.8065 8.0729 8.0729 8.7443 8.7443 9.1633 9.1633 9.2957 9.2957 10.4199 10.4199 10.7865 10.7865 11.8838 11.8838 12.2150 12.2150 12.5845 12.5845 13.1896 13.1897 13.4101 13.4114 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 0.2062 ( 6841 PWs) bands (ev): -18.1673 -18.1673 -18.1523 -18.1523 -4.9265 -4.9265 -4.8832 -4.8832 -3.1487 -3.1487 -3.0917 -3.0917 -3.0604 -3.0604 -2.9822 -2.9822 -2.6354 -2.6354 -2.6222 -2.6222 -2.6034 -2.6034 -2.5870 -2.5870 -2.5065 -2.5065 -2.4688 -2.4688 -2.3844 -2.3844 -2.3336 -2.3336 -0.6154 -0.6154 -0.6057 -0.6057 -0.5280 -0.5280 -0.5040 -0.5040 -0.4687 -0.4687 -0.4430 -0.4430 -0.3393 -0.3393 -0.2846 -0.2846 -0.2425 -0.2425 -0.2374 -0.2374 -0.1765 -0.1765 -0.1536 -0.1536 2.6234 2.6234 3.0423 3.0423 4.8075 4.8075 5.4181 5.4181 8.5431 8.5431 8.9157 8.9157 9.1585 9.1585 9.5800 9.5800 10.0840 10.0840 11.1114 11.1114 11.3606 11.3606 12.1570 12.1570 12.3824 12.3824 12.6220 12.6220 13.1298 13.1299 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 0.0072 0.0072 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 ( 6836 PWs) bands (ev): -18.1735 -18.1735 -18.1439 -18.1439 -4.9540 -4.9540 -4.8749 -4.8749 -3.2136 -3.2136 -3.0931 -3.0931 -3.0532 -3.0532 -2.9087 -2.9087 -2.6454 -2.6454 -2.6247 -2.6247 -2.5696 -2.5696 -2.5689 -2.5689 -2.5138 -2.5138 -2.5127 -2.5127 -2.4542 -2.4542 -2.2983 -2.2983 -0.5986 -0.5986 -0.5712 -0.5712 -0.5696 -0.5696 -0.5179 -0.5179 -0.4956 -0.4956 -0.4066 -0.4066 -0.4063 -0.4063 -0.2617 -0.2617 -0.2232 -0.2232 -0.2053 -0.2053 -0.1922 -0.1922 -0.1390 -0.1390 3.2037 3.2037 3.5242 3.5242 3.7388 3.7388 5.2138 5.2138 8.3739 8.3739 8.4148 8.4148 8.9382 8.9382 9.3237 9.3237 10.2858 10.2858 10.8344 10.8344 12.3148 12.3148 12.5965 12.5965 12.8063 12.8063 13.5456 13.5456 13.5742 13.5743 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 = 0.0000-0.5774 0.2062 ( 6828 PWs) bands (ev): -18.1661 -18.1661 -18.1513 -18.1513 -4.9304 -4.9304 -4.8909 -4.8909 -3.1456 -3.1456 -3.0820 -3.0820 -3.0626 -3.0626 -2.9916 -2.9916 -2.6396 -2.6396 -2.6172 -2.6172 -2.6025 -2.6025 -2.5675 -2.5675 -2.5271 -2.5271 -2.5036 -2.5036 -2.4070 -2.4070 -2.3311 -2.3311 -0.6030 -0.6030 -0.5972 -0.5972 -0.5373 -0.5373 -0.5214 -0.5214 -0.4824 -0.4824 -0.4474 -0.4474 -0.3452 -0.3452 -0.2801 -0.2801 -0.2158 -0.2158 -0.2062 -0.2062 -0.1956 -0.1956 -0.1606 -0.1606 3.2418 3.2418 3.3629 3.3629 4.1187 4.1187 4.7886 4.7886 8.6618 8.6618 8.7919 8.7919 9.1101 9.1101 9.4527 9.4527 10.2831 10.2831 10.8194 10.8194 11.6018 11.6018 11.8080 11.8080 12.7910 12.7910 13.0686 13.0687 13.2147 13.2147 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 0.2887-0.0000 ( 6859 PWs) bands (ev): -18.1754 -18.1754 -18.1453 -18.1453 -4.9515 -4.9515 -4.8602 -4.8602 -3.2241 -3.2241 -3.1123 -3.1123 -3.0430 -3.0430 -2.8893 -2.8893 -2.6407 -2.6407 -2.6212 -2.6212 -2.5957 -2.5957 -2.5741 -2.5741 -2.5212 -2.5212 -2.4169 -2.4169 -2.3967 -2.3967 -2.3385 -2.3385 -0.6232 -0.6232 -0.6064 -0.6064 -0.5347 -0.5347 -0.4863 -0.4863 -0.4693 -0.4693 -0.4178 -0.4178 -0.3711 -0.3711 -0.2877 -0.2877 -0.2495 -0.2495 -0.2299 -0.2299 -0.1827 -0.1827 -0.1364 -0.1364 2.2141 2.2141 3.2627 3.2627 4.7296 4.7296 6.0327 6.0327 8.0668 8.0668 8.6421 8.6421 9.1509 9.1509 9.7041 9.7041 10.3554 10.3554 11.0010 11.0010 11.6203 11.6203 12.1389 12.1389 12.5248 12.5248 12.6166 12.6168 13.0015 13.0016 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 0.2062 ( 6857 PWs) bands (ev): -18.1679 -18.1679 -18.1528 -18.1528 -4.9247 -4.9247 -4.8791 -4.8791 -3.1546 -3.1546 -3.0926 -3.0926 -3.0616 -3.0616 -2.9742 -2.9742 -2.6431 -2.6431 -2.6210 -2.6210 -2.6018 -2.6018 -2.5885 -2.5885 -2.4999 -2.4999 -2.4387 -2.4387 -2.3865 -2.3865 -2.3344 -2.3344 -0.6256 -0.6256 -0.6041 -0.6041 -0.5227 -0.5227 -0.5038 -0.5038 -0.4538 -0.4538 -0.4289 -0.4289 -0.3463 -0.3463 -0.3018 -0.3018 -0.2635 -0.2635 -0.2262 -0.2262 -0.1858 -0.1858 -0.1388 -0.1388 2.4227 2.4227 2.9163 2.9163 5.0961 5.0961 5.7020 5.7020 8.3862 8.3862 8.7857 8.7857 9.2116 9.2116 9.6080 9.6080 10.6595 10.6595 11.1728 11.1728 11.4270 11.4270 11.7715 11.7715 11.9207 11.9207 12.4734 12.4734 13.3198 13.3199 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 ( 6841 PWs) bands (ev): -18.1735 -18.1735 -18.1439 -18.1439 -4.9547 -4.9547 -4.8736 -4.8736 -3.2224 -3.2224 -3.0963 -3.0963 -3.0460 -3.0460 -2.8898 -2.8898 -2.6420 -2.6420 -2.6261 -2.6261 -2.5940 -2.5940 -2.5730 -2.5730 -2.5440 -2.5440 -2.4899 -2.4899 -2.4111 -2.4111 -2.3229 -2.3229 -0.6028 -0.6028 -0.5789 -0.5789 -0.5569 -0.5569 -0.5181 -0.5181 -0.4843 -0.4843 -0.4282 -0.4282 -0.3843 -0.3843 -0.3004 -0.3004 -0.2570 -0.2570 -0.2053 -0.2053 -0.1553 -0.1553 -0.1171 -0.1171 3.0263 3.0263 3.5869 3.5869 4.0459 4.0459 5.0126 5.0126 8.0064 8.0064 8.6000 8.6000 8.9566 8.9566 9.3627 9.3627 10.7479 10.7479 11.0779 11.0779 12.0878 12.0878 12.4087 12.4087 12.6189 12.6189 12.7441 12.7442 13.3727 13.3727 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 0.2062 ( 6834 PWs) bands (ev): -18.1661 -18.1661 -18.1513 -18.1513 -4.9307 -4.9307 -4.8900 -4.8900 -3.1555 -3.1555 -3.0940 -3.0940 -3.0473 -3.0473 -2.9780 -2.9780 -2.6449 -2.6449 -2.6197 -2.6197 -2.6038 -2.6038 -2.5788 -2.5788 -2.5131 -2.5131 -2.4962 -2.4962 -2.3984 -2.3984 -2.3482 -2.3482 -0.6115 -0.6115 -0.5806 -0.5806 -0.5455 -0.5455 -0.5270 -0.5270 -0.4700 -0.4700 -0.4337 -0.4337 -0.3575 -0.3575 -0.3162 -0.3162 -0.2463 -0.2463 -0.2230 -0.2230 -0.1572 -0.1572 -0.1246 -0.1246 3.1259 3.1259 3.3747 3.3747 4.3322 4.3322 4.7776 4.7776 8.2923 8.2923 8.6096 8.6096 9.0951 9.0951 9.4534 9.4534 10.6835 10.6835 11.1275 11.1275 11.7650 11.7650 12.0506 12.0506 12.5300 12.5300 12.9261 12.9261 13.2672 13.2673 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 ( 6846 PWs) bands (ev): -18.1729 -18.1729 -18.1434 -18.1434 -4.9566 -4.9566 -4.8764 -4.8764 -3.2319 -3.2319 -3.1045 -3.1045 -3.0180 -3.0180 -2.8793 -2.8793 -2.6427 -2.6427 -2.6360 -2.6360 -2.6198 -2.6198 -2.5956 -2.5956 -2.5175 -2.5175 -2.5047 -2.5047 -2.3876 -2.3876 -2.3476 -2.3476 -0.5937 -0.5937 -0.5916 -0.5916 -0.5539 -0.5539 -0.5097 -0.5097 -0.4771 -0.4771 -0.4393 -0.4393 -0.3820 -0.3820 -0.3297 -0.3297 -0.2889 -0.2889 -0.2009 -0.2009 -0.1122 -0.1122 -0.1073 -0.1073 3.5766 3.5766 3.6770 3.6770 4.1182 4.1182 4.1809 4.1809 7.4958 7.4958 8.8684 8.8684 8.9521 8.9521 9.5351 9.5351 11.2310 11.2310 11.5122 11.5122 11.7715 11.7715 12.1372 12.1372 12.5448 12.5448 12.6608 12.6608 13.0102 13.0102 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 0.2062 ( 6849 PWs) bands (ev): -18.1656 -18.1656 -18.1508 -18.1508 -4.9332 -4.9332 -4.8926 -4.8926 -3.1648 -3.1648 -3.1020 -3.1020 -3.0228 -3.0228 -2.9803 -2.9803 -2.6437 -2.6437 -2.6350 -2.6350 -2.5837 -2.5837 -2.5660 -2.5660 -2.5345 -2.5345 -2.5101 -2.5101 -2.3843 -2.3843 -2.3774 -2.3774 -0.6091 -0.6091 -0.5807 -0.5807 -0.5430 -0.5430 -0.5213 -0.5213 -0.4800 -0.4800 -0.4193 -0.4193 -0.3641 -0.3641 -0.3574 -0.3574 -0.2655 -0.2655 -0.2175 -0.2175 -0.1266 -0.1266 -0.1050 -0.1050 3.5584 3.5584 3.6276 3.6276 4.1745 4.1745 4.1883 4.1883 7.8779 7.8779 8.7001 8.7001 9.0483 9.0483 9.3188 9.3188 11.0058 11.0058 11.1075 11.1075 12.1461 12.1461 12.2287 12.2287 12.6782 12.6783 12.8988 12.8989 13.3205 13.3205 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 0.1925-0.2062 ( 6880 PWs) bands (ev): -18.1697 -18.1697 -18.1544 -18.1544 -4.9195 -4.9195 -4.8671 -4.8671 -3.1629 -3.1629 -3.0983 -3.0983 -3.0619 -3.0619 -2.9755 -2.9755 -2.6413 -2.6413 -2.6178 -2.6178 -2.5962 -2.5962 -2.5780 -2.5780 -2.4741 -2.4741 -2.4288 -2.4288 -2.3484 -2.3484 -2.3279 -2.3279 -0.6426 -0.6426 -0.6211 -0.6211 -0.5030 -0.5030 -0.4647 -0.4647 -0.4378 -0.4378 -0.4183 -0.4183 -0.3284 -0.3284 -0.2916 -0.2916 -0.2757 -0.2757 -0.2650 -0.2650 -0.1845 -0.1845 -0.1702 -0.1702 1.9725 1.9725 2.6129 2.6129 5.6717 5.6717 6.5681 6.5681 8.4384 8.4384 9.2166 9.2166 9.3446 9.3446 9.7539 9.7539 10.4489 10.4489 10.7930 10.7930 11.2808 11.2808 11.6579 11.6579 11.7362 11.7362 12.1326 12.1326 12.6150 12.6150 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 0.3849-0.2062 ( 6841 PWs) bands (ev): -18.1673 -18.1673 -18.1523 -18.1523 -4.9265 -4.9265 -4.8832 -4.8832 -3.1487 -3.1487 -3.0917 -3.0917 -3.0604 -3.0604 -2.9822 -2.9822 -2.6354 -2.6354 -2.6222 -2.6222 -2.6034 -2.6034 -2.5870 -2.5870 -2.5065 -2.5065 -2.4688 -2.4688 -2.3844 -2.3844 -2.3336 -2.3336 -0.6154 -0.6154 -0.6057 -0.6057 -0.5280 -0.5280 -0.5040 -0.5040 -0.4687 -0.4687 -0.4430 -0.4430 -0.3393 -0.3393 -0.2846 -0.2846 -0.2425 -0.2425 -0.2374 -0.2374 -0.1765 -0.1765 -0.1536 -0.1536 2.6234 2.6234 3.0423 3.0423 4.8075 4.8075 5.4181 5.4181 8.5431 8.5431 8.9157 8.9157 9.1585 9.1585 9.5800 9.5800 10.0840 10.0840 11.1114 11.1114 11.3606 11.3606 12.1570 12.1570 12.3824 12.3824 12.6220 12.6220 13.1298 13.1298 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 0.0072 0.0072 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 0.4811-0.2062 ( 6834 PWs) bands (ev): -18.1661 -18.1661 -18.1513 -18.1513 -4.9307 -4.9307 -4.8900 -4.8900 -3.1555 -3.1555 -3.0940 -3.0940 -3.0473 -3.0473 -2.9780 -2.9780 -2.6449 -2.6449 -2.6197 -2.6197 -2.6038 -2.6038 -2.5788 -2.5788 -2.5131 -2.5131 -2.4962 -2.4962 -2.3984 -2.3984 -2.3482 -2.3482 -0.6115 -0.6115 -0.5806 -0.5806 -0.5455 -0.5455 -0.5270 -0.5270 -0.4700 -0.4700 -0.4337 -0.4337 -0.3575 -0.3575 -0.3162 -0.3162 -0.2463 -0.2463 -0.2230 -0.2230 -0.1572 -0.1572 -0.1246 -0.1246 3.1259 3.1259 3.3747 3.3747 4.3322 4.3322 4.7776 4.7776 8.2923 8.2923 8.6096 8.6096 9.0951 9.0951 9.4534 9.4534 10.6835 10.6835 11.1275 11.1275 11.7650 11.7650 12.0506 12.0506 12.5300 12.5300 12.9261 12.9261 13.2672 13.2672 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 10.0171 ev ! total energy = -591.67485615 Ry Harris-Foulkes estimate = -591.67485616 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -131.58122356 Ry hartree contribution = 115.57990991 Ry xc contribution = -169.58704771 Ry ewald contribution = -406.08647686 Ry smearing contrib. (-TS) = -0.00001793 Ry convergence has been achieved in 15 iterations Writing output data file BaTl2.save init_run : 3.02s CPU 3.14s WALL ( 1 calls) electrons : 67.04s CPU 68.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.19s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 55.61s CPU 56.19s WALL ( 16 calls) sum_band : 9.72s CPU 9.80s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 1.64s CPU 1.67s WALL ( 16 calls) mix_rho : 0.07s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 561 calls) cegterg : 52.38s CPU 52.86s WALL ( 272 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.92s WALL ( 272 calls) addusdens : 0.87s CPU 0.88s WALL ( 16 calls) Called by *egterg: h_psi : 31.89s CPU 32.14s WALL ( 1044 calls) s_psi : 2.94s CPU 2.92s WALL ( 1044 calls) g_psi : 0.05s CPU 0.08s WALL ( 755 calls) cdiaghg : 11.87s CPU 11.98s WALL ( 1010 calls) cegterg:over : 2.07s CPU 2.14s WALL ( 755 calls) cegterg:upda : 1.80s CPU 1.74s WALL ( 755 calls) cegterg:last : 0.66s CPU 0.71s WALL ( 272 calls) cdiaghg:chol : 0.79s CPU 0.71s WALL ( 1010 calls) cdiaghg:inve : 0.43s CPU 0.48s WALL ( 1010 calls) cdiaghg:para : 0.89s CPU 0.91s WALL ( 2020 calls) Called by h_psi: h_psi:vloc : 25.78s CPU 26.07s WALL ( 1044 calls) h_psi:vnl : 5.92s CPU 5.91s WALL ( 1044 calls) add_vuspsi : 3.25s CPU 3.22s WALL ( 1044 calls) General routines calbec : 3.74s CPU 3.78s WALL ( 1316 calls) fft : 0.18s CPU 0.17s WALL ( 490 calls) ffts : 0.03s CPU 0.03s WALL ( 128 calls) fftw : 29.28s CPU 29.58s WALL ( 275132 calls) interpolate : 0.09s CPU 0.07s WALL ( 128 calls) Parallel routines fft_scatter : 9.96s CPU 9.91s WALL ( 275750 calls) PWSCF : 1m13.66s CPU 1m16.17s WALL This run was terminated on: 14:12:19 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=