Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:37 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 27 8 1110 825 143 Max 34 28 9 1115 849 149 Sum 2393 1979 611 80031 60387 10443 bravais-lattice index = 14 lattice parameter (alat) = 12.5078 a.u. unit-cell volume = 1481.4314 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 217.0000 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)= 12.507755 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.265896 celldm(5)= -0.265896 celldm(6)= -0.468208 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.468208 0.883618 0.000000 ) a(3) = ( -0.265896 -0.441809 0.856799 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.529876 0.583568 ) b(2) = ( 0.000000 1.131711 0.583568 ) b(3) = ( 0.000000 0.000000 1.167135 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) In 13.00 114.81800 In( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2658958 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4418091 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2658958 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4418091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2917838), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5835676), wk = 0.0156250 k( 4) = ( 0.0000000 0.2829277 0.1458919), wk = 0.0625000 k( 5) = ( 0.0000000 0.2829277 0.4376757), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5658553 -0.2917838), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5658553 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1324691 0.1458919), wk = 0.0625000 k( 9) = ( 0.2500000 0.1324691 0.4376757), wk = 0.0625000 k( 10) = ( 0.2500000 0.4153967 0.2917838), wk = 0.0625000 k( 11) = ( 0.2500000 0.4153967 0.5835676), wk = 0.0312500 k( 12) = ( 0.2500000 0.4153967 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4333862 -0.1458919), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4333862 -0.7294595), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1504586 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1504586 0.2917838), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1504586 -0.5835676), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2649382 -0.2917838), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2649382 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0179895 -0.1458919), wk = 0.0625000 k( 21) = ( -0.5000000 0.0179895 -0.7294595), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8307935 -0.5835676), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8307935 -0.2917838), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8307935 -1.1671352), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 80031 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 60387 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 220, 92) NL pseudopotentials 0.32 Mb ( 110, 192) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1111) G-vector shells 0.00 Mb ( 519) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 220, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 75.98987, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.8 secs total energy = -596.55560609 Ry Harris-Foulkes estimate = -596.73844087 Ry estimated scf accuracy < 0.25678637 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 3.5 total cpu time spent up to now is 37.3 secs total energy = -596.62062803 Ry Harris-Foulkes estimate = -596.71244359 Ry estimated scf accuracy < 0.16401428 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.1 secs total energy = -596.65527468 Ry Harris-Foulkes estimate = -596.65973794 Ry estimated scf accuracy < 0.01062987 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 5.0 total cpu time spent up to now is 60.4 secs total energy = -596.59668518 Ry Harris-Foulkes estimate = -596.70679606 Ry estimated scf accuracy < 5.16194664 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 3.2 total cpu time spent up to now is 72.0 secs total energy = -596.65924138 Ry Harris-Foulkes estimate = -596.65956539 Ry estimated scf accuracy < 0.00305329 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 2.6 total cpu time spent up to now is 80.6 secs total energy = -596.65940862 Ry Harris-Foulkes estimate = -596.65944837 Ry estimated scf accuracy < 0.00043121 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 90.4 secs total energy = -596.65912645 Ry Harris-Foulkes estimate = -596.65979973 Ry estimated scf accuracy < 0.02483118 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 100.2 secs total energy = -596.65945948 Ry Harris-Foulkes estimate = -596.65946047 Ry estimated scf accuracy < 0.00003581 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 108.6 secs total energy = -596.65946045 Ry Harris-Foulkes estimate = -596.65946044 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 119.3 secs total energy = -596.65946050 Ry Harris-Foulkes estimate = -596.65946053 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 129.6 secs total energy = -596.65946051 Ry Harris-Foulkes estimate = -596.65946052 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 139.3 secs total energy = -596.65946052 Ry Harris-Foulkes estimate = -596.65946052 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 147.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7577 PWs) bands (ev): -7.1587 -7.1587 -7.1294 -7.1294 -7.1276 -7.1276 -7.1260 -7.1260 -6.4364 -6.4364 -6.4092 -6.4092 -6.3351 -6.3351 -6.3162 -6.3162 -6.2534 -6.2534 -6.2491 -6.2491 -6.2251 -6.2251 -6.1133 -6.1133 -5.9182 -5.9182 -5.9139 -5.9139 -5.4113 -5.4113 -4.9355 -4.9355 -4.7989 -4.7989 -4.2877 -4.2877 -3.4245 -3.4245 -3.2076 -3.2076 -3.1944 -3.1944 -2.8007 -2.8007 -2.7215 -2.7215 -2.6527 -2.6527 1.0090 1.0090 1.3524 1.3524 2.9203 2.9203 3.3417 3.3417 3.5200 3.5200 3.6748 3.6748 3.6959 3.6959 3.7382 3.7382 4.2567 4.2567 4.7092 4.7092 5.8415 5.8415 6.2832 6.2832 6.2972 6.2972 6.3681 6.3681 8.8739 8.8739 9.5664 9.5664 10.1661 10.1661 10.9654 10.9654 11.2854 11.2854 12.0201 12.0201 12.2413 12.2413 12.4507 12.4507 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 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 0.0000 0.2918 ( 7559 PWs) bands (ev): -7.1581 -7.1581 -7.1291 -7.1291 -7.1265 -7.1265 -7.1208 -7.1208 -6.3867 -6.3867 -6.3657 -6.3657 -6.3253 -6.3253 -6.3124 -6.3124 -6.2534 -6.2534 -6.2422 -6.2422 -6.2271 -6.2271 -6.1401 -6.1401 -5.9429 -5.9429 -5.9000 -5.9000 -5.3894 -5.3894 -4.9640 -4.9640 -4.8107 -4.8107 -4.3454 -4.3454 -3.4122 -3.4122 -3.2103 -3.2103 -3.1982 -3.1982 -2.8340 -2.8340 -2.8131 -2.8131 -2.6861 -2.6861 0.8341 0.8341 1.2668 1.2668 2.6305 2.6305 3.1193 3.1193 3.2783 3.2783 3.7122 3.7122 4.2178 4.2178 4.6917 4.6917 4.7374 4.7374 5.4161 5.4161 5.4848 5.4848 6.0744 6.0744 6.5494 6.5494 6.7354 6.7354 8.5714 8.5714 9.0717 9.0717 9.4406 9.4406 10.9522 10.9522 11.0110 11.0110 11.3409 11.3409 11.7501 11.7501 12.2133 12.2134 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 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 0.0000-0.5836 ( 7538 PWs) bands (ev): -7.1576 -7.1576 -7.1283 -7.1283 -7.1230 -7.1230 -7.1187 -7.1187 -6.3373 -6.3373 -6.3331 -6.3331 -6.3159 -6.3159 -6.2660 -6.2660 -6.2533 -6.2533 -6.2455 -6.2455 -6.2224 -6.2224 -6.1888 -6.1888 -5.9750 -5.9750 -5.8787 -5.8787 -5.3534 -5.3534 -5.0093 -5.0093 -4.8174 -4.8174 -4.4148 -4.4148 -3.3950 -3.3950 -3.2125 -3.2125 -3.2037 -3.2037 -2.9311 -2.9311 -2.8645 -2.8645 -2.6928 -2.6928 0.6954 0.6954 1.3274 1.3274 2.0927 2.0927 2.9704 2.9704 3.4922 3.4922 3.9028 3.9028 4.5998 4.5998 5.2845 5.2845 5.4698 5.4698 5.7002 5.7002 5.8188 5.8188 6.1970 6.1970 6.2152 6.2152 6.9535 6.9535 8.4784 8.4784 8.7755 8.7755 8.8186 8.8186 9.9361 9.9361 9.9655 9.9655 10.7930 10.7930 12.0137 12.0137 12.2873 12.2873 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 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 0.2829 0.1459 ( 7569 PWs) bands (ev): -7.1484 -7.1484 -7.1299 -7.1299 -7.1268 -7.1268 -7.1212 -7.1212 -6.3780 -6.3780 -6.3527 -6.3527 -6.3231 -6.3231 -6.2937 -6.2937 -6.2616 -6.2616 -6.2518 -6.2518 -6.2305 -6.2305 -6.1236 -6.1236 -5.9207 -5.9207 -5.8761 -5.8761 -5.4235 -5.4235 -4.9550 -4.9550 -4.8573 -4.8573 -4.3997 -4.3997 -3.3921 -3.3921 -3.2180 -3.2180 -3.1865 -3.1865 -2.9470 -2.9470 -2.7310 -2.7310 -2.7054 -2.7054 0.8110 0.8110 1.2895 1.2895 2.7725 2.7725 2.8022 2.8022 3.5898 3.5898 3.6851 3.6851 4.0934 4.0934 4.6254 4.6254 4.7343 4.7343 5.5370 5.5370 6.0285 6.0285 6.1501 6.1501 6.1968 6.1968 6.5750 6.5750 8.7729 8.7729 9.1655 9.1655 9.7882 9.7882 10.7472 10.7472 10.8908 10.8908 11.1359 11.1359 11.5045 11.5045 12.2203 12.2203 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 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 0.2829 0.4377 ( 7541 PWs) bands (ev): -7.1484 -7.1484 -7.1279 -7.1279 -7.1238 -7.1238 -7.1193 -7.1193 -6.3474 -6.3474 -6.3357 -6.3357 -6.3135 -6.3135 -6.2778 -6.2778 -6.2596 -6.2596 -6.2451 -6.2451 -6.1979 -6.1979 -6.1438 -6.1438 -5.9403 -5.9403 -5.8499 -5.8499 -5.4170 -5.4170 -4.9891 -4.9891 -4.8645 -4.8645 -4.4647 -4.4647 -3.3837 -3.3837 -3.2203 -3.2203 -3.1810 -3.1810 -2.9878 -2.9878 -2.8497 -2.8497 -2.7232 -2.7232 0.7955 0.7955 1.1867 1.1867 2.1894 2.1894 2.6619 2.6619 3.8107 3.8107 4.5113 4.5113 4.7677 4.7677 4.9155 4.9155 5.3095 5.3095 5.4681 5.4681 5.7136 5.7136 6.0517 6.0517 6.2535 6.2535 6.8849 6.8849 8.2283 8.2283 9.2000 9.2000 9.5540 9.5540 10.1974 10.1974 10.4044 10.4044 11.1805 11.1805 11.5589 11.5589 11.7040 11.7040 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 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 = 0.0000-0.5659-0.2918 ( 7552 PWs) bands (ev): -7.1329 -7.1329 -7.1329 -7.1329 -7.1226 -7.1226 -7.1226 -7.1226 -6.3304 -6.3304 -6.3304 -6.3304 -6.2983 -6.2983 -6.2983 -6.2983 -6.2661 -6.2661 -6.2661 -6.2661 -6.1561 -6.1561 -6.1561 -6.1561 -5.8531 -5.8531 -5.8531 -5.8531 -5.3024 -5.3024 -5.3024 -5.3024 -4.6367 -4.6367 -4.6367 -4.6367 -3.3045 -3.3045 -3.3045 -3.3045 -3.1267 -3.1267 -3.1267 -3.1267 -2.7556 -2.7556 -2.7556 -2.7556 0.9932 0.9932 0.9932 0.9932 2.3689 2.3689 2.3689 2.3689 4.1409 4.1409 4.1409 4.1409 4.8898 4.8898 4.8898 4.8898 5.4865 5.4865 5.4865 5.4865 5.9543 5.9543 5.9543 5.9543 6.5535 6.5535 6.5535 6.5535 8.6667 8.6667 8.6667 8.6667 10.2320 10.2320 10.2320 10.2320 10.5636 10.5636 10.5636 10.5636 11.6050 11.6050 11.6050 11.6050 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 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 = 0.0000-0.5659 0.0000 ( 7551 PWs) bands (ev): -7.1343 -7.1343 -7.1311 -7.1311 -7.1252 -7.1252 -7.1205 -7.1205 -6.3351 -6.3351 -6.3266 -6.3266 -6.3046 -6.3046 -6.2895 -6.2895 -6.2680 -6.2680 -6.2644 -6.2644 -6.1739 -6.1739 -6.1340 -6.1340 -5.9047 -5.9047 -5.8072 -5.8072 -5.3151 -5.3151 -5.2861 -5.2861 -4.6669 -4.6669 -4.6081 -4.6081 -3.3056 -3.3056 -3.3042 -3.3042 -3.1400 -3.1400 -3.1059 -3.1059 -2.7707 -2.7707 -2.7545 -2.7545 0.8700 0.8700 1.1696 1.1696 2.2446 2.2446 2.5017 2.5017 3.8442 3.8442 4.2146 4.2146 4.8764 4.8764 5.1221 5.1221 5.3800 5.3800 5.5673 5.5673 5.8622 5.8622 6.0794 6.0794 6.3213 6.3213 6.8242 6.8242 8.2129 8.2129 8.9544 8.9544 10.0623 10.0623 10.4464 10.4464 10.7504 10.7504 10.9496 10.9496 11.2199 11.2199 11.4261 11.4261 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 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 = 0.2500 0.1325 0.1459 ( 7569 PWs) bands (ev): -7.1484 -7.1484 -7.1299 -7.1299 -7.1268 -7.1268 -7.1212 -7.1212 -6.3780 -6.3780 -6.3527 -6.3527 -6.3231 -6.3231 -6.2937 -6.2937 -6.2616 -6.2616 -6.2518 -6.2518 -6.2305 -6.2305 -6.1236 -6.1236 -5.9207 -5.9207 -5.8761 -5.8761 -5.4235 -5.4235 -4.9550 -4.9550 -4.8573 -4.8573 -4.3997 -4.3997 -3.3921 -3.3921 -3.2180 -3.2180 -3.1865 -3.1865 -2.9470 -2.9470 -2.7310 -2.7310 -2.7054 -2.7054 0.8110 0.8110 1.2895 1.2895 2.7725 2.7725 2.8022 2.8022 3.5898 3.5898 3.6851 3.6851 4.0934 4.0934 4.6254 4.6254 4.7343 4.7343 5.5370 5.5370 6.0285 6.0285 6.1502 6.1502 6.1968 6.1968 6.5750 6.5750 8.7729 8.7729 9.1655 9.1655 9.7882 9.7882 10.7472 10.7472 10.8908 10.8908 11.1359 11.1359 11.5045 11.5045 12.2202 12.2202 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 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 = 0.2500 0.1325 0.4377 ( 7541 PWs) bands (ev): -7.1484 -7.1484 -7.1279 -7.1279 -7.1238 -7.1238 -7.1193 -7.1193 -6.3474 -6.3474 -6.3357 -6.3357 -6.3135 -6.3135 -6.2778 -6.2778 -6.2596 -6.2596 -6.2451 -6.2451 -6.1979 -6.1979 -6.1438 -6.1438 -5.9403 -5.9403 -5.8499 -5.8499 -5.4170 -5.4170 -4.9891 -4.9891 -4.8645 -4.8645 -4.4647 -4.4647 -3.3837 -3.3837 -3.2203 -3.2203 -3.1810 -3.1810 -2.9878 -2.9878 -2.8497 -2.8497 -2.7232 -2.7232 0.7955 0.7955 1.1867 1.1867 2.1894 2.1894 2.6619 2.6619 3.8107 3.8107 4.5113 4.5113 4.7677 4.7677 4.9155 4.9155 5.3095 5.3095 5.4681 5.4681 5.7136 5.7136 6.0517 6.0517 6.2535 6.2535 6.8849 6.8849 8.2283 8.2283 9.2000 9.2000 9.5540 9.5540 10.1974 10.1974 10.4044 10.4044 11.1805 11.1805 11.5589 11.5589 11.7040 11.7040 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 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 = 0.2500 0.4154 0.2918 ( 7551 PWs) bands (ev): -7.1343 -7.1343 -7.1311 -7.1311 -7.1252 -7.1252 -7.1205 -7.1205 -6.3351 -6.3351 -6.3266 -6.3266 -6.3046 -6.3046 -6.2895 -6.2895 -6.2680 -6.2680 -6.2644 -6.2644 -6.1739 -6.1739 -6.1340 -6.1340 -5.9047 -5.9047 -5.8072 -5.8072 -5.3151 -5.3151 -5.2861 -5.2861 -4.6669 -4.6669 -4.6081 -4.6081 -3.3056 -3.3056 -3.3042 -3.3042 -3.1400 -3.1400 -3.1059 -3.1059 -2.7707 -2.7707 -2.7545 -2.7545 0.8700 0.8700 1.1696 1.1696 2.2446 2.2446 2.5017 2.5017 3.8442 3.8442 4.2146 4.2146 4.8764 4.8764 5.1221 5.1221 5.3800 5.3800 5.5673 5.5673 5.8622 5.8622 6.0794 6.0794 6.3213 6.3213 6.8242 6.8242 8.2129 8.2129 8.9544 8.9544 10.0623 10.0623 10.4464 10.4464 10.7504 10.7504 10.9496 10.9496 11.2199 11.2199 11.4261 11.4261 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 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 = 0.2500 0.4154 0.5836 ( 7544 PWs) bands (ev): -7.1323 -7.1323 -7.1323 -7.1323 -7.1228 -7.1228 -7.1228 -7.1228 -6.3336 -6.3336 -6.3336 -6.3336 -6.2938 -6.2938 -6.2938 -6.2938 -6.2680 -6.2680 -6.2680 -6.2680 -6.1450 -6.1450 -6.1450 -6.1450 -5.8599 -5.8599 -5.8599 -5.8599 -5.3007 -5.3007 -5.3007 -5.3007 -4.6436 -4.6436 -4.6436 -4.6436 -3.3054 -3.3054 -3.3054 -3.3054 -3.1196 -3.1196 -3.1196 -3.1196 -2.7776 -2.7776 -2.7776 -2.7776 1.0463 1.0463 1.0463 1.0463 2.3062 2.3062 2.3062 2.3062 4.5839 4.5839 4.5839 4.5839 4.8610 4.8610 4.8610 4.8610 5.1430 5.1430 5.1430 5.1430 5.7792 5.7792 5.7792 5.7792 6.5199 6.5199 6.5199 6.5199 8.5273 8.5273 8.5273 8.5273 10.7371 10.7371 10.7371 10.7371 11.2077 11.2077 11.2077 11.2077 11.2958 11.2958 11.2958 11.2958 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 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 = 0.2500 0.4154-0.0000 ( 7554 PWs) bands (ev): -7.1357 -7.1357 -7.1292 -7.1292 -7.1282 -7.1282 -7.1186 -7.1186 -6.3342 -6.3342 -6.3201 -6.3201 -6.3184 -6.3184 -6.2832 -6.2832 -6.2636 -6.2636 -6.2621 -6.2621 -6.1978 -6.1978 -6.1231 -6.1231 -5.9516 -5.9516 -5.7620 -5.7620 -5.3258 -5.3258 -5.2680 -5.2680 -4.6914 -4.6914 -4.5740 -4.5740 -3.3061 -3.3061 -3.3042 -3.3042 -3.1524 -3.1524 -3.0852 -3.0852 -2.7655 -2.7655 -2.7570 -2.7570 0.7341 0.7341 1.3551 1.3551 2.1993 2.1993 2.8962 2.8962 3.3757 3.3757 3.4297 3.4297 5.0258 5.0258 5.5284 5.5284 5.5932 5.5932 5.6597 5.6597 6.0191 6.0191 6.1001 6.1001 6.2793 6.2793 7.2379 7.2379 8.1981 8.1981 9.1369 9.1369 9.3308 9.3308 9.5960 9.5960 11.0338 11.0338 11.1685 11.1685 11.4988 11.4988 11.5188 11.5188 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 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 = 0.2500-0.4334-0.1459 ( 7541 PWs) bands (ev): -7.1484 -7.1484 -7.1279 -7.1279 -7.1238 -7.1238 -7.1193 -7.1193 -6.3474 -6.3474 -6.3357 -6.3357 -6.3135 -6.3135 -6.2778 -6.2778 -6.2596 -6.2596 -6.2451 -6.2451 -6.1979 -6.1979 -6.1438 -6.1438 -5.9403 -5.9403 -5.8499 -5.8499 -5.4170 -5.4170 -4.9891 -4.9891 -4.8645 -4.8645 -4.4647 -4.4647 -3.3837 -3.3837 -3.2203 -3.2203 -3.1810 -3.1810 -2.9878 -2.9878 -2.8497 -2.8497 -2.7232 -2.7232 0.7955 0.7955 1.1867 1.1867 2.1894 2.1894 2.6619 2.6619 3.8107 3.8107 4.5113 4.5113 4.7677 4.7677 4.9155 4.9155 5.3095 5.3095 5.4681 5.4681 5.7136 5.7136 6.0517 6.0517 6.2535 6.2535 6.8849 6.8849 8.2283 8.2283 9.2000 9.2000 9.5540 9.5540 10.1974 10.1974 10.4044 10.4044 11.1805 11.1805 11.5589 11.5589 11.7040 11.7040 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 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 = 0.2500-0.4334-0.7295 ( 7545 PWs) bands (ev): -7.1487 -7.1487 -7.1270 -7.1270 -7.1216 -7.1216 -7.1173 -7.1173 -6.3386 -6.3386 -6.3266 -6.3266 -6.2967 -6.2967 -6.2760 -6.2760 -6.2595 -6.2595 -6.2443 -6.2443 -6.1969 -6.1969 -6.1228 -6.1228 -5.9298 -5.9298 -5.8235 -5.8235 -5.4076 -5.4076 -5.0305 -5.0305 -4.8495 -4.8495 -4.5271 -4.5271 -3.3768 -3.3768 -3.2225 -3.2225 -3.1725 -3.1725 -3.0256 -3.0256 -2.8471 -2.8471 -2.8377 -2.8377 0.7560 0.7560 0.9650 0.9650 1.7733 1.7733 2.9850 2.9850 4.1779 4.1779 4.6585 4.6585 5.0736 5.0736 5.2059 5.2059 5.5467 5.5467 5.6725 5.6725 5.8240 5.8240 6.0231 6.0231 6.2367 6.2367 7.3540 7.3540 8.4096 8.4096 9.0464 9.0464 9.3917 9.3917 9.5237 9.5237 9.6173 9.6173 11.1744 11.1744 11.3661 11.3661 11.5024 11.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1505 0.0000 ( 7559 PWs) bands (ev): -7.1581 -7.1581 -7.1291 -7.1291 -7.1265 -7.1265 -7.1208 -7.1208 -6.3867 -6.3867 -6.3657 -6.3657 -6.3253 -6.3253 -6.3124 -6.3124 -6.2534 -6.2534 -6.2422 -6.2422 -6.2271 -6.2271 -6.1401 -6.1401 -5.9429 -5.9429 -5.9000 -5.9000 -5.3894 -5.3894 -4.9640 -4.9640 -4.8107 -4.8107 -4.3454 -4.3454 -3.4122 -3.4122 -3.2103 -3.2103 -3.1982 -3.1982 -2.8340 -2.8340 -2.8131 -2.8131 -2.6861 -2.6861 0.8341 0.8341 1.2668 1.2668 2.6305 2.6305 3.1193 3.1193 3.2783 3.2783 3.7122 3.7122 4.2178 4.2178 4.6917 4.6917 4.7374 4.7374 5.4161 5.4161 5.4848 5.4848 6.0744 6.0744 6.5494 6.5494 6.7354 6.7354 8.5714 8.5714 9.0717 9.0717 9.4406 9.4406 10.9522 10.9522 11.0110 11.0110 11.3409 11.3409 11.7501 11.7501 12.2133 12.2134 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 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 = 0.2500-0.1505 0.2918 ( 7584 PWs) bands (ev): -7.1578 -7.1578 -7.1286 -7.1286 -7.1249 -7.1249 -7.1176 -7.1176 -6.3654 -6.3654 -6.3503 -6.3503 -6.3205 -6.3205 -6.2663 -6.2663 -6.2534 -6.2534 -6.2464 -6.2464 -6.2223 -6.2223 -6.1403 -6.1403 -5.9387 -5.9387 -5.9175 -5.9175 -5.3636 -5.3636 -4.9830 -4.9830 -4.8318 -4.8318 -4.3983 -4.3983 -3.4000 -3.4000 -3.2132 -3.2132 -3.2014 -3.2014 -2.8670 -2.8670 -2.8177 -2.8177 -2.7953 -2.7953 0.6421 0.6421 1.1528 1.1528 2.1655 2.1655 3.2957 3.2957 3.7382 3.7382 4.0776 4.0776 4.3866 4.3866 4.9094 4.9094 5.2740 5.2740 5.6415 5.6415 5.8546 5.8546 5.9226 5.9226 6.1229 6.1229 6.9753 6.9753 8.7020 8.7020 8.8153 8.8153 8.9464 8.9464 10.8895 10.8895 10.9560 10.9560 11.0912 11.0912 11.2575 11.2575 11.4050 11.4050 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 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 = 0.2500-0.1505-0.5836 ( 7542 PWs) bands (ev): -7.1574 -7.1574 -7.1267 -7.1267 -7.1228 -7.1228 -7.1160 -7.1160 -6.3439 -6.3439 -6.3240 -6.3240 -6.3119 -6.3119 -6.2756 -6.2756 -6.2555 -6.2555 -6.2254 -6.2254 -6.2081 -6.2081 -6.1236 -6.1236 -5.9693 -5.9693 -5.9039 -5.9039 -5.3212 -5.3212 -5.0195 -5.0195 -4.8476 -4.8476 -4.4633 -4.4633 -3.3828 -3.3828 -3.2159 -3.2159 -3.2061 -3.2061 -2.9240 -2.9240 -2.8977 -2.8977 -2.8034 -2.8034 0.4940 0.4940 1.1526 1.1526 1.7220 1.7220 3.5900 3.5900 3.7457 3.7457 4.6836 4.6836 4.9989 4.9989 5.2251 5.2251 5.2848 5.2848 5.6738 5.6738 5.8923 5.8923 5.9334 5.9334 6.2210 6.2210 7.3415 7.3415 7.9959 7.9959 8.6925 8.6925 9.4452 9.4452 10.0452 10.0452 10.0600 10.0600 10.5164 10.5164 11.2045 11.2045 11.7474 11.7474 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 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 =-0.5000-0.2649-0.2918 ( 7552 PWs) bands (ev): -7.1329 -7.1329 -7.1329 -7.1329 -7.1226 -7.1226 -7.1226 -7.1226 -6.3304 -6.3304 -6.3304 -6.3304 -6.2983 -6.2983 -6.2983 -6.2983 -6.2661 -6.2661 -6.2661 -6.2661 -6.1561 -6.1561 -6.1561 -6.1561 -5.8531 -5.8531 -5.8531 -5.8531 -5.3024 -5.3024 -5.3024 -5.3024 -4.6367 -4.6367 -4.6367 -4.6367 -3.3045 -3.3045 -3.3045 -3.3045 -3.1267 -3.1267 -3.1267 -3.1267 -2.7556 -2.7556 -2.7556 -2.7556 0.9932 0.9932 0.9932 0.9932 2.3689 2.3689 2.3689 2.3689 4.1409 4.1409 4.1409 4.1409 4.8898 4.8898 4.8898 4.8898 5.4865 5.4865 5.4865 5.4865 5.9543 5.9543 5.9543 5.9543 6.5535 6.5535 6.5535 6.5535 8.6667 8.6667 8.6667 8.6667 10.2320 10.2320 10.2320 10.2320 10.5636 10.5636 10.5636 10.5636 11.6050 11.6050 11.6050 11.6050 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 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 =-0.5000-0.2649 0.0000 ( 7551 PWs) bands (ev): -7.1343 -7.1343 -7.1311 -7.1311 -7.1252 -7.1252 -7.1205 -7.1205 -6.3351 -6.3351 -6.3266 -6.3266 -6.3046 -6.3046 -6.2895 -6.2895 -6.2680 -6.2680 -6.2644 -6.2644 -6.1739 -6.1739 -6.1340 -6.1340 -5.9047 -5.9047 -5.8072 -5.8072 -5.3151 -5.3151 -5.2861 -5.2861 -4.6669 -4.6669 -4.6081 -4.6081 -3.3056 -3.3056 -3.3042 -3.3042 -3.1400 -3.1400 -3.1059 -3.1059 -2.7707 -2.7707 -2.7545 -2.7545 0.8700 0.8700 1.1696 1.1696 2.2446 2.2446 2.5017 2.5017 3.8442 3.8442 4.2146 4.2146 4.8764 4.8764 5.1221 5.1221 5.3800 5.3800 5.5673 5.5673 5.8622 5.8622 6.0794 6.0794 6.3213 6.3213 6.8242 6.8242 8.2129 8.2129 8.9544 8.9544 10.0623 10.0623 10.4464 10.4464 10.7504 10.7504 10.9496 10.9496 11.2199 11.2199 11.4261 11.4261 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 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 =-0.5000 0.0180-0.1459 ( 7541 PWs) bands (ev): -7.1484 -7.1484 -7.1279 -7.1279 -7.1238 -7.1238 -7.1193 -7.1193 -6.3474 -6.3474 -6.3357 -6.3357 -6.3135 -6.3135 -6.2778 -6.2778 -6.2596 -6.2596 -6.2451 -6.2451 -6.1979 -6.1979 -6.1438 -6.1438 -5.9403 -5.9403 -5.8499 -5.8499 -5.4170 -5.4170 -4.9891 -4.9891 -4.8645 -4.8645 -4.4647 -4.4647 -3.3837 -3.3837 -3.2203 -3.2203 -3.1810 -3.1810 -2.9878 -2.9878 -2.8497 -2.8497 -2.7232 -2.7232 0.7955 0.7955 1.1867 1.1867 2.1894 2.1894 2.6619 2.6619 3.8107 3.8107 4.5113 4.5113 4.7676 4.7676 4.9154 4.9154 5.3095 5.3095 5.4681 5.4681 5.7136 5.7136 6.0517 6.0517 6.2535 6.2535 6.8849 6.8849 8.2283 8.2283 9.2000 9.2000 9.5540 9.5540 10.1974 10.1974 10.4044 10.4044 11.1805 11.1805 11.5589 11.5589 11.7040 11.7040 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 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 =-0.5000 0.0180-0.7295 ( 7545 PWs) bands (ev): -7.1487 -7.1487 -7.1270 -7.1270 -7.1216 -7.1216 -7.1173 -7.1173 -6.3386 -6.3386 -6.3266 -6.3266 -6.2967 -6.2967 -6.2760 -6.2760 -6.2595 -6.2595 -6.2443 -6.2443 -6.1969 -6.1969 -6.1228 -6.1228 -5.9298 -5.9298 -5.8235 -5.8235 -5.4076 -5.4076 -5.0305 -5.0305 -4.8495 -4.8495 -4.5271 -4.5271 -3.3768 -3.3768 -3.2225 -3.2225 -3.1725 -3.1725 -3.0256 -3.0256 -2.8471 -2.8471 -2.8377 -2.8377 0.7560 0.7560 0.9650 0.9650 1.7733 1.7733 2.9850 2.9850 4.1779 4.1779 4.6585 4.6585 5.0736 5.0736 5.2059 5.2059 5.5467 5.5467 5.6725 5.6725 5.8240 5.8240 6.0231 6.0231 6.2367 6.2367 7.3540 7.3540 8.4096 8.4096 9.0464 9.0464 9.3917 9.3917 9.5237 9.5237 9.6173 9.6173 11.1744 11.1744 11.3661 11.3661 11.5024 11.5025 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 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 =-0.5000-0.8308-0.5836 ( 7538 PWs) bands (ev): -7.1576 -7.1576 -7.1283 -7.1283 -7.1230 -7.1230 -7.1187 -7.1187 -6.3373 -6.3373 -6.3331 -6.3331 -6.3159 -6.3159 -6.2660 -6.2660 -6.2533 -6.2533 -6.2455 -6.2455 -6.2224 -6.2224 -6.1888 -6.1888 -5.9750 -5.9750 -5.8787 -5.8787 -5.3534 -5.3534 -5.0093 -5.0093 -4.8174 -4.8174 -4.4148 -4.4148 -3.3950 -3.3950 -3.2125 -3.2125 -3.2037 -3.2037 -2.9311 -2.9311 -2.8645 -2.8645 -2.6928 -2.6928 0.6954 0.6954 1.3274 1.3274 2.0927 2.0927 2.9704 2.9704 3.4922 3.4922 3.9028 3.9028 4.5998 4.5998 5.2845 5.2845 5.4698 5.4698 5.7002 5.7002 5.8188 5.8188 6.1970 6.1970 6.2152 6.2152 6.9535 6.9535 8.4784 8.4784 8.7755 8.7755 8.8186 8.8186 9.9361 9.9361 9.9655 9.9655 10.7930 10.7930 12.0137 12.0137 12.2873 12.2873 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 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 =-0.5000-0.8308-0.2918 ( 7542 PWs) bands (ev): -7.1574 -7.1574 -7.1267 -7.1267 -7.1228 -7.1228 -7.1160 -7.1160 -6.3439 -6.3439 -6.3240 -6.3240 -6.3119 -6.3119 -6.2756 -6.2756 -6.2555 -6.2555 -6.2254 -6.2254 -6.2081 -6.2081 -6.1236 -6.1236 -5.9693 -5.9693 -5.9039 -5.9039 -5.3212 -5.3212 -5.0195 -5.0195 -4.8476 -4.8476 -4.4633 -4.4633 -3.3828 -3.3828 -3.2159 -3.2159 -3.2061 -3.2061 -2.9240 -2.9240 -2.8977 -2.8977 -2.8034 -2.8034 0.4940 0.4940 1.1526 1.1526 1.7220 1.7220 3.5900 3.5900 3.7457 3.7457 4.6836 4.6836 4.9989 4.9989 5.2251 5.2251 5.2848 5.2848 5.6738 5.6738 5.8923 5.8923 5.9334 5.9334 6.2210 6.2210 7.3415 7.3415 7.9959 7.9959 8.6925 8.6925 9.4452 9.4452 10.0452 10.0452 10.0600 10.0600 10.5164 10.5164 11.2045 11.2045 11.7474 11.7477 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 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 =-0.5000-0.8308-1.1671 ( 7526 PWs) bands (ev): -7.1572 -7.1572 -7.1235 -7.1235 -7.1218 -7.1218 -7.1160 -7.1160 -6.3229 -6.3229 -6.3165 -6.3165 -6.3160 -6.3160 -6.2929 -6.2929 -6.2574 -6.2574 -6.2250 -6.2250 -6.1902 -6.1902 -6.0353 -6.0353 -5.9740 -5.9740 -5.9326 -5.9326 -5.2670 -5.2670 -5.0473 -5.0473 -4.8737 -4.8737 -4.5258 -4.5258 -3.3652 -3.3652 -3.2188 -3.2188 -3.2098 -3.2098 -2.9309 -2.9309 -2.9292 -2.9292 -2.9014 -2.9014 0.3414 0.3414 1.0248 1.0248 1.4390 1.4390 4.1030 4.1030 5.0275 5.0275 5.0403 5.0403 5.0436 5.0436 5.1527 5.1527 5.1990 5.1990 5.3122 5.3122 5.7099 5.7099 5.7444 5.7444 6.2625 6.2625 7.7643 7.7643 7.9246 7.9246 9.3185 9.3185 9.6615 9.6615 9.7517 9.7517 10.0354 10.0354 10.0453 10.0453 10.2639 10.2639 11.4217 11.4217 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 1.0000 1.0000 0.9972 0.9972 0.0027 0.0027 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 7.8443 ev ! total energy = -596.65946052 Ry Harris-Foulkes estimate = -596.65946052 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -168.28142973 Ry hartree contribution = 135.37089884 Ry xc contribution = -182.57777139 Ry ewald contribution = -381.17115703 Ry smearing contrib. (-TS) = -0.00000121 Ry convergence has been achieved in 13 iterations Writing output data file TlInSe2.save init_run : 3.42s CPU 3.52s WALL ( 1 calls) electrons : 135.97s CPU 137.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.12s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 117.31s CPU 118.56s WALL ( 14 calls) sum_band : 17.62s CPU 17.79s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.88s CPU 0.91s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 696 calls) cegterg : 115.52s CPU 116.62s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.72s WALL ( 336 calls) addusdens : 0.46s CPU 0.47s WALL ( 14 calls) Called by *egterg: h_psi : 74.57s CPU 75.55s WALL ( 1311 calls) s_psi : 4.56s CPU 4.65s WALL ( 1311 calls) g_psi : 0.05s CPU 0.06s WALL ( 951 calls) cdiaghg : 29.66s CPU 29.75s WALL ( 1263 calls) cegterg:over : 3.71s CPU 3.64s WALL ( 951 calls) cegterg:upda : 1.93s CPU 1.98s WALL ( 951 calls) cegterg:last : 0.88s CPU 0.87s WALL ( 336 calls) cdiaghg:chol : 1.09s CPU 1.14s WALL ( 1263 calls) cdiaghg:inve : 0.76s CPU 0.82s WALL ( 1263 calls) cdiaghg:para : 2.00s CPU 1.97s WALL ( 2526 calls) Called by h_psi: h_psi:vloc : 68.35s CPU 69.32s WALL ( 1311 calls) h_psi:vnl : 6.12s CPU 6.12s WALL ( 1311 calls) add_vuspsi : 3.00s CPU 2.99s WALL ( 1311 calls) General routines calbec : 4.29s CPU 4.30s WALL ( 1647 calls) fft : 0.22s CPU 0.21s WALL ( 428 calls) ffts : 0.03s CPU 0.04s WALL ( 112 calls) fftw : 80.34s CPU 81.50s WALL ( 375368 calls) interpolate : 0.10s CPU 0.10s WALL ( 112 calls) Parallel routines fft_scatter : 60.49s CPU 61.41s WALL ( 375908 calls) PWSCF : 2m27.42s CPU 2m34.62s WALL This run was terminated on: 5:36:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=