Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:26 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 17 14 4 2383 1820 290 Max 18 15 5 2408 1869 317 Sum 637 517 163 86293 66247 10825 bravais-lattice index = 14 lattice parameter (alat) = 7.7743 a.u. unit-cell volume = 2726.0570 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 7.774333 celldm(2)= 1.000000 celldm(3)= 6.699076 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 6.699076 ) 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 0.149274 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Ge 4.00 72.64000 Ge( 1.00) As 5.00 74.92160 As( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0497581), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0497581), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0497581), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0497581), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0497581), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0497581), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0497581), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0497581), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0497581), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0497581), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0497581), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0497581), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0497581), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0497581), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0497581), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 86293 G-vectors FFT dimensions: ( 32, 32, 216) Smooth grid: 66247 G-vectors FFT dimensions: ( 27, 27, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 518, 94) NL pseudopotentials 1.46 Mb ( 259, 370) Each V/rho on FFT grid 0.09 Mb ( 6144) Each G-vector array 0.02 Mb ( 2406) G-vector shells 0.01 Mb ( 1049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 518, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.06 Mb ( 370, 2, 94) Arrays for rho mixing 0.75 Mb ( 6144, 8) Initial potential from superposition of free atoms starting charge 77.99430, renormalised to 78.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 13.9 secs total energy = -327.01490806 Ry Harris-Foulkes estimate = -328.28765999 Ry estimated scf accuracy < 1.45199299 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 8.6 total cpu time spent up to now is 37.5 secs total energy = -298.50464956 Ry Harris-Foulkes estimate = -370.30847141 Ry estimated scf accuracy < 2049.96374964 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 10.7 total cpu time spent up to now is 64.8 secs total energy = -328.22385274 Ry Harris-Foulkes estimate = -328.30040917 Ry estimated scf accuracy < 0.49574009 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 2.9 total cpu time spent up to now is 72.9 secs total energy = -328.24389541 Ry Harris-Foulkes estimate = -328.31080844 Ry estimated scf accuracy < 0.45379807 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 2.2 total cpu time spent up to now is 80.3 secs total energy = -328.27039477 Ry Harris-Foulkes estimate = -328.28552934 Ry estimated scf accuracy < 0.15039303 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.5 total cpu time spent up to now is 87.8 secs total energy = -328.27755504 Ry Harris-Foulkes estimate = -328.28090113 Ry estimated scf accuracy < 0.04710336 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 95.0 secs total energy = -328.27922811 Ry Harris-Foulkes estimate = -328.27984421 Ry estimated scf accuracy < 0.00321126 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 6.5 total cpu time spent up to now is 107.6 secs total energy = -328.27978659 Ry Harris-Foulkes estimate = -328.27994391 Ry estimated scf accuracy < 0.00107764 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 2.0 total cpu time spent up to now is 115.4 secs total energy = -328.27986448 Ry Harris-Foulkes estimate = -328.27991705 Ry estimated scf accuracy < 0.00022417 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 2.2 total cpu time spent up to now is 123.5 secs total energy = -328.27989085 Ry Harris-Foulkes estimate = -328.27989696 Ry estimated scf accuracy < 0.00001997 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.2 total cpu time spent up to now is 132.5 secs total energy = -328.27989499 Ry Harris-Foulkes estimate = -328.27989580 Ry estimated scf accuracy < 0.00000490 Ry iteration # 12 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-09, avg # of iterations = 2.1 total cpu time spent up to now is 140.1 secs total energy = -328.27989529 Ry Harris-Foulkes estimate = -328.27989552 Ry estimated scf accuracy < 0.00000132 Ry iteration # 13 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.6 total cpu time spent up to now is 147.8 secs total energy = -328.27989538 Ry Harris-Foulkes estimate = -328.27989542 Ry estimated scf accuracy < 0.00000046 Ry iteration # 14 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-10, avg # of iterations = 2.9 total cpu time spent up to now is 155.6 secs total energy = -328.27989542 Ry Harris-Foulkes estimate = -328.27989544 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 162.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8199 PWs) bands (ev): -7.4773 -7.4773 -7.2670 -7.2670 -6.3111 -6.3111 -6.1795 -6.1795 -5.9428 -5.9428 -5.5522 -5.5522 -5.1749 -5.1749 -4.5464 -4.5464 -2.9757 -2.9757 -2.2819 -2.2819 -1.6699 -1.6699 -0.8049 -0.8049 -0.0204 -0.0204 0.9779 0.9779 1.8599 1.8599 3.5026 3.5026 3.8498 3.8498 4.0819 4.0819 4.2525 4.2525 4.3259 4.3259 4.4657 4.4657 4.6205 4.6205 4.9444 4.9444 5.1080 5.1080 5.1478 5.1478 5.2103 5.2103 5.3441 5.3441 5.4190 5.4190 5.4487 5.4487 5.5847 5.5847 5.6655 5.6655 5.7846 5.7846 5.7972 5.7972 5.9702 5.9702 6.0756 6.0756 6.2369 6.2369 6.2551 6.2551 6.5337 6.5337 6.7041 6.7041 6.9602 6.9602 7.0740 7.0740 7.0865 7.0865 7.4180 7.4180 7.6495 7.6495 7.6816 7.6816 7.8369 7.8369 8.0605 8.0605 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 1.0000 1.0000 0.0028 0.0028 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 0.0498 ( 8218 PWs) bands (ev): -7.4772 -7.4772 -7.2671 -7.2671 -6.2941 -6.2941 -6.2149 -6.2149 -5.9032 -5.9032 -5.5920 -5.5920 -5.1475 -5.1475 -4.5585 -4.5585 -2.9514 -2.9514 -2.3437 -2.3437 -1.5832 -1.5832 -0.8909 -0.8909 0.0482 0.0482 0.9314 0.9314 1.8832 1.8832 3.4913 3.4913 3.8521 3.8521 4.0709 4.0709 4.2525 4.2525 4.3259 4.3259 4.5050 4.5050 4.6082 4.6082 4.9498 4.9498 5.0524 5.0524 5.1851 5.1851 5.2056 5.2056 5.3457 5.3457 5.4190 5.4190 5.4487 5.4487 5.5848 5.5848 5.6758 5.6758 5.7820 5.7820 5.8009 5.8009 5.9676 5.9676 6.0562 6.0562 6.2392 6.2392 6.2740 6.2740 6.5253 6.5253 6.7054 6.7054 6.9549 6.9549 7.0646 7.0646 7.0979 7.0979 7.4385 7.4385 7.6249 7.6249 7.7140 7.7140 7.8074 7.8074 8.0198 8.0199 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 1.0000 1.0000 0.0041 0.0041 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 0.1443-0.0000 ( 8258 PWs) bands (ev): -7.3265 -7.3265 -7.1187 -7.1187 -6.1597 -6.1597 -6.0332 -6.0332 -5.8006 -5.8006 -5.4214 -5.4214 -5.0537 -5.0537 -4.4482 -4.4482 -2.9777 -2.9777 -2.3563 -2.3563 -1.5993 -1.5993 -0.8658 -0.8658 -0.1234 -0.1234 0.6891 0.6891 1.4142 1.4142 2.6932 2.6932 3.1774 3.1774 3.4740 3.4740 3.7072 3.7072 3.8431 3.8431 4.0448 4.0448 4.1660 4.1660 4.4207 4.4207 4.4568 4.4568 4.6511 4.6511 4.7363 4.7363 4.8909 4.8909 5.0440 5.0440 5.1358 5.1358 5.2993 5.2993 5.3615 5.3615 5.5855 5.5855 5.6878 5.6878 5.9431 5.9431 6.0726 6.0726 6.2040 6.2040 6.2398 6.2398 6.7224 6.7224 6.8321 6.8321 7.0279 7.0279 7.1507 7.1507 7.3282 7.3282 7.5438 7.5438 7.7723 7.7723 7.9862 7.9862 8.1582 8.1582 8.3855 8.3855 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 0.9717 0.9717 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 0.1443 0.0498 ( 8246 PWs) bands (ev): -7.3265 -7.3265 -7.1187 -7.1187 -6.1430 -6.1430 -6.0675 -6.0675 -5.7627 -5.7627 -5.4591 -5.4591 -5.0281 -5.0281 -4.4592 -4.4592 -2.9608 -2.9608 -2.3888 -2.3888 -1.5570 -1.5570 -0.9064 -0.9064 -0.0995 -0.0995 0.6811 0.6811 1.4144 1.4144 2.6928 2.6928 3.1776 3.1776 3.4749 3.4749 3.7080 3.7080 3.8436 3.8436 4.0805 4.0805 4.1256 4.1256 4.3634 4.3634 4.5503 4.5503 4.6531 4.6531 4.6933 4.6933 4.9052 4.9052 5.0316 5.0316 5.1675 5.1675 5.2303 5.2303 5.3924 5.3924 5.6049 5.6049 5.7269 5.7269 5.8523 5.8523 6.0712 6.0712 6.1810 6.1810 6.4095 6.4095 6.6326 6.6326 6.7283 6.7283 7.0867 7.0867 7.2148 7.2148 7.2991 7.2991 7.5650 7.5650 7.7931 7.7931 7.9523 7.9523 8.1274 8.1274 8.3723 8.3723 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 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 0.2887-0.0000 ( 8308 PWs) bands (ev): -6.8866 -6.8866 -6.6885 -6.6885 -5.7232 -5.7232 -5.6162 -5.6162 -5.3962 -5.3962 -5.0619 -5.0619 -4.7267 -4.7267 -4.2022 -4.2022 -3.1390 -3.1390 -2.7517 -2.7517 -1.4512 -1.4512 -1.0593 -1.0593 -0.5461 -0.5461 -0.0637 -0.0637 0.4085 0.4085 1.5636 1.5636 2.0334 2.0334 2.5322 2.5322 2.8177 2.8177 3.0959 3.0959 3.2078 3.2078 3.3073 3.3073 3.5643 3.5643 3.8664 3.8664 3.9333 3.9333 4.1575 4.1575 4.3076 4.3076 4.4343 4.4343 4.5400 4.5400 4.6448 4.6448 4.7318 4.7318 5.0018 5.0018 5.1164 5.1164 5.3299 5.3299 5.3842 5.3842 5.9474 5.9474 6.1403 6.1403 6.4055 6.4055 6.6914 6.6914 7.3487 7.3487 7.4303 7.4303 7.6317 7.6317 7.6722 7.6722 7.9295 7.9295 8.4039 8.4039 8.5613 8.5613 8.6352 8.6352 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 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 0.2887 0.0498 ( 8291 PWs) bands (ev): -6.8866 -6.8866 -6.6885 -6.6885 -5.7091 -5.7091 -5.6435 -5.6435 -5.3683 -5.3683 -5.0881 -5.0881 -4.7105 -4.7105 -4.2079 -4.2079 -3.1368 -3.1368 -2.7524 -2.7524 -1.4561 -1.4561 -1.0513 -1.0513 -0.5497 -0.5497 -0.0649 -0.0649 0.4096 0.4096 1.5638 1.5638 2.0291 2.0291 2.6117 2.6117 2.7081 2.7081 3.0743 3.0743 3.1976 3.1976 3.3885 3.3885 3.6238 3.6238 3.7637 3.7637 3.9881 3.9881 4.2099 4.2099 4.2730 4.2730 4.3788 4.3788 4.4672 4.4672 4.6512 4.6512 4.8390 4.8390 4.9140 4.9140 5.0591 5.0591 5.3973 5.3973 5.5901 5.5901 5.8845 5.8845 5.9763 5.9763 6.4764 6.4764 6.6355 6.6355 7.3305 7.3305 7.5130 7.5130 7.6010 7.6010 7.7936 7.7936 8.0296 8.0296 8.2484 8.2484 8.3651 8.3651 8.6034 8.6034 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 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 0.4330-0.0000 ( 8348 PWs) bands (ev): -6.2149 -6.2149 -6.0474 -6.0474 -5.0996 -5.0996 -5.0489 -5.0489 -4.8277 -4.8277 -4.6268 -4.6268 -4.3501 -4.3501 -4.0034 -4.0034 -3.6908 -3.6908 -3.4759 -3.4759 -1.6579 -1.6579 -1.5250 -1.5250 -1.1866 -1.1866 -0.7994 -0.7994 -0.3531 -0.3531 0.9426 0.9426 1.3198 1.3198 1.7515 1.7515 2.2164 2.2164 2.5591 2.5591 2.8016 2.8016 2.8909 2.8909 2.9645 2.9645 3.2504 3.2504 3.5364 3.5364 3.6347 3.6347 3.8189 3.8189 3.8519 3.8519 3.9938 3.9938 4.1661 4.1661 4.3297 4.3297 4.5747 4.5747 4.7102 4.7102 4.8836 4.8836 5.1635 5.1635 5.4629 5.4629 5.7034 5.7034 5.9304 5.9304 6.6426 6.6426 7.0968 7.0968 7.2883 7.2883 7.4893 7.4893 7.7218 7.7218 8.0626 8.0626 8.3724 8.3724 8.5664 8.5664 8.6385 8.6385 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 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 0.4330 0.0498 ( 8342 PWs) bands (ev): -6.2149 -6.2149 -6.0474 -6.0474 -5.0993 -5.0993 -5.0485 -5.0485 -4.8315 -4.8315 -4.6196 -4.6196 -4.3572 -4.3572 -3.9983 -3.9983 -3.6934 -3.6934 -3.4753 -3.4753 -1.6601 -1.6601 -1.5208 -1.5208 -1.1896 -1.1896 -0.7983 -0.7983 -0.3531 -0.3531 0.9369 0.9369 1.3589 1.3589 1.6684 1.6684 2.3231 2.3231 2.5839 2.5839 2.7280 2.7280 2.8517 2.8517 2.9593 2.9593 3.2773 3.2773 3.4764 3.4764 3.6717 3.6717 3.8311 3.8311 3.8733 3.8733 4.0764 4.0764 4.1583 4.1583 4.2465 4.2465 4.5605 4.5605 4.7608 4.7608 4.9584 4.9584 5.0124 5.0124 5.4173 5.4173 5.8166 5.8166 6.0080 6.0080 6.4204 6.4204 7.2132 7.2132 7.4339 7.4339 7.5600 7.5600 7.6176 7.6176 7.9188 7.9188 8.3642 8.3642 8.4579 8.4579 8.7125 8.7125 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 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 = 0.0000-0.5774 0.0000 ( 8302 PWs) bands (ev): -5.6494 -5.6494 -5.6085 -5.6085 -4.8693 -4.8693 -4.8186 -4.8186 -4.3677 -4.3677 -4.3673 -4.3673 -4.2229 -4.2229 -4.0920 -4.0920 -4.0756 -4.0756 -3.8752 -3.8752 -2.0683 -2.0683 -1.8973 -1.8973 -1.5163 -1.5163 -1.0740 -1.0740 -0.5666 -0.5666 0.9273 0.9273 1.0922 1.0922 1.6089 1.6089 1.8918 1.8918 2.3273 2.3273 2.6750 2.6750 2.6950 2.6950 2.8744 2.8744 3.0669 3.0669 3.2048 3.2048 3.2953 3.2953 3.6451 3.6451 3.6969 3.6969 3.8751 3.8751 4.1503 4.1503 4.2579 4.2579 4.3278 4.3278 4.4364 4.4364 4.9395 4.9395 5.0090 5.0090 5.3082 5.3082 5.4336 5.4336 5.8251 5.8251 6.3588 6.3588 7.0435 7.0435 7.4153 7.4153 7.5589 7.5589 7.6853 7.6853 7.9506 7.9506 8.1619 8.1619 8.2650 8.2650 8.5028 8.5028 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 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 = 0.0000-0.5774 0.0498 ( 8324 PWs) bands (ev): -5.6494 -5.6494 -5.6085 -5.6085 -4.8693 -4.8693 -4.8186 -4.8186 -4.3683 -4.3683 -4.3668 -4.3668 -4.2223 -4.2223 -4.0958 -4.0958 -4.0723 -4.0723 -3.8752 -3.8752 -2.0694 -2.0694 -1.8955 -1.8955 -1.5173 -1.5173 -1.0743 -1.0743 -0.5656 -0.5656 0.8941 0.8941 1.1886 1.1886 1.4454 1.4454 2.0835 2.0835 2.3412 2.3412 2.5658 2.5658 2.7009 2.7009 2.7221 2.7221 3.0345 3.0345 3.3532 3.3532 3.4751 3.4751 3.6121 3.6121 3.6865 3.6865 3.8794 3.8794 4.0051 4.0051 4.1637 4.1637 4.3628 4.3628 4.5833 4.5833 4.8975 4.8975 5.0001 5.0001 5.1220 5.1220 5.6837 5.6837 5.8508 5.8508 6.2964 6.2964 7.0473 7.0473 7.3546 7.3546 7.4957 7.4957 7.5885 7.5885 7.9331 7.9331 8.2915 8.2915 8.4420 8.4420 8.6685 8.6685 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 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 = 0.1250 0.2165-0.0000 ( 8309 PWs) bands (ev): -7.0306 -7.0306 -6.8287 -6.8287 -5.8651 -5.8651 -5.7504 -5.7504 -5.5266 -5.5266 -5.1744 -5.1744 -4.8281 -4.8281 -4.2736 -4.2736 -3.0575 -3.0575 -2.5964 -2.5964 -1.4841 -1.4841 -0.9773 -0.9773 -0.3875 -0.3875 0.1702 0.1702 0.6598 0.6598 1.9264 1.9264 2.4018 2.4018 2.8584 2.8584 2.9565 2.9565 3.2123 3.2123 3.3943 3.3943 3.4781 3.4781 3.5027 3.5027 3.8361 3.8361 4.0035 4.0035 4.2111 4.2111 4.3136 4.3136 4.5378 4.5378 4.6467 4.6467 4.9447 4.9447 5.0182 5.0182 5.3005 5.3005 5.3874 5.3874 5.5756 5.5756 5.9724 5.9724 6.1480 6.1480 6.3462 6.3462 6.4493 6.4493 6.6737 6.6737 7.0195 7.0195 7.3731 7.3731 7.6716 7.6716 7.7029 7.7029 8.0557 8.0557 8.1459 8.1459 8.3384 8.3384 8.7351 8.7351 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 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 = 0.1250 0.2165 0.0498 ( 8321 PWs) bands (ev): -7.0306 -7.0306 -6.8287 -6.8287 -5.8482 -5.8482 -5.7835 -5.7835 -5.4915 -5.4915 -5.2088 -5.2088 -4.8055 -4.8055 -4.2828 -4.2828 -3.0488 -3.0488 -2.6058 -2.6058 -1.4756 -1.4756 -0.9860 -0.9860 -0.3837 -0.3837 0.1690 0.1690 0.6601 0.6601 1.9264 1.9264 2.4020 2.4020 2.8633 2.8633 2.9521 2.9521 3.2137 3.2137 3.3309 3.3309 3.4574 3.4574 3.6541 3.6541 3.8392 3.8392 3.9567 3.9567 4.1314 4.1314 4.3015 4.3015 4.4722 4.4722 4.8421 4.8421 4.9696 4.9696 5.0411 5.0411 5.2143 5.2143 5.3977 5.3977 5.5157 5.5157 5.9486 5.9486 6.0858 6.0858 6.4369 6.4369 6.5076 6.5076 6.7424 6.7424 6.9387 6.9387 7.3809 7.3809 7.5723 7.5723 7.6368 7.6368 8.1335 8.1335 8.2670 8.2670 8.3499 8.3499 8.7530 8.7530 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 1.0000 1.0000 0.0134 0.0134 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 = 0.1250 0.3608-0.0000 ( 8341 PWs) bands (ev): -6.4666 -6.4666 -6.2822 -6.2822 -5.3224 -5.3224 -5.2401 -5.2401 -5.0317 -5.0317 -4.7569 -4.7569 -4.4607 -4.4607 -4.0274 -4.0274 -3.4378 -3.4378 -3.2137 -3.2137 -1.4076 -1.4076 -1.2524 -1.2524 -0.9516 -0.9516 -0.6391 -0.6391 -0.3085 -0.3085 1.2328 1.2328 1.6754 1.6754 2.1668 2.1668 2.2398 2.2398 2.3943 2.3943 2.5099 2.5099 2.9337 2.9337 3.0351 3.0351 3.2859 3.2859 3.3962 3.3962 3.4936 3.4936 3.7471 3.7471 3.9096 3.9096 4.0578 4.0578 4.3720 4.3720 4.5985 4.5985 4.7241 4.7241 4.9484 4.9484 5.2010 5.2010 5.5234 5.5234 5.6415 5.6415 5.9554 5.9554 6.4169 6.4169 6.5231 6.5231 7.1104 7.1104 7.5294 7.5294 7.6923 7.6923 7.8275 7.8275 8.1737 8.1737 8.2457 8.2457 8.6361 8.6361 8.8684 8.8684 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 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 = 0.1250 0.3608 0.0498 ( 8349 PWs) bands (ev): -6.4666 -6.4666 -6.2822 -6.2822 -5.3111 -5.3111 -5.2600 -5.2600 -5.0137 -5.0137 -4.7726 -4.7726 -4.4526 -4.4526 -4.0295 -4.0295 -3.4380 -3.4380 -3.2132 -3.2132 -1.4074 -1.4074 -1.2530 -1.2530 -0.9508 -0.9508 -0.6396 -0.6396 -0.3084 -0.3084 1.2335 1.2335 1.6758 1.6758 2.1255 2.1255 2.2374 2.2374 2.4624 2.4624 2.5686 2.5686 2.8047 2.8047 3.0541 3.0541 3.2334 3.2334 3.3763 3.3763 3.5933 3.5933 3.7796 3.7796 3.9152 3.9152 4.0896 4.0896 4.3430 4.3430 4.5460 4.5460 4.7028 4.7028 4.9023 4.9023 5.2581 5.2581 5.5883 5.5883 5.6562 5.6562 5.8655 5.8655 6.4903 6.4903 6.5261 6.5261 7.1188 7.1188 7.3787 7.3787 7.7086 7.7086 7.8474 7.8474 8.1042 8.1042 8.4880 8.4880 8.5655 8.5655 8.9449 8.9449 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 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 = 0.1250 0.5052-0.0000 ( 8357 PWs) bands (ev): -5.7511 -5.7511 -5.6298 -5.6298 -4.8082 -4.8082 -4.7779 -4.7779 -4.4759 -4.4759 -4.3935 -4.3935 -4.1876 -4.1876 -4.0403 -4.0403 -3.9565 -3.9565 -3.8785 -3.8785 -1.8789 -1.8789 -1.7647 -1.7647 -1.4595 -1.4595 -1.1247 -1.1247 -0.7635 -0.7635 0.9278 0.9278 1.2919 1.2919 1.5611 1.5611 1.9800 1.9800 2.1557 2.1557 2.3942 2.3942 2.5258 2.5258 2.6978 2.6978 2.8870 2.8870 2.9334 2.9334 3.2363 3.2363 3.3378 3.3378 3.5593 3.5593 3.7815 3.7815 3.8985 3.8985 4.2739 4.2739 4.4023 4.4023 4.6032 4.6032 4.8129 4.8129 5.1851 5.1851 5.4676 5.4676 5.7716 5.7716 6.2658 6.2658 6.4215 6.4215 6.9958 6.9958 7.1771 7.1771 7.6031 7.6031 7.8236 7.8236 8.3013 8.3013 8.4303 8.4303 8.6695 8.6695 8.7518 8.7518 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 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0498 ( 8359 PWs) bands (ev): -5.7511 -5.7511 -5.6298 -5.6298 -4.8096 -4.8096 -4.7760 -4.7760 -4.4806 -4.4806 -4.3870 -4.3870 -4.1918 -4.1918 -4.0366 -4.0366 -3.9586 -3.9586 -3.8781 -3.8781 -1.8783 -1.8783 -1.7657 -1.7657 -1.4587 -1.4587 -1.1252 -1.1252 -0.7634 -0.7634 0.9419 0.9419 1.2224 1.2224 1.7057 1.7057 1.9503 1.9503 2.0553 2.0553 2.3479 2.3479 2.4909 2.4909 2.8099 2.8099 2.9200 2.9200 3.0648 3.0648 3.1885 3.1885 3.3280 3.3280 3.4658 3.4658 3.7096 3.7096 3.8586 3.8586 4.2737 4.2737 4.5238 4.5238 4.6844 4.6844 4.7894 4.7894 5.1806 5.1806 5.3886 5.3886 5.8159 5.8159 6.2367 6.2367 6.2746 6.2746 7.1183 7.1183 7.3815 7.3815 7.6759 7.6759 7.8572 7.8572 7.9903 7.9903 8.1346 8.1346 8.6445 8.6445 9.0071 9.0071 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 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 0.4330-0.0000 ( 8365 PWs) bands (ev): -5.8183 -5.8183 -5.6677 -5.6677 -4.7930 -4.7930 -4.7510 -4.7510 -4.5271 -4.5271 -4.3767 -4.3767 -4.1631 -4.1631 -3.9739 -3.9739 -3.9200 -3.9200 -3.8581 -3.8581 -1.5793 -1.5793 -1.5465 -1.5465 -1.3103 -1.3103 -1.2945 -1.2945 -1.1590 -1.1590 1.2381 1.2381 1.3776 1.3776 1.5820 1.5820 1.7342 1.7342 2.0153 2.0153 2.1236 2.1236 2.3478 2.3478 2.5670 2.5670 2.6607 2.6607 2.6998 2.6998 3.2131 3.2131 3.2854 3.2854 3.4926 3.4926 3.5953 3.5953 3.9662 3.9662 4.0864 4.0864 4.4046 4.4046 4.7349 4.7349 4.9187 4.9187 5.0268 5.0268 5.7036 5.7036 5.9107 5.9107 6.2109 6.2109 6.3718 6.3718 7.3612 7.3612 7.5118 7.5118 7.6707 7.6707 8.0785 8.0785 8.1664 8.1664 8.5983 8.5983 8.9845 8.9845 9.1756 9.1756 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 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 0.4330 0.0498 ( 8366 PWs) bands (ev): -5.8183 -5.8183 -5.6677 -5.6677 -4.7877 -4.7877 -4.7584 -4.7584 -4.5195 -4.5195 -4.3857 -4.3857 -4.1558 -4.1558 -3.9855 -3.9855 -3.9087 -3.9087 -3.8616 -3.8616 -1.5794 -1.5794 -1.5464 -1.5464 -1.3103 -1.3103 -1.2946 -1.2946 -1.1590 -1.1590 1.2359 1.2359 1.3744 1.3744 1.5841 1.5841 1.7527 1.7527 2.0399 2.0399 2.1074 2.1074 2.2978 2.2978 2.4478 2.4478 2.7052 2.7052 2.9363 2.9363 3.1270 3.1270 3.2255 3.2255 3.4198 3.4198 3.6722 3.6722 3.9849 3.9849 4.1131 4.1131 4.2922 4.2922 4.7651 4.7651 4.9621 4.9621 5.1496 5.1496 5.5712 5.5712 5.7813 5.7813 6.2927 6.2927 6.4757 6.4757 7.2871 7.2871 7.5150 7.5150 7.6284 7.6284 8.1238 8.1238 8.2784 8.2784 8.6256 8.6256 8.8770 8.8770 9.0061 9.0061 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 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 0.5774-0.0000 ( 8353 PWs) bands (ev): -5.2048 -5.2048 -5.1770 -5.1770 -4.6845 -4.6845 -4.6407 -4.6407 -4.3617 -4.3617 -4.3375 -4.3375 -4.1448 -4.1448 -4.1432 -4.1432 -3.9975 -3.9975 -3.9022 -3.9022 -1.8745 -1.8745 -1.8372 -1.8372 -1.6217 -1.6217 -1.4794 -1.4794 -1.3128 -1.3128 0.9606 0.9606 1.2044 1.2044 1.5498 1.5498 1.6360 1.6360 1.9249 1.9249 2.1405 2.1405 2.1997 2.1997 2.3841 2.3841 2.4239 2.4239 2.5006 2.5006 3.0511 3.0511 3.1863 3.1863 3.2677 3.2677 3.4303 3.4303 3.6153 3.6153 3.7515 3.7515 4.3518 4.3518 4.5643 4.5643 4.7565 4.7565 5.1334 5.1334 5.2937 5.2937 5.8814 5.8814 6.2481 6.2481 6.3102 6.3102 7.3371 7.3371 7.5148 7.5148 7.6174 7.6174 8.1239 8.1239 8.4667 8.4667 8.6148 8.6148 8.8669 8.8669 8.9670 8.9670 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 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 0.5774 0.0498 ( 8354 PWs) bands (ev): -5.2048 -5.2048 -5.1770 -5.1770 -4.6845 -4.6845 -4.6407 -4.6407 -4.3617 -4.3617 -4.3375 -4.3375 -4.1448 -4.1448 -4.1432 -4.1432 -3.9975 -3.9975 -3.9022 -3.9022 -1.8745 -1.8745 -1.8371 -1.8371 -1.6218 -1.6218 -1.4794 -1.4794 -1.3127 -1.3127 0.9573 0.9573 1.2100 1.2100 1.5516 1.5516 1.6677 1.6677 1.8738 1.8738 2.0465 2.0465 2.1934 2.1934 2.4279 2.4279 2.5561 2.5561 2.6493 2.6493 2.9245 2.9245 2.9879 2.9879 3.0868 3.0868 3.5851 3.5851 3.8309 3.8309 3.9301 3.9301 4.1702 4.1702 4.4580 4.4580 4.6225 4.6225 5.2242 5.2242 5.4208 5.4208 6.0144 6.0144 6.1416 6.1416 6.2012 6.2012 7.3284 7.3284 7.5077 7.5077 7.6938 7.6938 8.2125 8.2125 8.3025 8.3025 8.5296 8.5296 8.9654 8.9654 9.2199 9.2199 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 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 0.1443-0.0498 ( 8246 PWs) bands (ev): -7.3265 -7.3265 -7.1188 -7.1188 -6.1425 -6.1425 -6.0684 -6.0684 -5.7617 -5.7617 -5.4602 -5.4602 -5.0272 -5.0272 -4.4597 -4.4597 -2.9593 -2.9593 -2.3924 -2.3924 -1.5497 -1.5497 -0.9168 -0.9168 -0.0890 -0.0890 0.6728 0.6728 1.4177 1.4177 2.6930 2.6930 3.1790 3.1790 3.4741 3.4741 3.7074 3.7074 3.8419 3.8419 4.0574 4.0574 4.1949 4.1949 4.3046 4.3046 4.4893 4.4893 4.6685 4.6685 4.7723 4.7723 4.9262 4.9262 5.0193 5.0193 5.1455 5.1455 5.2368 5.2368 5.4080 5.4080 5.5698 5.5698 5.6811 5.6811 5.9121 5.9121 6.0719 6.0719 6.1680 6.1680 6.3950 6.3950 6.6607 6.6607 6.7405 6.7405 7.0783 7.0783 7.1597 7.1597 7.3423 7.3423 7.5916 7.5916 7.7655 7.7655 7.9543 7.9543 8.1196 8.1196 8.3629 8.3629 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 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 0.2887-0.0498 ( 8291 PWs) bands (ev): -6.8866 -6.8866 -6.6885 -6.6885 -5.7040 -5.7040 -5.6518 -5.6518 -5.3600 -5.3600 -5.0975 -5.0975 -4.7038 -4.7038 -4.2115 -4.2115 -3.1322 -3.1322 -2.7572 -2.7572 -1.4514 -1.4514 -1.0547 -1.0547 -0.5523 -0.5523 -0.0613 -0.0613 0.4088 0.4088 1.5642 1.5642 2.0277 2.0277 2.5497 2.5497 2.8781 2.8781 3.0026 3.0026 3.1369 3.1369 3.3103 3.3103 3.6863 3.6863 3.8738 3.8738 4.0435 4.0435 4.1413 4.1413 4.2509 4.2509 4.3353 4.3353 4.4675 4.4675 4.5926 4.5926 4.8227 4.8227 4.9970 4.9970 5.1338 5.1338 5.3656 5.3656 5.4857 5.4857 5.9255 5.9255 5.9904 5.9904 6.4350 6.4350 6.7829 6.7829 7.2583 7.2583 7.4690 7.4690 7.5402 7.5402 7.7463 7.7463 8.0126 8.0126 8.3964 8.3964 8.4668 8.4668 8.6294 8.6294 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 0.9992 0.9992 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 0.4330-0.0498 ( 8342 PWs) bands (ev): -6.2149 -6.2149 -6.0474 -6.0474 -5.0816 -5.0816 -5.0722 -5.0722 -4.8154 -4.8154 -4.6361 -4.6361 -4.3484 -4.3484 -4.0014 -4.0014 -3.6932 -3.6932 -3.4750 -3.4750 -1.6592 -1.6592 -1.5218 -1.5218 -1.1905 -1.1905 -0.7967 -0.7967 -0.3539 -0.3539 0.9430 0.9430 1.3105 1.3105 1.8120 1.8120 2.1023 2.1023 2.5737 2.5737 2.8379 2.8379 2.9474 2.9474 3.0314 3.0314 3.2799 3.2799 3.3977 3.3977 3.5283 3.5283 3.8082 3.8082 3.8298 3.8298 4.0544 4.0544 4.2358 4.2358 4.3945 4.3945 4.5300 4.5300 4.7437 4.7437 4.8717 4.8717 5.2275 5.2275 5.3280 5.3280 5.7541 5.7541 5.9048 5.9048 6.5375 6.5375 7.2222 7.2222 7.3966 7.3966 7.4776 7.4776 7.8492 7.8492 8.0840 8.0840 8.1215 8.1215 8.3446 8.3446 8.5579 8.5579 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 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 =-0.1250 0.3608-0.0498 ( 8349 PWs) bands (ev): -6.4666 -6.4666 -6.2822 -6.2822 -5.3027 -5.3027 -5.2721 -5.2721 -5.0035 -5.0035 -4.7839 -4.7839 -4.4449 -4.4449 -4.0336 -4.0336 -3.4352 -3.4352 -3.2148 -3.2148 -1.4082 -1.4082 -1.2516 -1.2516 -0.9517 -0.9517 -0.6392 -0.6392 -0.3085 -0.3085 1.2317 1.2317 1.6908 1.6908 2.0943 2.0943 2.2216 2.2216 2.4622 2.4622 2.5999 2.5999 2.8900 2.8900 3.0182 3.0182 3.1785 3.1785 3.3558 3.3558 3.5909 3.5909 3.7716 3.7716 3.9378 3.9378 4.1186 4.1186 4.2989 4.2989 4.5882 4.5882 4.7713 4.7713 4.9127 4.9127 5.1195 5.1195 5.5249 5.5249 5.7221 5.7221 5.9446 5.9446 6.4328 6.4328 6.5562 6.5562 7.1226 7.1226 7.3997 7.3997 7.6429 7.6429 7.7686 7.7686 8.2712 8.2712 8.5254 8.5254 8.6290 8.6290 8.8230 8.8231 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 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 =-0.1250 0.5052-0.0498 ( 8359 PWs) bands (ev): -5.7511 -5.7511 -5.6298 -5.6298 -4.8088 -4.8088 -4.7770 -4.7770 -4.4809 -4.4809 -4.3852 -4.3852 -4.1958 -4.1958 -4.0290 -4.0290 -3.9649 -3.9649 -3.8768 -3.8768 -1.8787 -1.8787 -1.7651 -1.7651 -1.4592 -1.4592 -1.1250 -1.1250 -0.7634 -0.7634 0.9342 0.9342 1.2591 1.2591 1.6033 1.6033 1.9879 1.9879 2.1854 2.1854 2.2991 2.2991 2.4713 2.4713 2.7795 2.7795 2.9175 2.9175 3.0402 3.0402 3.1410 3.1410 3.2681 3.2681 3.5717 3.5717 3.7697 3.7697 4.0590 4.0590 4.1793 4.1793 4.3240 4.3240 4.5702 4.5702 4.9082 4.9082 5.2562 5.2562 5.3784 5.3784 5.8015 5.8015 6.2766 6.2766 6.3509 6.3509 7.0398 7.0398 7.1915 7.1915 7.6425 7.6425 7.7851 7.7851 8.1655 8.1655 8.5389 8.5389 8.6099 8.6099 8.8839 8.8839 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 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 the Fermi energy is 6.8802 ev ! total energy = -328.27989543 Ry Harris-Foulkes estimate = -328.27989543 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 55.01761334 Ry hartree contribution = 10.60441976 Ry xc contribution = -188.37780956 Ry ewald contribution = -205.52410045 Ry smearing contrib. (-TS) = -0.00001851 Ry convergence has been achieved in 15 iterations Writing output data file Ge5xTe4Asx2.save init_run : 3.23s CPU 3.33s WALL ( 1 calls) electrons : 155.86s CPU 157.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 2.98s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 136.17s CPU 137.64s WALL ( 15 calls) sum_band : 17.86s CPU 18.08s WALL ( 15 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 : 1.72s CPU 1.75s WALL ( 16 calls) mix_rho : 0.07s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.63s WALL ( 775 calls) cegterg : 128.01s CPU 129.31s WALL ( 375 calls) Called by sum_band: sum_band:bec : 3.76s CPU 3.75s WALL ( 375 calls) addusdens : 0.65s CPU 0.67s WALL ( 15 calls) Called by *egterg: h_psi : 76.93s CPU 77.96s WALL ( 1776 calls) s_psi : 9.71s CPU 9.70s WALL ( 1776 calls) g_psi : 0.15s CPU 0.20s WALL ( 1376 calls) cdiaghg : 25.08s CPU 25.35s WALL ( 1751 calls) cegterg:over : 6.42s CPU 6.38s WALL ( 1376 calls) cegterg:upda : 5.42s CPU 5.36s WALL ( 1376 calls) cegterg:last : 3.10s CPU 3.14s WALL ( 450 calls) cdiaghg:chol : 1.49s CPU 1.52s WALL ( 1751 calls) cdiaghg:inve : 1.03s CPU 1.09s WALL ( 1751 calls) cdiaghg:para : 1.90s CPU 1.95s WALL ( 3502 calls) Called by h_psi: h_psi:vloc : 55.87s CPU 56.84s WALL ( 1776 calls) h_psi:vnl : 20.72s CPU 20.81s WALL ( 1776 calls) add_vuspsi : 10.76s CPU 10.83s WALL ( 1776 calls) General routines calbec : 13.25s CPU 13.26s WALL ( 2151 calls) fft : 0.12s CPU 0.15s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 61.81s CPU 62.72s WALL ( 496680 calls) interpolate : 0.05s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 22.89s CPU 22.98s WALL ( 497284 calls) PWSCF : 2m43.78s CPU 2m47.48s WALL This run was terminated on: 19:18:14 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=