Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:26:16 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 27 8 1295 806 139 Max 38 28 9 1299 826 145 Sum 2673 1959 607 93409 58647 10191 bravais-lattice index = 14 lattice parameter (alat) = 12.5052 a.u. unit-cell volume = 1487.9964 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 12.505247 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.276549 celldm(5)= -0.276549 celldm(6)= -0.446903 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446903 0.894583 0.000000 ) a(3) = ( -0.276549 -0.447291 0.850559 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.499565 0.587848 ) b(2) = ( 0.000000 1.117840 0.587848 ) b(3) = ( 0.000000 0.000000 1.175697 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Te 6.00 127.60000 Te( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.2939242), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5878484), wk = 0.0156250 k( 4) = ( 0.0000000 0.2794599 0.1469621), wk = 0.0312500 k( 5) = ( 0.0000000 0.2794599 0.4408863), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5589199 -0.2939242), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5589199 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1248914 0.1469621), wk = 0.0312500 k( 9) = ( 0.2500000 0.1248914 0.4408863), wk = 0.0312500 k( 10) = ( 0.2500000 0.4043513 0.2939242), wk = 0.0312500 k( 11) = ( 0.2500000 0.4043513 0.5878484), wk = 0.0312500 k( 12) = ( 0.2500000 0.4043513 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4340285 -0.1469621), wk = 0.0312500 k( 14) = ( 0.2500000 -0.4340285 -0.7348105), wk = 0.0312500 k( 15) = ( 0.2500000 -0.1545686 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1545686 0.2939242), wk = 0.0312500 k( 17) = ( 0.2500000 -0.1545686 -0.5878484), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2497827 -0.2939242), wk = 0.0156250 k( 19) = ( -0.5000000 -0.2497827 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0296772 -0.1469621), wk = 0.0312500 k( 21) = ( -0.5000000 0.0296772 -0.7348105), wk = 0.0312500 k( 22) = ( -0.5000000 -0.8087026 -0.5878484), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8087026 -0.2939242), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8087026 -1.1756968), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2794599 0.1469621), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2794599 0.4408863), wk = 0.0312500 k( 27) = ( 0.0000000 0.5589199 -0.2939242), wk = 0.0156250 k( 28) = ( -0.2500000 -0.1248914 0.1469621), wk = 0.0312500 k( 29) = ( -0.2500000 -0.1248914 0.4408863), wk = 0.0312500 k( 30) = ( -0.2500000 -0.4043513 0.2939242), wk = 0.0312500 k( 31) = ( -0.2500000 0.4340285 -0.1469621), wk = 0.0312500 k( 32) = ( -0.2500000 0.4340285 -0.7348105), wk = 0.0312500 k( 33) = ( -0.2500000 0.1545686 0.2939242), wk = 0.0312500 k( 34) = ( 0.5000000 0.2497827 -0.2939242), wk = 0.0156250 k( 35) = ( 0.5000000 -0.0296772 -0.1469621), wk = 0.0312500 k( 36) = ( 0.5000000 -0.0296772 -0.7348105), wk = 0.0312500 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 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 = 0.0312500 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 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 k( 25) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0312500 k( 30) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0312500 k( 31) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 32) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 33) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 35) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0312500 Dense grid: 93409 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 58647 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 214, 68) NL pseudopotentials 0.39 Mb ( 107, 238) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1297) G-vector shells 0.00 Mb ( 611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 214, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.49 Mb ( 238, 2, 68) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 55.99349, renormalised to 56.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 5.7 total cpu time spent up to now is 27.8 secs total energy = -484.86809121 Ry Harris-Foulkes estimate = -484.89068961 Ry estimated scf accuracy < 0.06387755 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.3 secs total energy = -484.87125904 Ry Harris-Foulkes estimate = -484.88524220 Ry estimated scf accuracy < 0.02393632 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 2.6 total cpu time spent up to now is 46.5 secs total energy = -484.87752551 Ry Harris-Foulkes estimate = -484.88101482 Ry estimated scf accuracy < 0.00774018 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.4 total cpu time spent up to now is 55.1 secs total energy = -484.87905600 Ry Harris-Foulkes estimate = -484.87941849 Ry estimated scf accuracy < 0.00065171 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 3.9 total cpu time spent up to now is 66.0 secs total energy = -484.87923907 Ry Harris-Foulkes estimate = -484.87925512 Ry estimated scf accuracy < 0.00003324 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-08, avg # of iterations = 2.6 total cpu time spent up to now is 75.8 secs total energy = -484.87924865 Ry Harris-Foulkes estimate = -484.87924905 Ry estimated scf accuracy < 0.00000107 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.2 total cpu time spent up to now is 86.3 secs total energy = -484.87924908 Ry Harris-Foulkes estimate = -484.87924907 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-11, avg # of iterations = 2.9 total cpu time spent up to now is 96.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7285 PWs) bands (ev): -9.5868 -9.5868 -9.5661 -9.5661 -9.5578 -9.5578 -9.5551 -9.5551 -9.1598 -9.1598 -9.1173 -9.1173 -9.1100 -9.1100 -9.0865 -9.0865 -9.0814 -9.0814 -9.0742 -9.0742 -7.0885 -7.0885 -5.1053 -5.1053 -4.7867 -4.7867 -4.7799 -4.7799 -4.5735 -4.5735 -0.3781 -0.3781 0.6171 0.6171 1.0377 1.0377 1.1451 1.1451 1.1815 1.1815 1.9794 1.9794 1.9810 1.9810 3.8832 3.8832 3.9936 3.9936 4.3570 4.3570 4.4473 4.4473 4.8854 4.8854 5.0552 5.0552 7.2263 7.2263 7.6792 7.6792 7.7809 7.7809 8.5398 8.5398 10.5145 10.5145 10.6166 10.6167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2939 ( 7332 PWs) bands (ev): -9.5866 -9.5866 -9.5662 -9.5662 -9.5579 -9.5579 -9.5544 -9.5544 -9.1597 -9.1597 -9.1173 -9.1173 -9.1091 -9.1091 -9.0866 -9.0866 -9.0816 -9.0816 -9.0745 -9.0745 -6.8721 -6.8721 -5.4680 -5.4680 -5.1484 -5.1484 -4.8964 -4.8964 -4.0449 -4.0449 -0.5756 -0.5756 0.1957 0.1957 1.1075 1.1075 1.5440 1.5440 1.8047 1.8047 2.1135 2.1135 2.6273 2.6273 3.2817 3.2817 3.6703 3.6703 4.2517 4.2517 4.7095 4.7095 5.1021 5.1021 5.3747 5.3747 6.8098 6.8098 7.4370 7.4370 7.7865 7.7865 8.2351 8.2351 9.2552 9.2552 10.1784 10.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5878 ( 7350 PWs) bands (ev): -9.5863 -9.5863 -9.5663 -9.5663 -9.5580 -9.5580 -9.5539 -9.5539 -9.1596 -9.1596 -9.1173 -9.1173 -9.1083 -9.1083 -9.0866 -9.0866 -9.0817 -9.0817 -9.0747 -9.0747 -6.3081 -6.3081 -6.2337 -6.2337 -5.2011 -5.2011 -5.0089 -5.0089 -3.7414 -3.7414 -0.7297 -0.7297 -0.1256 -0.1256 1.4619 1.4619 1.6865 1.6865 2.1826 2.1826 2.5195 2.5195 2.8337 2.8337 3.5287 3.5287 3.8478 3.8478 4.0064 4.0064 4.2316 4.2316 4.9006 4.9006 5.4720 5.4720 6.8264 6.8264 7.0576 7.0576 7.5320 7.5320 8.5474 8.5474 8.8090 8.8090 10.0865 10.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2795 0.1470 ( 7335 PWs) bands (ev): -9.5853 -9.5853 -9.5737 -9.5737 -9.5518 -9.5518 -9.5505 -9.5505 -9.1566 -9.1566 -9.1199 -9.1199 -9.1093 -9.1093 -9.0880 -9.0880 -9.0825 -9.0825 -9.0769 -9.0769 -6.8662 -6.8662 -5.3519 -5.3519 -5.1382 -5.1382 -4.9136 -4.9136 -4.2743 -4.2743 -0.5844 -0.5844 0.2737 0.2737 1.1576 1.1576 1.3430 1.3430 2.0774 2.0774 2.4952 2.4952 2.6354 2.6354 3.4122 3.4122 3.6618 3.6618 4.1071 4.1071 4.5935 4.5935 4.8415 4.8415 5.2652 5.2652 6.9543 6.9543 7.2235 7.2235 7.7390 7.7390 8.4901 8.4901 9.3547 9.3547 9.7055 9.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2795 0.4409 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5505 -9.5505 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4760 -6.4760 -5.8529 -5.8529 -5.4194 -5.4194 -4.9587 -4.9587 -3.9411 -3.9411 -0.5334 -0.5334 -0.0817 -0.0817 1.2979 1.2979 1.8458 1.8458 2.0818 2.0818 2.7186 2.7186 3.1247 3.1247 3.2876 3.2876 3.7757 3.7757 4.0008 4.0008 4.5623 4.5623 4.7992 4.7992 5.2400 5.2400 6.6269 6.6269 7.1537 7.1537 7.8060 7.8060 8.1947 8.1947 8.9750 8.9750 9.2821 9.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5589-0.2939 ( 7330 PWs) bands (ev): -9.5810 -9.5810 -9.5808 -9.5808 -9.5474 -9.5474 -9.5473 -9.5473 -9.1421 -9.1421 -9.1416 -9.1416 -9.0939 -9.0939 -9.0938 -9.0938 -9.0828 -9.0828 -9.0827 -9.0827 -6.4509 -6.4509 -5.8923 -5.8923 -5.2306 -5.2306 -5.0418 -5.0418 -4.1507 -4.1507 -0.4253 -0.4253 -0.1435 -0.1435 1.3645 1.3645 1.8835 1.8835 2.0351 2.0351 2.9898 2.9898 3.3940 3.3940 3.5615 3.5615 3.7288 3.7288 3.8338 3.8338 4.5060 4.5060 4.7113 4.7113 4.9805 4.9805 6.9074 6.9074 6.9538 6.9538 7.2433 7.2433 7.9176 7.9176 9.0056 9.0056 9.3735 9.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5589 0.0000 ( 7360 PWs) bands (ev): -9.5813 -9.5813 -9.5806 -9.5806 -9.5476 -9.5476 -9.5472 -9.5472 -9.1420 -9.1420 -9.1417 -9.1417 -9.0939 -9.0939 -9.0938 -9.0938 -9.0830 -9.0830 -9.0825 -9.0825 -6.4897 -6.4897 -5.6848 -5.6848 -5.4560 -5.4560 -5.0405 -5.0405 -4.0897 -4.0897 -0.5311 -0.5311 0.0365 0.0365 1.4491 1.4491 1.5546 1.5546 2.4159 2.4159 2.7186 2.7186 2.9881 2.9881 3.5599 3.5599 3.7725 3.7725 4.2019 4.2019 4.5038 4.5038 4.6938 4.6938 5.1780 5.1780 6.6585 6.6585 7.1667 7.1667 7.5728 7.5728 7.6978 7.6978 8.9851 8.9851 9.2669 9.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1249 0.1470 ( 7335 PWs) bands (ev): -9.5853 -9.5853 -9.5737 -9.5737 -9.5518 -9.5518 -9.5505 -9.5505 -9.1566 -9.1566 -9.1199 -9.1199 -9.1093 -9.1093 -9.0880 -9.0880 -9.0825 -9.0825 -9.0769 -9.0769 -6.8662 -6.8662 -5.3519 -5.3519 -5.1382 -5.1382 -4.9135 -4.9135 -4.2743 -4.2743 -0.5844 -0.5844 0.2737 0.2737 1.1576 1.1576 1.3430 1.3430 2.0774 2.0774 2.4952 2.4952 2.6354 2.6354 3.4122 3.4122 3.6618 3.6618 4.1071 4.1071 4.5935 4.5935 4.8415 4.8415 5.2652 5.2652 6.9543 6.9543 7.2235 7.2235 7.7390 7.7390 8.4901 8.4901 9.3547 9.3547 9.7055 9.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1249 0.4409 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5506 -9.5506 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4795 -6.4795 -5.8549 -5.8549 -5.3339 -5.3339 -5.0797 -5.0797 -3.8835 -3.8835 -0.5782 -0.5782 -0.1191 -0.1191 1.4850 1.4850 1.6293 1.6293 2.3229 2.3229 2.6177 2.6177 2.9830 2.9830 3.5625 3.5625 3.7434 3.7434 4.0516 4.0516 4.4412 4.4412 4.7308 4.7308 5.0222 5.0222 6.8056 6.8056 7.2611 7.2611 7.7056 7.7056 8.3681 8.3681 8.7744 8.7744 9.3047 9.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044 0.2939 ( 7360 PWs) bands (ev): -9.5813 -9.5813 -9.5806 -9.5806 -9.5476 -9.5476 -9.5472 -9.5472 -9.1420 -9.1420 -9.1417 -9.1417 -9.0939 -9.0939 -9.0938 -9.0938 -9.0830 -9.0830 -9.0825 -9.0825 -6.4897 -6.4897 -5.6848 -5.6848 -5.4560 -5.4560 -5.0405 -5.0405 -4.0897 -4.0897 -0.5311 -0.5311 0.0365 0.0365 1.4491 1.4491 1.5546 1.5546 2.4159 2.4159 2.7186 2.7186 2.9881 2.9881 3.5599 3.5599 3.7725 3.7725 4.2019 4.2019 4.5038 4.5038 4.6938 4.6938 5.1780 5.1780 6.6585 6.6585 7.1667 7.1667 7.5728 7.5728 7.6978 7.6978 8.9851 8.9851 9.2669 9.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044 0.5878 ( 7344 PWs) bands (ev): -9.5812 -9.5812 -9.5809 -9.5809 -9.5474 -9.5474 -9.5474 -9.5474 -9.1423 -9.1423 -9.1417 -9.1417 -9.0939 -9.0939 -9.0938 -9.0938 -9.0828 -9.0828 -9.0827 -9.0827 -6.1711 -6.1711 -5.8398 -5.8398 -5.8356 -5.8356 -5.0995 -5.0995 -3.7477 -3.7477 -0.2543 -0.2543 -0.2332 -0.2332 1.8163 1.8163 1.9743 1.9743 2.0331 2.0331 2.2750 2.2750 2.9505 2.9505 3.0791 3.0791 3.8447 3.8447 4.1246 4.1246 4.1604 4.1604 5.0062 5.0062 5.3222 5.3222 6.9960 6.9960 7.1820 7.1820 7.6192 7.6192 7.7418 7.7418 9.0033 9.0033 9.2472 9.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044 0.0000 ( 7334 PWs) bands (ev): -9.5814 -9.5814 -9.5801 -9.5801 -9.5479 -9.5479 -9.5469 -9.5469 -9.1417 -9.1417 -9.1416 -9.1416 -9.0939 -9.0939 -9.0938 -9.0938 -9.0833 -9.0833 -9.0823 -9.0823 -6.6620 -6.6620 -5.4353 -5.4353 -5.1094 -5.1094 -5.1010 -5.1010 -4.5096 -4.5096 -0.6662 -0.6662 0.3542 0.3542 1.1892 1.1892 1.2493 1.2493 2.2886 2.2886 3.1485 3.1485 3.2181 3.2181 3.3774 3.3774 4.0035 4.0035 4.4147 4.4147 4.5827 4.5827 5.0287 5.0287 5.1037 5.1037 6.4459 6.4459 6.9192 6.9192 7.2975 7.2975 8.2177 8.2177 8.8471 8.8471 8.8740 8.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4340-0.1470 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5506 -9.5506 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4795 -6.4795 -5.8549 -5.8549 -5.3339 -5.3339 -5.0797 -5.0797 -3.8835 -3.8835 -0.5782 -0.5782 -0.1191 -0.1191 1.4850 1.4850 1.6293 1.6293 2.3229 2.3229 2.6177 2.6177 2.9830 2.9830 3.5625 3.5625 3.7434 3.7434 4.0516 4.0516 4.4412 4.4412 4.7308 4.7308 5.0222 5.0222 6.8056 6.8056 7.2611 7.2611 7.7056 7.7056 8.3681 8.3681 8.7744 8.7744 9.3047 9.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4340-0.7348 ( 7342 PWs) bands (ev): -9.5841 -9.5841 -9.5741 -9.5741 -9.5506 -9.5506 -9.5504 -9.5504 -9.1558 -9.1558 -9.1187 -9.1187 -9.1092 -9.1092 -9.0872 -9.0872 -9.0827 -9.0827 -9.0776 -9.0776 -6.3139 -6.3139 -5.8701 -5.8701 -5.2944 -5.2944 -5.1717 -5.1717 -4.2214 -4.2214 -0.5393 -0.5393 -0.3823 -0.3823 1.3991 1.3991 1.9414 1.9414 2.5126 2.5126 3.1354 3.1354 3.3982 3.3982 3.6767 3.6767 4.0381 4.0381 4.2779 4.2779 4.4372 4.4372 4.7874 4.7874 4.9814 4.9814 6.7324 6.7324 7.1066 7.1066 7.2877 7.2877 7.5744 7.5744 8.7342 8.7342 8.8271 8.8271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1546 0.0000 ( 7332 PWs) bands (ev): -9.5866 -9.5866 -9.5662 -9.5662 -9.5579 -9.5579 -9.5544 -9.5544 -9.1597 -9.1597 -9.1173 -9.1173 -9.1091 -9.1091 -9.0866 -9.0866 -9.0816 -9.0816 -9.0745 -9.0745 -6.8721 -6.8721 -5.4680 -5.4680 -5.1484 -5.1484 -4.8964 -4.8964 -4.0449 -4.0449 -0.5756 -0.5756 0.1957 0.1957 1.1075 1.1075 1.5440 1.5440 1.8047 1.8047 2.1135 2.1135 2.6273 2.6273 3.2817 3.2817 3.6703 3.6703 4.2517 4.2517 4.7095 4.7095 5.1021 5.1021 5.3747 5.3747 6.8098 6.8098 7.4370 7.4370 7.7865 7.7865 8.2351 8.2351 9.2552 9.2552 10.1784 10.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1546 0.2939 ( 7320 PWs) bands (ev): -9.5861 -9.5861 -9.5662 -9.5662 -9.5579 -9.5579 -9.5538 -9.5538 -9.1594 -9.1594 -9.1173 -9.1173 -9.1082 -9.1082 -9.0865 -9.0865 -9.0818 -9.0818 -9.0748 -9.0748 -6.6725 -6.6725 -5.6455 -5.6455 -5.2457 -5.2457 -4.9743 -4.9743 -4.0458 -4.0458 -0.7719 -0.7719 -0.0681 -0.0681 1.4037 1.4037 1.7397 1.7397 2.3949 2.3949 2.5278 2.5278 2.7236 2.7236 3.3501 3.3501 3.8420 3.8420 4.2680 4.2680 4.6036 4.6036 4.9168 4.9168 4.9746 4.9746 6.9287 6.9287 7.3692 7.3692 7.6724 7.6724 8.0014 8.0014 9.0458 9.0458 9.6995 9.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1546-0.5878 ( 7334 PWs) bands (ev): -9.5857 -9.5857 -9.5663 -9.5663 -9.5579 -9.5579 -9.5532 -9.5532 -9.1590 -9.1590 -9.1173 -9.1173 -9.1073 -9.1073 -9.0864 -9.0864 -9.0819 -9.0819 -9.0750 -9.0750 -6.1907 -6.1907 -6.1175 -6.1175 -5.3627 -5.3627 -5.0450 -5.0450 -4.0114 -4.0114 -0.9255 -0.9255 -0.2288 -0.2288 1.8163 1.8163 1.9307 1.9307 2.3579 2.3579 2.8178 2.8178 3.5060 3.5060 3.7184 3.7184 3.7931 3.7931 4.1735 4.1735 4.3685 4.3685 4.5344 4.5344 4.9352 4.9352 6.8018 6.8018 7.0305 7.0305 7.6643 7.6643 8.1655 8.1655 8.7673 8.7673 9.5752 9.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2498-0.2939 ( 7330 PWs) bands (ev): -9.5810 -9.5810 -9.5808 -9.5808 -9.5474 -9.5474 -9.5473 -9.5473 -9.1421 -9.1421 -9.1416 -9.1416 -9.0939 -9.0939 -9.0938 -9.0938 -9.0828 -9.0828 -9.0827 -9.0827 -6.4509 -6.4509 -5.8924 -5.8924 -5.2306 -5.2306 -5.0418 -5.0418 -4.1507 -4.1507 -0.4253 -0.4253 -0.1435 -0.1435 1.3645 1.3645 1.8835 1.8835 2.0351 2.0351 2.9898 2.9898 3.3940 3.3940 3.5615 3.5615 3.7288 3.7288 3.8338 3.8338 4.5060 4.5060 4.7113 4.7113 4.9805 4.9805 6.9074 6.9074 6.9538 6.9538 7.2433 7.2433 7.9176 7.9176 9.0056 9.0056 9.3735 9.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2498-0.0000 ( 7360 PWs) bands (ev): -9.5813 -9.5813 -9.5806 -9.5806 -9.5476 -9.5476 -9.5472 -9.5472 -9.1420 -9.1420 -9.1417 -9.1417 -9.0939 -9.0939 -9.0938 -9.0938 -9.0830 -9.0830 -9.0825 -9.0825 -6.4897 -6.4897 -5.6848 -5.6848 -5.4560 -5.4560 -5.0405 -5.0405 -4.0897 -4.0897 -0.5311 -0.5311 0.0365 0.0365 1.4491 1.4491 1.5546 1.5546 2.4159 2.4159 2.7186 2.7186 2.9881 2.9881 3.5599 3.5599 3.7725 3.7725 4.2019 4.2019 4.5038 4.5038 4.6938 4.6938 5.1780 5.1780 6.6585 6.6585 7.1667 7.1667 7.5728 7.5728 7.6978 7.6978 8.9851 8.9851 9.2669 9.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0297-0.1470 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5505 -9.5505 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4760 -6.4760 -5.8529 -5.8529 -5.4194 -5.4194 -4.9587 -4.9587 -3.9411 -3.9411 -0.5334 -0.5334 -0.0817 -0.0817 1.2979 1.2979 1.8458 1.8458 2.0818 2.0818 2.7186 2.7186 3.1247 3.1247 3.2876 3.2876 3.7757 3.7757 4.0008 4.0008 4.5623 4.5623 4.7992 4.7992 5.2400 5.2400 6.6269 6.6269 7.1537 7.1537 7.8060 7.8060 8.1947 8.1947 8.9750 8.9750 9.2821 9.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0297-0.7348 ( 7342 PWs) bands (ev): -9.5841 -9.5841 -9.5741 -9.5741 -9.5506 -9.5506 -9.5504 -9.5504 -9.1558 -9.1558 -9.1187 -9.1187 -9.1092 -9.1092 -9.0872 -9.0872 -9.0827 -9.0827 -9.0776 -9.0776 -6.3139 -6.3139 -5.8701 -5.8701 -5.2944 -5.2944 -5.1717 -5.1717 -4.2214 -4.2214 -0.5393 -0.5393 -0.3823 -0.3823 1.3991 1.3991 1.9414 1.9414 2.5126 2.5126 3.1354 3.1354 3.3982 3.3982 3.6767 3.6767 4.0381 4.0381 4.2779 4.2779 4.4372 4.4372 4.7874 4.7874 4.9814 4.9814 6.7324 6.7324 7.1066 7.1066 7.2877 7.2877 7.5744 7.5744 8.7342 8.7342 8.8271 8.8271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8087-0.5878 ( 7350 PWs) bands (ev): -9.5863 -9.5863 -9.5663 -9.5663 -9.5580 -9.5580 -9.5539 -9.5539 -9.1596 -9.1596 -9.1173 -9.1173 -9.1083 -9.1083 -9.0866 -9.0866 -9.0817 -9.0817 -9.0747 -9.0747 -6.3081 -6.3081 -6.2337 -6.2337 -5.2012 -5.2012 -5.0089 -5.0089 -3.7414 -3.7414 -0.7297 -0.7297 -0.1256 -0.1256 1.4619 1.4619 1.6865 1.6865 2.1826 2.1826 2.5195 2.5195 2.8337 2.8337 3.5287 3.5287 3.8478 3.8478 4.0064 4.0064 4.2316 4.2316 4.9006 4.9006 5.4720 5.4720 6.8264 6.8264 7.0576 7.0576 7.5320 7.5320 8.5474 8.5474 8.8090 8.8090 10.0865 10.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8087-0.2939 ( 7334 PWs) bands (ev): -9.5857 -9.5857 -9.5663 -9.5663 -9.5579 -9.5579 -9.5532 -9.5532 -9.1590 -9.1590 -9.1173 -9.1173 -9.1073 -9.1073 -9.0864 -9.0864 -9.0819 -9.0819 -9.0750 -9.0750 -6.1907 -6.1907 -6.1175 -6.1175 -5.3627 -5.3627 -5.0450 -5.0450 -4.0114 -4.0114 -0.9255 -0.9255 -0.2288 -0.2288 1.8163 1.8163 1.9307 1.9307 2.3579 2.3579 2.8178 2.8178 3.5060 3.5060 3.7184 3.7184 3.7931 3.7931 4.1735 4.1735 4.3685 4.3685 4.5344 4.5344 4.9352 4.9352 6.8018 6.8018 7.0305 7.0305 7.6643 7.6643 8.1655 8.1655 8.7673 8.7673 9.5752 9.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8087-1.1757 ( 7342 PWs) bands (ev): -9.5850 -9.5850 -9.5663 -9.5663 -9.5579 -9.5579 -9.5526 -9.5526 -9.1583 -9.1583 -9.1172 -9.1172 -9.1064 -9.1064 -9.0862 -9.0862 -9.0821 -9.0821 -9.0753 -9.0753 -6.1634 -6.1634 -5.7460 -5.7460 -5.4022 -5.4022 -5.3921 -5.3921 -4.2560 -4.2560 -1.0788 -1.0788 -0.1680 -0.1680 1.9402 1.9402 1.9437 1.9437 2.6971 2.6971 3.3704 3.3704 3.7611 3.7611 3.7834 3.7834 4.0363 4.0363 4.2437 4.2437 4.2955 4.2955 4.5677 4.5677 5.1003 5.1003 6.5246 6.5246 6.7627 6.7627 7.1256 7.1256 8.1835 8.1835 8.9559 8.9559 9.3722 9.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2795 0.1470 ( 7335 PWs) bands (ev): -9.5853 -9.5853 -9.5737 -9.5737 -9.5518 -9.5518 -9.5505 -9.5505 -9.1566 -9.1566 -9.1199 -9.1199 -9.1093 -9.1093 -9.0880 -9.0880 -9.0825 -9.0825 -9.0769 -9.0769 -6.8662 -6.8662 -5.3519 -5.3519 -5.1382 -5.1382 -4.9135 -4.9135 -4.2743 -4.2743 -0.5844 -0.5844 0.2737 0.2737 1.1576 1.1576 1.3430 1.3430 2.0774 2.0774 2.4952 2.4952 2.6354 2.6354 3.4122 3.4122 3.6618 3.6618 4.1071 4.1071 4.5935 4.5935 4.8415 4.8415 5.2652 5.2652 6.9543 6.9543 7.2235 7.2235 7.7390 7.7390 8.4901 8.4901 9.3547 9.3547 9.7055 9.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2795 0.4409 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5506 -9.5506 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4795 -6.4795 -5.8549 -5.8549 -5.3339 -5.3339 -5.0797 -5.0797 -3.8835 -3.8835 -0.5782 -0.5782 -0.1191 -0.1191 1.4850 1.4850 1.6293 1.6293 2.3229 2.3229 2.6177 2.6177 2.9830 2.9830 3.5625 3.5625 3.7434 3.7434 4.0516 4.0516 4.4412 4.4412 4.7308 4.7308 5.0222 5.0222 6.8056 6.8056 7.2611 7.2611 7.7056 7.7056 8.3681 8.3681 8.7744 8.7744 9.3048 9.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5589-0.2939 ( 7330 PWs) bands (ev): -9.5810 -9.5810 -9.5808 -9.5808 -9.5474 -9.5474 -9.5473 -9.5473 -9.1421 -9.1421 -9.1416 -9.1416 -9.0939 -9.0939 -9.0938 -9.0938 -9.0828 -9.0828 -9.0827 -9.0827 -6.4509 -6.4509 -5.8924 -5.8924 -5.2306 -5.2306 -5.0418 -5.0418 -4.1507 -4.1507 -0.4253 -0.4253 -0.1435 -0.1435 1.3645 1.3645 1.8835 1.8835 2.0351 2.0351 2.9898 2.9898 3.3940 3.3940 3.5615 3.5615 3.7288 3.7288 3.8338 3.8338 4.5060 4.5060 4.7113 4.7113 4.9805 4.9805 6.9074 6.9074 6.9538 6.9538 7.2433 7.2433 7.9176 7.9176 9.0056 9.0056 9.3734 9.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1249 0.1470 ( 7335 PWs) bands (ev): -9.5853 -9.5853 -9.5737 -9.5737 -9.5518 -9.5518 -9.5505 -9.5505 -9.1566 -9.1566 -9.1199 -9.1199 -9.1093 -9.1093 -9.0880 -9.0880 -9.0825 -9.0825 -9.0769 -9.0769 -6.8662 -6.8662 -5.3519 -5.3519 -5.1382 -5.1382 -4.9136 -4.9136 -4.2743 -4.2743 -0.5844 -0.5844 0.2737 0.2737 1.1576 1.1576 1.3430 1.3430 2.0774 2.0774 2.4952 2.4952 2.6354 2.6354 3.4122 3.4122 3.6618 3.6618 4.1071 4.1071 4.5935 4.5935 4.8415 4.8415 5.2652 5.2652 6.9543 6.9543 7.2235 7.2235 7.7390 7.7390 8.4901 8.4901 9.3547 9.3547 9.7055 9.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1249 0.4409 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5505 -9.5505 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4760 -6.4760 -5.8529 -5.8529 -5.4194 -5.4194 -4.9587 -4.9587 -3.9411 -3.9411 -0.5334 -0.5334 -0.0817 -0.0817 1.2979 1.2979 1.8458 1.8458 2.0818 2.0818 2.7186 2.7186 3.1247 3.1247 3.2876 3.2876 3.7757 3.7757 4.0008 4.0008 4.5623 4.5623 4.7992 4.7992 5.2400 5.2400 6.6269 6.6269 7.1537 7.1537 7.8060 7.8060 8.1947 8.1947 8.9750 8.9750 9.2821 9.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4044 0.2939 ( 7360 PWs) bands (ev): -9.5813 -9.5813 -9.5806 -9.5806 -9.5476 -9.5476 -9.5472 -9.5472 -9.1420 -9.1420 -9.1417 -9.1417 -9.0939 -9.0939 -9.0938 -9.0938 -9.0830 -9.0830 -9.0825 -9.0825 -6.4897 -6.4897 -5.6848 -5.6848 -5.4560 -5.4560 -5.0405 -5.0405 -4.0897 -4.0897 -0.5311 -0.5311 0.0365 0.0365 1.4491 1.4491 1.5546 1.5546 2.4159 2.4159 2.7186 2.7186 2.9881 2.9881 3.5599 3.5599 3.7725 3.7725 4.2019 4.2019 4.5038 4.5038 4.6938 4.6938 5.1780 5.1780 6.6585 6.6585 7.1667 7.1667 7.5728 7.5728 7.6978 7.6978 8.9851 8.9851 9.2669 9.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4340-0.1470 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5505 -9.5505 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4760 -6.4760 -5.8529 -5.8529 -5.4194 -5.4194 -4.9587 -4.9587 -3.9411 -3.9411 -0.5334 -0.5334 -0.0817 -0.0817 1.2979 1.2979 1.8458 1.8458 2.0818 2.0818 2.7186 2.7186 3.1247 3.1247 3.2876 3.2876 3.7757 3.7757 4.0008 4.0008 4.5623 4.5623 4.7992 4.7992 5.2400 5.2400 6.6269 6.6269 7.1537 7.1537 7.8060 7.8060 8.1947 8.1947 8.9750 8.9750 9.2821 9.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4340-0.7348 ( 7342 PWs) bands (ev): -9.5841 -9.5841 -9.5741 -9.5741 -9.5506 -9.5506 -9.5504 -9.5504 -9.1558 -9.1558 -9.1187 -9.1187 -9.1092 -9.1092 -9.0872 -9.0872 -9.0827 -9.0827 -9.0776 -9.0776 -6.3139 -6.3139 -5.8701 -5.8701 -5.2944 -5.2944 -5.1717 -5.1717 -4.2214 -4.2214 -0.5393 -0.5393 -0.3823 -0.3823 1.3991 1.3991 1.9414 1.9414 2.5126 2.5126 3.1354 3.1354 3.3982 3.3982 3.6767 3.6767 4.0381 4.0381 4.2779 4.2779 4.4372 4.4372 4.7874 4.7874 4.9814 4.9814 6.7324 6.7324 7.1066 7.1066 7.2877 7.2877 7.5744 7.5744 8.7342 8.7342 8.8271 8.8271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1546 0.2939 ( 7320 PWs) bands (ev): -9.5861 -9.5861 -9.5662 -9.5662 -9.5579 -9.5579 -9.5538 -9.5538 -9.1594 -9.1594 -9.1173 -9.1173 -9.1082 -9.1082 -9.0865 -9.0865 -9.0818 -9.0818 -9.0748 -9.0748 -6.6725 -6.6725 -5.6455 -5.6455 -5.2457 -5.2457 -4.9743 -4.9743 -4.0458 -4.0458 -0.7719 -0.7719 -0.0681 -0.0681 1.4037 1.4037 1.7397 1.7397 2.3949 2.3949 2.5278 2.5278 2.7236 2.7236 3.3501 3.3501 3.8420 3.8420 4.2680 4.2680 4.6036 4.6036 4.9168 4.9168 4.9746 4.9746 6.9287 6.9287 7.3692 7.3692 7.6724 7.6724 8.0014 8.0014 9.0458 9.0458 9.6995 9.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2498-0.2939 ( 7330 PWs) bands (ev): -9.5810 -9.5810 -9.5808 -9.5808 -9.5474 -9.5474 -9.5473 -9.5473 -9.1421 -9.1421 -9.1416 -9.1416 -9.0939 -9.0939 -9.0938 -9.0938 -9.0828 -9.0828 -9.0827 -9.0827 -6.4509 -6.4509 -5.8923 -5.8923 -5.2306 -5.2306 -5.0418 -5.0418 -4.1507 -4.1507 -0.4253 -0.4253 -0.1435 -0.1435 1.3645 1.3645 1.8835 1.8835 2.0351 2.0351 2.9898 2.9898 3.3940 3.3940 3.5615 3.5615 3.7288 3.7288 3.8338 3.8338 4.5060 4.5060 4.7113 4.7113 4.9805 4.9805 6.9074 6.9074 6.9538 6.9538 7.2433 7.2433 7.9176 7.9176 9.0056 9.0056 9.3734 9.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0297-0.1470 ( 7337 PWs) bands (ev): -9.5849 -9.5849 -9.5739 -9.5739 -9.5511 -9.5511 -9.5506 -9.5506 -9.1565 -9.1565 -9.1194 -9.1194 -9.1093 -9.1093 -9.0876 -9.0876 -9.0826 -9.0826 -9.0772 -9.0772 -6.4795 -6.4795 -5.8549 -5.8549 -5.3339 -5.3339 -5.0797 -5.0797 -3.8835 -3.8835 -0.5782 -0.5782 -0.1191 -0.1191 1.4850 1.4850 1.6293 1.6293 2.3229 2.3229 2.6177 2.6177 2.9830 2.9830 3.5625 3.5625 3.7434 3.7434 4.0516 4.0516 4.4412 4.4412 4.7308 4.7308 5.0222 5.0222 6.8056 6.8056 7.2611 7.2611 7.7056 7.7056 8.3681 8.3681 8.7744 8.7744 9.3047 9.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0297-0.7348 ( 7342 PWs) bands (ev): -9.5841 -9.5841 -9.5741 -9.5741 -9.5506 -9.5506 -9.5504 -9.5504 -9.1558 -9.1558 -9.1187 -9.1187 -9.1092 -9.1092 -9.0872 -9.0872 -9.0827 -9.0827 -9.0776 -9.0776 -6.3139 -6.3139 -5.8701 -5.8701 -5.2944 -5.2944 -5.1717 -5.1717 -4.2214 -4.2214 -0.5393 -0.5393 -0.3823 -0.3823 1.3991 1.3991 1.9414 1.9414 2.5126 2.5126 3.1354 3.1354 3.3982 3.3982 3.6767 3.6767 4.0381 4.0381 4.2779 4.2779 4.4372 4.4372 4.7874 4.7874 4.9814 4.9814 6.7324 6.7324 7.1066 7.1066 7.2877 7.2877 7.5744 7.5744 8.7342 8.7342 8.8271 8.8271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8960 ev ! total energy = -484.87924909 Ry Harris-Foulkes estimate = -484.87924909 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -290.32384854 Ry hartree contribution = 184.66670257 Ry xc contribution = -169.89711595 Ry ewald contribution = -209.32498716 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Ga2Te5.save init_run : 3.30s CPU 3.41s WALL ( 1 calls) electrons : 89.89s CPU 91.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.80s CPU 2.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 77.00s CPU 77.98s WALL ( 9 calls) sum_band : 12.06s CPU 12.21s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.82s CPU 0.84s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 684 calls) cegterg : 74.56s CPU 75.48s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.49s CPU 2.50s WALL ( 324 calls) addusdens : 0.32s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 49.62s CPU 50.54s WALL ( 1395 calls) s_psi : 2.70s CPU 2.74s WALL ( 1395 calls) g_psi : 0.07s CPU 0.05s WALL ( 1035 calls) cdiaghg : 19.40s CPU 19.40s WALL ( 1323 calls) cegterg:over : 2.23s CPU 2.18s WALL ( 1035 calls) cegterg:upda : 1.26s CPU 1.31s WALL ( 1035 calls) cegterg:last : 0.51s CPU 0.50s WALL ( 324 calls) cdiaghg:chol : 0.82s CPU 0.78s WALL ( 1323 calls) cdiaghg:inve : 0.50s CPU 0.51s WALL ( 1323 calls) cdiaghg:para : 1.09s CPU 1.09s WALL ( 2646 calls) Called by h_psi: h_psi:vloc : 43.49s CPU 44.39s WALL ( 1395 calls) h_psi:vnl : 6.06s CPU 6.09s WALL ( 1395 calls) add_vuspsi : 3.16s CPU 3.27s WALL ( 1395 calls) General routines calbec : 3.85s CPU 3.77s WALL ( 1719 calls) fft : 0.10s CPU 0.11s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 49.95s CPU 51.05s WALL ( 286724 calls) interpolate : 0.05s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 34.34s CPU 35.69s WALL ( 287069 calls) PWSCF : 1m40.62s CPU 1m43.53s WALL This run was terminated on: 21:27:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=