Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:57: 7 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 54 29 8 1798 706 112 Max 55 30 9 1800 727 116 Sum 3897 2113 623 129537 51463 8205 bravais-lattice index = 14 lattice parameter (alat) = 13.9691 a.u. unit-cell volume = 1840.1507 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 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)= 13.969119 celldm(2)= 1.000000 celldm(3)= 0.777853 celldm(4)= 0.353198 celldm(5)= 0.353198 celldm(6)= 0.238272 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.238272 0.971199 0.000000 ) a(3) = ( 0.274736 0.215480 0.695086 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.245338 -0.319199 ) b(2) = ( 0.000000 1.029656 -0.319199 ) b(3) = ( 0.000000 0.000000 1.438672 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Rb 9.00 85.46780 Rb( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2877344), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5754687), wk = 0.0250000 k( 4) = ( 0.0000000 0.2574139 -0.0797997), wk = 0.0250000 k( 5) = ( 0.0000000 0.2574139 0.2079346), wk = 0.0250000 k( 6) = ( 0.0000000 0.2574139 0.4956690), wk = 0.0250000 k( 7) = ( 0.0000000 0.2574139 -0.6552685), wk = 0.0250000 k( 8) = ( 0.0000000 0.2574139 -0.3675341), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5148278 0.1595995), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5148278 0.4473339), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5148278 0.7350682), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0613344 -0.0797997), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0613344 0.2079346), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0613344 0.4956690), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0613344 -0.6552685), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0613344 -0.3675341), wk = 0.0250000 k( 17) = ( 0.2500000 0.1960795 -0.1595995), wk = 0.0250000 k( 18) = ( 0.2500000 0.1960795 0.1281349), wk = 0.0250000 k( 19) = ( 0.2500000 0.1960795 0.4158692), wk = 0.0250000 k( 20) = ( 0.2500000 0.1960795 -0.7350682), wk = 0.0250000 k( 21) = ( 0.2500000 0.1960795 -0.4473339), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5761622 0.0797997), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5761622 0.3675341), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5761622 0.6552685), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5761622 -0.4956690), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5761622 -0.2079346), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3187483 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3187483 0.2877344), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3187483 0.5754687), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3187483 -0.5754687), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3187483 -0.2877344), wk = 0.0250000 k( 32) = ( -0.5000000 0.1226688 0.1595995), wk = 0.0125000 k( 33) = ( -0.5000000 0.1226688 0.4473339), wk = 0.0250000 k( 34) = ( -0.5000000 0.1226688 0.7350682), wk = 0.0250000 k( 35) = ( -0.5000000 0.3800827 0.0797997), wk = 0.0250000 k( 36) = ( -0.5000000 0.3800827 0.3675341), wk = 0.0250000 k( 37) = ( -0.5000000 0.3800827 0.6552685), wk = 0.0250000 k( 38) = ( -0.5000000 0.3800827 -0.4956690), wk = 0.0250000 k( 39) = ( -0.5000000 0.3800827 -0.2079346), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3921590 0.3191990), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3921590 0.6069333), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3921590 0.8946677), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 129537 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 51463 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 58) NL pseudopotentials 0.33 Mb ( 92, 238) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1800) G-vector shells 0.01 Mb ( 1773) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 184, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.42 Mb ( 238, 2, 58) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.95321, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 5.9 total cpu time spent up to now is 32.3 secs total energy = -261.37271589 Ry Harris-Foulkes estimate = -261.40227694 Ry estimated scf accuracy < 0.07115327 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.3 total cpu time spent up to now is 42.7 secs total energy = -261.37293637 Ry Harris-Foulkes estimate = -261.39979585 Ry estimated scf accuracy < 0.04872753 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 52.3 secs total energy = -261.38674179 Ry Harris-Foulkes estimate = -261.39094101 Ry estimated scf accuracy < 0.01090054 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 2.1 total cpu time spent up to now is 61.6 secs total energy = -261.38872512 Ry Harris-Foulkes estimate = -261.38872584 Ry estimated scf accuracy < 0.00009035 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 5.8 total cpu time spent up to now is 78.6 secs total energy = -261.38878788 Ry Harris-Foulkes estimate = -261.38879111 Ry estimated scf accuracy < 0.00001484 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.2 secs total energy = -261.38879095 Ry Harris-Foulkes estimate = -261.38879113 Ry estimated scf accuracy < 0.00000124 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.9 total cpu time spent up to now is 99.6 secs total energy = -261.38879134 Ry Harris-Foulkes estimate = -261.38879133 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 109.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6439 PWs) bands (ev): -22.1565 -22.1565 -22.1488 -22.1488 -7.8081 -7.8081 -6.9476 -6.9476 -6.9319 -6.9319 -6.7389 -6.7389 -6.1406 -6.1406 -6.0578 -6.0578 -6.0071 -6.0071 -5.9628 -5.9628 -5.4670 -5.4670 -5.0378 -5.0378 -4.6247 -4.6247 0.4482 0.4482 0.4513 0.4513 1.0365 1.0365 2.2238 2.2238 2.3768 2.3768 2.6789 2.6789 2.7258 2.7258 3.3176 3.3176 3.7790 3.7790 3.7933 3.7933 4.9496 4.9496 5.4435 5.4435 5.9992 5.9992 6.5592 6.5592 7.3964 7.3964 7.6545 7.6545 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 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 0.2877 ( 6438 PWs) bands (ev): -22.1557 -22.1557 -22.1494 -22.1494 -7.6777 -7.6777 -6.9649 -6.9649 -6.9149 -6.9149 -6.7785 -6.7785 -6.1072 -6.1072 -6.0868 -6.0868 -6.0185 -6.0185 -5.9825 -5.9825 -5.8130 -5.8130 -4.9342 -4.9342 -4.5030 -4.5030 0.3656 0.3656 0.5390 0.5390 1.1433 1.1433 2.0684 2.0684 2.3987 2.3987 2.7696 2.7696 2.9226 2.9226 3.1711 3.1711 3.5650 3.5650 3.8105 3.8105 4.5240 4.5240 6.0449 6.0449 6.5000 6.5000 6.7939 6.7939 7.1209 7.1209 8.0509 8.0509 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 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 0.5755 ( 6424 PWs) bands (ev): -22.1537 -22.1537 -22.1511 -22.1511 -7.3163 -7.3163 -6.9557 -6.9557 -6.9225 -6.9225 -6.8376 -6.8376 -6.5820 -6.5820 -6.0669 -6.0669 -6.0283 -6.0283 -6.0108 -6.0108 -5.9664 -5.9664 -4.7456 -4.7456 -4.4014 -4.4014 0.3393 0.3393 0.4274 0.4274 1.0800 1.0800 1.6828 1.6828 2.2871 2.2871 3.0376 3.0376 3.2244 3.2244 3.7081 3.7081 3.9151 3.9151 4.0025 4.0025 4.5010 4.5010 5.7678 5.7678 5.8972 5.8972 6.4709 6.4709 7.6972 7.6972 8.1755 8.1755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2574-0.0798 ( 6431 PWs) bands (ev): -22.1559 -22.1559 -22.1494 -22.1494 -7.7865 -7.7865 -7.0637 -7.0637 -6.8846 -6.8846 -6.7753 -6.7753 -6.1061 -6.1061 -6.0423 -6.0423 -5.9996 -5.9996 -5.9622 -5.9622 -5.4221 -5.4221 -4.9936 -4.9936 -4.6686 -4.6686 0.4059 0.4059 0.6764 0.6764 1.1806 1.1806 1.9487 1.9487 2.3474 2.3474 2.5731 2.5731 2.7583 2.7583 3.2364 3.2364 3.5252 3.5252 3.8249 3.8249 4.4705 4.4705 5.8311 5.8312 6.3612 6.3612 6.5297 6.5297 7.3904 7.3904 7.8542 7.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2574 0.2079 ( 6439 PWs) bands (ev): -22.1557 -22.1557 -22.1493 -22.1493 -7.6963 -7.6963 -7.0044 -7.0044 -6.8800 -6.8800 -6.7419 -6.7419 -6.1250 -6.1250 -6.0569 -6.0569 -6.0117 -6.0117 -5.9765 -5.9765 -5.8714 -5.8714 -5.0566 -5.0566 -4.2936 -4.2936 0.3801 0.3801 0.5093 0.5093 0.9504 0.9504 2.1835 2.1835 2.4738 2.4738 2.6045 2.6045 2.9363 2.9363 3.1406 3.1406 3.5728 3.5728 3.9949 3.9949 4.4727 4.4727 5.7552 5.7552 6.2147 6.2147 6.5060 6.5060 7.3826 7.3826 8.1931 8.1931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2574 0.4957 ( 6427 PWs) bands (ev): -22.1545 -22.1545 -22.1502 -22.1502 -7.3682 -7.3682 -7.0141 -7.0141 -6.8875 -6.8875 -6.7645 -6.7645 -6.5599 -6.5599 -6.0905 -6.0905 -6.0243 -6.0243 -5.9940 -5.9940 -5.9432 -5.9432 -4.9512 -4.9512 -4.1934 -4.1934 0.3376 0.3376 0.5052 0.5052 1.2684 1.2684 1.4670 1.4670 2.3182 2.3182 2.7407 2.7407 3.1238 3.1238 3.5555 3.5555 3.7468 3.7468 4.0230 4.0230 4.3640 4.3640 6.0033 6.0033 6.3253 6.3253 6.7819 6.7819 7.2661 7.2661 8.6816 8.6816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2574-0.6553 ( 6427 PWs) bands (ev): -22.1535 -22.1535 -22.1513 -22.1513 -7.2631 -7.2631 -7.0808 -7.0808 -6.9263 -6.9263 -6.7964 -6.7964 -6.6243 -6.6243 -6.0382 -6.0382 -6.0261 -6.0261 -5.9832 -5.9832 -5.9325 -5.9325 -4.8490 -4.8490 -4.2609 -4.2609 0.3782 0.3782 0.5479 0.5479 0.7938 0.7938 1.6956 1.6956 2.3784 2.3784 2.8230 2.8230 3.2289 3.2289 3.5399 3.5399 3.9161 3.9161 4.2962 4.2962 4.5689 4.5689 5.3129 5.3129 6.0815 6.0815 6.4532 6.4532 7.5515 7.5515 8.3081 8.3081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2574-0.3675 ( 6429 PWs) bands (ev): -22.1547 -22.1547 -22.1503 -22.1503 -7.6272 -7.6272 -7.1189 -7.1189 -6.8880 -6.8880 -6.7881 -6.7881 -6.1529 -6.1529 -6.0502 -6.0502 -6.0103 -6.0103 -5.9506 -5.9506 -5.7684 -5.7684 -4.8363 -4.8363 -4.5559 -4.5559 0.3086 0.3086 0.6891 0.6891 1.3606 1.3606 1.6952 1.6952 2.2764 2.2764 2.6050 2.6050 3.0260 3.0260 3.2934 3.2934 3.6293 3.6293 3.9197 3.9197 4.1908 4.1908 6.1395 6.1395 6.4391 6.4391 6.5826 6.5826 7.1954 7.1954 8.1435 8.1435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5148 0.1596 ( 6440 PWs) bands (ev): -22.1551 -22.1551 -22.1501 -22.1501 -7.7617 -7.7617 -7.1491 -7.1491 -6.8460 -6.8460 -6.8218 -6.8218 -6.0759 -6.0759 -6.0693 -6.0693 -5.9758 -5.9758 -5.9585 -5.9585 -5.3646 -5.3646 -4.8990 -4.8990 -4.7632 -4.7632 0.3946 0.3946 1.0984 1.0984 1.1642 1.1642 1.6400 1.6400 2.3040 2.3040 2.5771 2.5771 2.8188 2.8188 2.9264 2.9264 3.6187 3.6187 3.6570 3.6570 4.0544 4.0544 6.2554 6.2554 6.5963 6.5963 6.6755 6.6755 7.1770 7.1770 8.6649 8.6650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5148 0.4473 ( 6422 PWs) bands (ev): -22.1548 -22.1548 -22.1502 -22.1502 -7.6517 -7.6517 -7.1180 -7.1180 -6.8630 -6.8630 -6.7776 -6.7776 -6.1605 -6.1605 -6.0531 -6.0531 -6.0078 -6.0078 -5.9496 -5.9496 -5.7919 -5.7919 -4.9928 -4.9928 -4.3137 -4.3137 0.2950 0.2950 0.7229 0.7229 0.9857 0.9857 2.0825 2.0825 2.2617 2.2617 2.4685 2.4685 3.0127 3.0127 3.1969 3.1969 3.5514 3.5514 4.0151 4.0151 4.4859 4.4859 5.4660 5.4660 6.2671 6.2671 6.6668 6.6668 7.2099 7.2099 8.5009 8.5009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5148 0.7351 ( 6441 PWs) bands (ev): -22.1544 -22.1544 -22.1504 -22.1504 -7.3436 -7.3436 -7.0723 -7.0723 -6.8821 -6.8821 -6.7460 -6.7460 -6.6286 -6.6286 -6.0982 -6.0982 -6.0076 -6.0076 -5.9606 -5.9606 -5.8970 -5.8970 -4.9873 -4.9873 -4.1150 -4.1150 0.3539 0.3539 0.6566 0.6566 0.8847 0.8847 1.6328 1.6328 2.2750 2.2750 2.6454 2.6454 3.1335 3.1335 3.4635 3.4635 3.6768 3.6768 4.0831 4.0831 4.5081 4.5081 5.9555 5.9555 6.2171 6.2171 6.6551 6.6551 7.3063 7.3063 8.5302 8.5302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0613-0.0798 ( 6431 PWs) bands (ev): -22.1559 -22.1559 -22.1494 -22.1494 -7.7865 -7.7865 -7.0637 -7.0637 -6.8846 -6.8846 -6.7753 -6.7753 -6.1061 -6.1061 -6.0423 -6.0423 -5.9996 -5.9996 -5.9622 -5.9622 -5.4221 -5.4221 -4.9936 -4.9936 -4.6686 -4.6686 0.4059 0.4059 0.6764 0.6764 1.1806 1.1806 1.9487 1.9487 2.3474 2.3474 2.5731 2.5731 2.7583 2.7583 3.2364 3.2364 3.5252 3.5252 3.8249 3.8249 4.4705 4.4705 5.8312 5.8312 6.3612 6.3612 6.5297 6.5297 7.3904 7.3904 7.8542 7.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0613 0.2079 ( 6439 PWs) bands (ev): -22.1557 -22.1557 -22.1493 -22.1493 -7.6963 -7.6963 -7.0044 -7.0044 -6.8800 -6.8800 -6.7419 -6.7419 -6.1250 -6.1250 -6.0569 -6.0569 -6.0117 -6.0117 -5.9765 -5.9765 -5.8714 -5.8714 -5.0566 -5.0566 -4.2936 -4.2936 0.3801 0.3801 0.5093 0.5093 0.9504 0.9504 2.1835 2.1835 2.4738 2.4738 2.6045 2.6045 2.9363 2.9363 3.1406 3.1406 3.5728 3.5728 3.9948 3.9948 4.4727 4.4727 5.7552 5.7552 6.2147 6.2147 6.5059 6.5059 7.3826 7.3826 8.1931 8.1931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0613 0.4957 ( 6427 PWs) bands (ev): -22.1545 -22.1545 -22.1502 -22.1502 -7.3682 -7.3682 -7.0141 -7.0141 -6.8875 -6.8875 -6.7645 -6.7645 -6.5599 -6.5599 -6.0905 -6.0905 -6.0243 -6.0243 -5.9940 -5.9940 -5.9432 -5.9432 -4.9512 -4.9512 -4.1934 -4.1934 0.3376 0.3376 0.5052 0.5052 1.2684 1.2684 1.4670 1.4670 2.3182 2.3182 2.7406 2.7406 3.1238 3.1238 3.5555 3.5555 3.7468 3.7468 4.0230 4.0230 4.3640 4.3640 6.0033 6.0033 6.3253 6.3253 6.7819 6.7819 7.2661 7.2661 8.6816 8.6816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0613-0.6553 ( 6427 PWs) bands (ev): -22.1535 -22.1535 -22.1513 -22.1513 -7.2630 -7.2630 -7.0808 -7.0808 -6.9263 -6.9263 -6.7964 -6.7964 -6.6243 -6.6243 -6.0382 -6.0382 -6.0261 -6.0261 -5.9832 -5.9832 -5.9325 -5.9325 -4.8490 -4.8490 -4.2609 -4.2609 0.3782 0.3782 0.5479 0.5479 0.7938 0.7938 1.6956 1.6956 2.3784 2.3784 2.8230 2.8230 3.2289 3.2289 3.5399 3.5399 3.9161 3.9161 4.2962 4.2962 4.5689 4.5689 5.3129 5.3129 6.0815 6.0815 6.4532 6.4532 7.5515 7.5515 8.3081 8.3081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0613-0.3675 ( 6429 PWs) bands (ev): -22.1547 -22.1547 -22.1503 -22.1503 -7.6272 -7.6272 -7.1189 -7.1189 -6.8880 -6.8880 -6.7881 -6.7881 -6.1529 -6.1529 -6.0502 -6.0502 -6.0103 -6.0103 -5.9506 -5.9506 -5.7684 -5.7684 -4.8363 -4.8363 -4.5559 -4.5559 0.3086 0.3086 0.6891 0.6891 1.3606 1.3606 1.6952 1.6952 2.2764 2.2764 2.6050 2.6050 3.0260 3.0260 3.2934 3.2934 3.6293 3.6293 3.9197 3.9197 4.1908 4.1908 6.1395 6.1395 6.4391 6.4391 6.5826 6.5826 7.1954 7.1954 8.1435 8.1435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1961-0.1596 ( 6430 PWs) bands (ev): -22.1554 -22.1554 -22.1498 -22.1498 -7.7546 -7.7546 -7.1972 -7.1972 -6.8821 -6.8821 -6.7381 -6.7381 -6.0836 -6.0836 -6.0323 -6.0323 -5.9815 -5.9815 -5.9191 -5.9191 -5.4716 -5.4716 -4.9136 -4.9136 -4.7102 -4.7102 0.4466 0.4466 0.7867 0.7867 1.3557 1.3557 1.7749 1.7749 2.0804 2.0804 2.4018 2.4018 2.8707 2.8707 3.1728 3.1728 3.4964 3.4964 3.7966 3.7966 4.6326 4.6326 5.9723 5.9723 6.1671 6.1671 6.9082 6.9082 7.0732 7.0732 8.1006 8.1006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1961 0.1281 ( 6449 PWs) bands (ev): -22.1561 -22.1561 -22.1490 -22.1490 -7.7117 -7.7117 -7.0417 -7.0417 -6.8734 -6.8734 -6.6955 -6.6955 -6.1609 -6.1609 -6.0484 -6.0484 -6.0161 -6.0161 -5.9638 -5.9638 -5.8279 -5.8279 -5.1261 -5.1261 -4.2078 -4.2078 0.3465 0.3465 0.5999 0.5999 0.8733 0.8733 2.1114 2.1114 2.3637 2.3637 2.5973 2.5973 2.8521 2.8521 3.0565 3.0565 3.8325 3.8325 4.1417 4.1417 4.5993 4.5993 5.3870 5.3870 5.9940 5.9940 6.6528 6.6528 7.5028 7.5028 8.2241 8.2241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1961 0.4159 ( 6453 PWs) bands (ev): -22.1554 -22.1554 -22.1494 -22.1494 -7.4568 -7.4568 -6.9759 -6.9759 -6.8542 -6.8542 -6.6973 -6.6973 -6.5768 -6.5768 -6.0817 -6.0817 -6.0216 -6.0216 -6.0030 -6.0030 -5.9041 -5.9041 -5.1731 -5.1731 -3.9782 -3.9782 0.2573 0.2573 0.5663 0.5663 0.8052 0.8052 2.0135 2.0135 2.1988 2.1988 2.8230 2.8230 3.0088 3.0088 3.5455 3.5455 3.8161 3.8161 4.0952 4.0952 4.1691 4.1691 5.8342 5.8342 6.2485 6.2485 6.7544 6.7544 7.2517 7.2517 8.6818 8.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1961-0.7351 ( 6432 PWs) bands (ev): -22.1539 -22.1539 -22.1509 -22.1509 -7.2269 -7.2269 -7.0977 -7.0977 -7.0147 -7.0147 -6.7842 -6.7842 -6.6402 -6.6402 -6.0382 -6.0382 -5.9994 -5.9994 -5.9782 -5.9782 -5.8729 -5.8729 -4.7859 -4.7859 -4.3308 -4.3308 0.4393 0.4393 0.6962 0.6962 0.9951 0.9951 1.1398 1.1398 2.4209 2.4209 3.0728 3.0728 3.1280 3.1280 3.5013 3.5013 3.7614 3.7614 4.0846 4.0846 4.3978 4.3978 5.6934 5.6934 6.2507 6.2507 6.5386 6.5386 7.4366 7.4366 8.4014 8.4014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1961-0.4473 ( 6403 PWs) bands (ev): -22.1538 -22.1538 -22.1512 -22.1512 -7.5761 -7.5761 -7.2311 -7.2311 -6.8926 -6.8926 -6.7649 -6.7649 -6.2545 -6.2545 -6.0100 -6.0100 -5.9821 -5.9821 -5.9408 -5.9408 -5.6943 -5.6943 -4.8591 -4.8591 -4.4943 -4.4943 0.3111 0.3111 0.6799 0.6799 1.1971 1.1971 1.6861 1.6861 2.1668 2.1668 2.7772 2.7772 3.0185 3.0185 3.3866 3.3866 3.7376 3.7376 4.0357 4.0357 4.3522 4.3522 5.5275 5.5275 6.2433 6.2433 6.6448 6.6448 7.0882 7.0882 8.1566 8.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5762 0.0798 ( 6440 PWs) bands (ev): -22.1546 -22.1546 -22.1507 -22.1507 -7.7338 -7.7338 -7.2582 -7.2582 -6.8550 -6.8550 -6.7650 -6.7650 -6.0740 -6.0740 -6.0376 -6.0376 -5.9748 -5.9748 -5.9243 -5.9243 -5.3872 -5.3872 -5.1279 -5.1279 -4.4927 -4.4927 0.3595 0.3595 0.9590 0.9590 1.2645 1.2645 1.6450 1.6450 2.2245 2.2245 2.4611 2.4611 2.7971 2.7971 3.0976 3.0976 3.5778 3.5778 3.8277 3.8277 4.2211 4.2211 5.9795 5.9795 6.2838 6.2838 6.6461 6.6461 6.9672 6.9672 8.4699 8.4699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5762 0.3675 ( 6432 PWs) bands (ev): -22.1553 -22.1553 -22.1498 -22.1498 -7.6623 -7.6623 -7.1519 -7.1519 -6.8658 -6.8658 -6.7386 -6.7386 -6.1936 -6.1936 -6.0673 -6.0673 -5.9926 -5.9926 -5.9163 -5.9163 -5.7855 -5.7855 -4.9416 -4.9416 -4.3512 -4.3512 0.4560 0.4560 0.7898 0.7898 0.9649 0.9649 1.7709 1.7709 2.2444 2.2444 2.5953 2.5953 2.7734 2.7734 3.1254 3.1254 3.5738 3.5738 3.9480 3.9480 4.4343 4.4343 5.7694 5.7694 6.3234 6.3234 6.7797 6.7797 7.2905 7.2905 8.6007 8.6007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5762 0.6553 ( 6444 PWs) bands (ev): -22.1553 -22.1553 -22.1495 -22.1495 -7.4411 -7.4411 -7.0255 -7.0255 -6.8706 -6.8706 -6.6893 -6.6893 -6.5992 -6.5992 -6.0821 -6.0821 -6.0128 -6.0128 -5.9583 -5.9583 -5.8680 -5.8680 -5.2297 -5.2297 -3.8793 -3.8793 0.1790 0.1790 0.6333 0.6333 0.7483 0.7483 1.8886 1.8886 2.2537 2.2537 2.6610 2.6610 3.1366 3.1366 3.4497 3.4497 3.7123 3.7123 4.2866 4.2866 4.4555 4.4555 5.3557 5.3557 6.1656 6.1656 6.6868 6.6868 7.3691 7.3691 8.6940 8.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5762-0.4957 ( 6438 PWs) bands (ev): -22.1546 -22.1546 -22.1501 -22.1501 -7.3080 -7.3080 -7.1459 -7.1459 -6.9126 -6.9126 -6.7422 -6.7422 -6.6287 -6.6287 -6.0829 -6.0829 -5.9904 -5.9904 -5.9489 -5.9489 -5.8468 -5.8468 -4.9962 -4.9962 -4.1129 -4.1129 0.4193 0.4193 0.6689 0.6689 0.9593 0.9593 1.4255 1.4255 2.1816 2.1816 2.6982 2.6982 3.1680 3.1680 3.4532 3.4532 3.7280 3.7280 4.0184 4.0184 4.3089 4.3089 5.9926 5.9926 6.2794 6.2794 6.9668 6.9668 7.1302 7.1302 8.7169 8.7169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5762-0.2079 ( 6434 PWs) bands (ev): -22.1540 -22.1540 -22.1510 -22.1510 -7.5993 -7.5993 -7.2286 -7.2286 -6.8674 -6.8674 -6.7670 -6.7670 -6.2656 -6.2656 -6.0248 -6.0248 -5.9821 -5.9821 -5.9281 -5.9281 -5.7249 -5.7249 -4.8320 -4.8320 -4.4409 -4.4409 0.4411 0.4411 0.7712 0.7712 0.9488 0.9488 1.6553 1.6553 2.2464 2.2464 2.6460 2.6460 3.0534 3.0534 3.2990 3.2990 3.5537 3.5537 3.9114 3.9114 4.4127 4.4127 5.6247 5.6247 6.2913 6.2913 6.5483 6.5483 7.0510 7.0510 8.5561 8.5561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3187-0.0000 ( 6436 PWs) bands (ev): -22.1551 -22.1551 -22.1501 -22.1501 -7.7703 -7.7703 -7.1362 -7.1362 -6.8497 -6.8497 -6.8000 -6.8000 -6.0900 -6.0900 -6.0432 -6.0432 -5.9855 -5.9855 -5.9595 -5.9595 -5.3539 -5.3539 -5.1836 -5.1836 -4.4791 -4.4791 0.3213 0.3213 0.7720 0.7720 1.1913 1.1913 1.9595 1.9595 2.1558 2.1558 2.6240 2.6240 2.8987 2.8987 3.1350 3.1350 3.5528 3.5528 3.8663 3.8663 4.2632 4.2632 5.4712 5.4712 6.3106 6.3106 6.7743 6.7743 7.1296 7.1296 8.1409 8.1409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3187 0.2877 ( 6430 PWs) bands (ev): -22.1549 -22.1549 -22.1502 -22.1502 -7.6431 -7.6431 -7.1353 -7.1353 -6.8719 -6.8719 -6.7691 -6.7691 -6.1572 -6.1572 -6.0711 -6.0711 -5.9925 -5.9925 -5.9412 -5.9412 -5.8109 -5.8109 -4.8350 -4.8350 -4.4802 -4.4802 0.4331 0.4331 0.7323 0.7323 1.1771 1.1771 1.6105 1.6105 2.3547 2.3547 2.6426 2.6426 2.9450 2.9450 3.1621 3.1621 3.4758 3.4758 3.8601 3.8601 4.2490 4.2490 6.0317 6.0317 6.3691 6.3691 6.7962 6.7962 7.1464 7.1464 8.5163 8.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3187 0.5755 ( 6442 PWs) bands (ev): -22.1544 -22.1544 -22.1504 -22.1504 -7.3159 -7.3159 -7.1299 -7.1299 -6.9016 -6.9016 -6.7287 -6.7287 -6.5784 -6.5784 -6.0798 -6.0798 -6.0102 -6.0102 -5.9744 -5.9744 -5.8997 -5.8997 -5.0472 -5.0472 -4.0596 -4.0596 0.2847 0.2847 0.6270 0.6270 0.8805 0.8805 1.8157 1.8157 2.1569 2.1569 2.5958 2.5958 3.1389 3.1389 3.5193 3.5193 3.8149 3.8149 4.1299 4.1299 4.5521 4.5521 5.5538 5.5538 6.2828 6.2828 6.5408 6.5408 7.4923 7.4923 8.6111 8.6111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3187-0.5755 ( 6442 PWs) bands (ev): -22.1544 -22.1544 -22.1504 -22.1504 -7.3159 -7.3159 -7.1299 -7.1299 -6.9016 -6.9016 -6.7287 -6.7287 -6.5784 -6.5784 -6.0798 -6.0798 -6.0102 -6.0102 -5.9744 -5.9744 -5.8997 -5.8997 -5.0472 -5.0472 -4.0596 -4.0596 0.2847 0.2847 0.6270 0.6270 0.8805 0.8805 1.8157 1.8157 2.1569 2.1569 2.5958 2.5958 3.1389 3.1389 3.5193 3.5193 3.8149 3.8149 4.1299 4.1299 4.5521 4.5521 5.5538 5.5538 6.2828 6.2828 6.5408 6.5408 7.4923 7.4923 8.6111 8.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3187-0.2877 ( 6430 PWs) bands (ev): -22.1549 -22.1549 -22.1502 -22.1502 -7.6431 -7.6431 -7.1353 -7.1353 -6.8719 -6.8719 -6.7691 -6.7691 -6.1572 -6.1572 -6.0711 -6.0711 -5.9925 -5.9925 -5.9412 -5.9412 -5.8109 -5.8109 -4.8350 -4.8350 -4.4801 -4.4801 0.4331 0.4331 0.7323 0.7323 1.1771 1.1771 1.6105 1.6105 2.3547 2.3547 2.6426 2.6426 2.9450 2.9450 3.1621 3.1621 3.4758 3.4758 3.8601 3.8601 4.2490 4.2490 6.0317 6.0317 6.3691 6.3691 6.7962 6.7962 7.1464 7.1464 8.5163 8.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1227 0.1596 ( 6440 PWs) bands (ev): -22.1551 -22.1551 -22.1501 -22.1501 -7.7617 -7.7617 -7.1491 -7.1491 -6.8460 -6.8460 -6.8218 -6.8218 -6.0759 -6.0759 -6.0693 -6.0693 -5.9758 -5.9758 -5.9585 -5.9585 -5.3646 -5.3646 -4.8990 -4.8990 -4.7632 -4.7632 0.3946 0.3946 1.0984 1.0984 1.1642 1.1642 1.6400 1.6400 2.3040 2.3040 2.5771 2.5771 2.8188 2.8188 2.9264 2.9264 3.6187 3.6187 3.6570 3.6570 4.0544 4.0544 6.2554 6.2554 6.5963 6.5963 6.6755 6.6755 7.1770 7.1770 8.6650 8.6651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1227 0.4473 ( 6422 PWs) bands (ev): -22.1548 -22.1548 -22.1502 -22.1502 -7.6517 -7.6517 -7.1180 -7.1180 -6.8630 -6.8630 -6.7776 -6.7776 -6.1605 -6.1605 -6.0531 -6.0531 -6.0078 -6.0078 -5.9496 -5.9496 -5.7919 -5.7919 -4.9928 -4.9928 -4.3137 -4.3137 0.2950 0.2950 0.7229 0.7229 0.9857 0.9857 2.0825 2.0825 2.2618 2.2618 2.4685 2.4685 3.0127 3.0127 3.1969 3.1969 3.5514 3.5514 4.0151 4.0151 4.4859 4.4859 5.4660 5.4660 6.2671 6.2671 6.6668 6.6668 7.2099 7.2099 8.5009 8.5009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1227 0.7351 ( 6441 PWs) bands (ev): -22.1544 -22.1544 -22.1504 -22.1504 -7.3436 -7.3436 -7.0723 -7.0723 -6.8821 -6.8821 -6.7460 -6.7460 -6.6286 -6.6286 -6.0982 -6.0982 -6.0076 -6.0076 -5.9606 -5.9606 -5.8970 -5.8970 -4.9873 -4.9873 -4.1150 -4.1150 0.3539 0.3539 0.6566 0.6566 0.8847 0.8847 1.6328 1.6328 2.2750 2.2750 2.6454 2.6454 3.1335 3.1335 3.4635 3.4635 3.6768 3.6768 4.0831 4.0831 4.5081 4.5081 5.9555 5.9555 6.2171 6.2171 6.6551 6.6551 7.3063 7.3063 8.5302 8.5302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3801 0.0798 ( 6440 PWs) bands (ev): -22.1546 -22.1546 -22.1507 -22.1507 -7.7338 -7.7338 -7.2582 -7.2582 -6.8550 -6.8550 -6.7650 -6.7650 -6.0740 -6.0740 -6.0376 -6.0376 -5.9748 -5.9748 -5.9243 -5.9243 -5.3872 -5.3872 -5.1279 -5.1279 -4.4927 -4.4927 0.3595 0.3595 0.9590 0.9590 1.2645 1.2645 1.6450 1.6450 2.2245 2.2245 2.4611 2.4611 2.7971 2.7971 3.0976 3.0976 3.5778 3.5778 3.8277 3.8277 4.2211 4.2211 5.9795 5.9795 6.2839 6.2839 6.6461 6.6461 6.9672 6.9672 8.4699 8.4700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3801 0.3675 ( 6432 PWs) bands (ev): -22.1553 -22.1553 -22.1498 -22.1498 -7.6623 -7.6623 -7.1519 -7.1519 -6.8658 -6.8658 -6.7386 -6.7386 -6.1936 -6.1936 -6.0673 -6.0673 -5.9926 -5.9926 -5.9163 -5.9163 -5.7855 -5.7855 -4.9416 -4.9416 -4.3512 -4.3512 0.4560 0.4560 0.7898 0.7898 0.9649 0.9649 1.7709 1.7709 2.2444 2.2444 2.5953 2.5953 2.7734 2.7734 3.1254 3.1254 3.5738 3.5738 3.9480 3.9480 4.4343 4.4343 5.7694 5.7694 6.3235 6.3235 6.7797 6.7797 7.2905 7.2905 8.6007 8.6007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3801 0.6553 ( 6444 PWs) bands (ev): -22.1553 -22.1553 -22.1495 -22.1495 -7.4411 -7.4411 -7.0255 -7.0255 -6.8706 -6.8706 -6.6893 -6.6893 -6.5992 -6.5992 -6.0821 -6.0821 -6.0128 -6.0128 -5.9583 -5.9583 -5.8680 -5.8680 -5.2297 -5.2297 -3.8793 -3.8793 0.1790 0.1790 0.6333 0.6333 0.7483 0.7483 1.8886 1.8886 2.2537 2.2537 2.6610 2.6610 3.1366 3.1366 3.4497 3.4497 3.7123 3.7123 4.2866 4.2866 4.4555 4.4555 5.3557 5.3557 6.1656 6.1656 6.6868 6.6868 7.3690 7.3691 8.6940 8.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3801-0.4957 ( 6438 PWs) bands (ev): -22.1546 -22.1546 -22.1501 -22.1501 -7.3080 -7.3080 -7.1459 -7.1459 -6.9126 -6.9126 -6.7422 -6.7422 -6.6287 -6.6287 -6.0829 -6.0829 -5.9904 -5.9904 -5.9489 -5.9489 -5.8468 -5.8468 -4.9962 -4.9962 -4.1129 -4.1129 0.4193 0.4193 0.6689 0.6689 0.9593 0.9593 1.4255 1.4255 2.1816 2.1816 2.6982 2.6982 3.1680 3.1680 3.4532 3.4532 3.7280 3.7280 4.0184 4.0184 4.3089 4.3089 5.9926 5.9926 6.2794 6.2794 6.9668 6.9668 7.1302 7.1302 8.7169 8.7169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3801-0.2079 ( 6434 PWs) bands (ev): -22.1540 -22.1540 -22.1510 -22.1510 -7.5993 -7.5993 -7.2286 -7.2286 -6.8674 -6.8674 -6.7670 -6.7670 -6.2656 -6.2656 -6.0248 -6.0248 -5.9821 -5.9821 -5.9281 -5.9281 -5.7249 -5.7249 -4.8320 -4.8320 -4.4409 -4.4409 0.4411 0.4411 0.7712 0.7712 0.9488 0.9488 1.6553 1.6553 2.2464 2.2464 2.6460 2.6460 3.0534 3.0534 3.2990 3.2990 3.5537 3.5537 3.9114 3.9114 4.4127 4.4127 5.6247 5.6247 6.2913 6.2913 6.5483 6.5483 7.0510 7.0510 8.5561 8.5561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3922 0.3192 ( 6426 PWs) bands (ev): -22.1538 -22.1538 -22.1514 -22.1514 -7.6959 -7.6959 -7.3586 -7.3586 -6.8414 -6.8414 -6.7478 -6.7478 -6.0602 -6.0602 -6.0287 -6.0287 -5.9785 -5.9785 -5.8899 -5.8899 -5.3271 -5.3271 -5.3030 -5.3030 -4.3438 -4.3438 0.2924 0.2924 0.9236 0.9236 1.3886 1.3886 1.5505 1.5505 2.2681 2.2681 2.2812 2.2812 2.6914 2.6914 3.2627 3.2627 3.6224 3.6224 3.9896 3.9896 4.4519 4.4519 5.4899 5.4899 6.3441 6.3441 6.5142 6.5142 6.7212 6.7212 7.9640 7.9640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3922 0.6069 ( 6439 PWs) bands (ev): -22.1546 -22.1546 -22.1504 -22.1504 -7.6129 -7.6129 -7.2493 -7.2493 -6.8599 -6.8599 -6.7491 -6.7491 -6.2856 -6.2856 -6.0404 -6.0404 -5.9788 -5.9788 -5.8929 -5.8929 -5.7256 -5.7256 -4.6891 -4.6891 -4.5644 -4.5644 0.6572 0.6572 0.7518 0.7518 1.1225 1.1225 1.2934 1.2934 2.2285 2.2285 2.6050 2.6050 2.8659 2.8659 3.1854 3.1854 3.5112 3.5112 4.0413 4.0413 4.2846 4.2846 6.0083 6.0083 6.2476 6.2476 6.7284 6.7284 7.0724 7.0724 8.5394 8.5394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3922 0.8947 ( 6460 PWs) bands (ev): -22.1554 -22.1554 -22.1493 -22.1493 -7.4369 -7.4369 -7.0523 -7.0523 -6.8756 -6.8756 -6.7275 -6.7275 -6.6078 -6.6078 -6.0651 -6.0651 -6.0101 -6.0101 -5.9189 -5.9189 -5.8254 -5.8254 -5.2295 -5.2295 -3.8844 -3.8844 0.2413 0.2413 0.6119 0.6119 0.7858 0.7858 1.8203 1.8203 2.0425 2.0425 2.8678 2.8678 3.1193 3.1193 3.3908 3.3908 3.8227 3.8227 4.0095 4.0095 4.3384 4.3384 5.5710 5.5710 6.0884 6.0884 6.9426 6.9426 7.3180 7.3180 9.0039 9.0044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1215 ev ! total energy = -261.38879136 Ry Harris-Foulkes estimate = -261.38879136 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.24018121 Ry hartree contribution = 27.39837349 Ry xc contribution = -121.67488475 Ry ewald contribution = -148.87209889 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2Te5.save init_run : 3.90s CPU 4.02s WALL ( 1 calls) electrons : 102.44s CPU 103.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.54s CPU 3.59s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 86.69s CPU 87.77s WALL ( 9 calls) sum_band : 14.70s CPU 14.85s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 1.01s CPU 1.03s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 798 calls) cegterg : 84.33s CPU 85.32s WALL ( 378 calls) Called by sum_band: sum_band:bec : 2.88s CPU 2.86s WALL ( 378 calls) addusdens : 0.56s CPU 0.56s WALL ( 9 calls) Called by *egterg: h_psi : 56.61s CPU 57.63s WALL ( 1647 calls) s_psi : 2.52s CPU 2.60s WALL ( 1647 calls) g_psi : 0.04s CPU 0.04s WALL ( 1227 calls) cdiaghg : 23.07s CPU 23.01s WALL ( 1563 calls) cegterg:over : 2.31s CPU 2.24s WALL ( 1227 calls) cegterg:upda : 1.24s CPU 1.28s WALL ( 1227 calls) cegterg:last : 0.47s CPU 0.48s WALL ( 378 calls) cdiaghg:chol : 0.90s CPU 0.86s WALL ( 1563 calls) cdiaghg:inve : 0.45s CPU 0.50s WALL ( 1563 calls) cdiaghg:para : 1.51s CPU 1.57s WALL ( 3126 calls) Called by h_psi: h_psi:vloc : 50.50s CPU 51.59s WALL ( 1647 calls) h_psi:vnl : 6.05s CPU 5.99s WALL ( 1647 calls) add_vuspsi : 3.16s CPU 3.15s WALL ( 1647 calls) General routines calbec : 3.76s CPU 3.79s WALL ( 2025 calls) fft : 0.12s CPU 0.15s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 58.84s CPU 60.13s WALL ( 286356 calls) interpolate : 0.06s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 43.97s CPU 44.86s WALL ( 286701 calls) PWSCF : 1m54.10s CPU 1m57.55s WALL This run was terminated on: 8:59: 4 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=