Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:48 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 44 12 3089 1537 232 Max 72 45 13 3094 1557 237 Sum 2557 1611 467 111237 55677 8469 bravais-lattice index = 14 lattice parameter (alat) = 9.7793 a.u. unit-cell volume = 1167.5644 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.779332 celldm(2)= 1.060483 celldm(3)= 1.177198 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.060483 0.000000 ) a(3) = ( 0.000000 0.000000 1.177198 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.942966 -0.000000 ) b(3) = ( 0.000000 0.000000 0.849475 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 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 0.2123687), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4247374), wk = 0.0125000 k( 4) = ( 0.0000000 0.2357416 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2357416 0.2123687), wk = 0.0500000 k( 6) = ( 0.0000000 0.2357416 -0.4247374), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4714832 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4714832 0.2123687), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4714832 -0.4247374), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2123687), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4247374), wk = 0.0250000 k( 13) = ( 0.2000000 0.2357416 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2357416 0.2123687), wk = 0.1000000 k( 15) = ( 0.2000000 0.2357416 -0.4247374), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4714832 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4714832 0.2123687), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4714832 -0.4247374), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2123687), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4247374), wk = 0.0250000 k( 22) = ( 0.4000000 0.2357416 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2357416 0.2123687), wk = 0.1000000 k( 24) = ( 0.4000000 0.2357416 -0.4247374), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4714832 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4714832 0.2123687), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4714832 -0.4247374), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 111237 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 55677 G-vectors FFT dimensions: ( 45, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 402, 96) NL pseudopotentials 0.59 Mb ( 201, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3091) G-vector shells 0.01 Mb ( 1581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 402, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.99207, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 13.8 secs total energy = -659.87882656 Ry Harris-Foulkes estimate = -661.20653719 Ry estimated scf accuracy < 1.61163189 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 3.1 negative rho (up, down): 5.338E-05 0.000E+00 total cpu time spent up to now is 24.2 secs total energy = -658.07349854 Ry Harris-Foulkes estimate = -662.07261078 Ry estimated scf accuracy < 19.54057591 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 5.0 negative rho (up, down): 9.642E-06 0.000E+00 total cpu time spent up to now is 40.0 secs total energy = -616.94963496 Ry Harris-Foulkes estimate = -736.56931281 Ry estimated scf accuracy < 61362.52020008 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 5.1 total cpu time spent up to now is 52.3 secs total energy = -660.67052850 Ry Harris-Foulkes estimate = -660.70119291 Ry estimated scf accuracy < 1.03507373 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.3 total cpu time spent up to now is 61.7 secs total energy = -660.50686244 Ry Harris-Foulkes estimate = -660.90619724 Ry estimated scf accuracy < 32.09282089 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.9 total cpu time spent up to now is 70.5 secs total energy = -660.73652953 Ry Harris-Foulkes estimate = -660.78600708 Ry estimated scf accuracy < 0.52450467 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.6 secs total energy = -660.73582961 Ry Harris-Foulkes estimate = -660.74626862 Ry estimated scf accuracy < 0.51147715 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.4 secs total energy = -660.71150169 Ry Harris-Foulkes estimate = -660.74905534 Ry estimated scf accuracy < 0.96554857 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 93.6 secs total energy = -660.72125705 Ry Harris-Foulkes estimate = -660.72493947 Ry estimated scf accuracy < 0.37608182 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 101.7 secs total energy = -660.71149514 Ry Harris-Foulkes estimate = -660.73369528 Ry estimated scf accuracy < 1.33275143 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 110.0 secs total energy = -660.72212630 Ry Harris-Foulkes estimate = -660.72320398 Ry estimated scf accuracy < 0.34972060 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 117.7 secs total energy = -660.71010436 Ry Harris-Foulkes estimate = -660.72235196 Ry estimated scf accuracy < 0.28927577 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 125.8 secs total energy = -660.71377307 Ry Harris-Foulkes estimate = -660.72539627 Ry estimated scf accuracy < 0.32704132 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 133.8 secs total energy = -660.71898913 Ry Harris-Foulkes estimate = -660.71910297 Ry estimated scf accuracy < 0.00114031 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 5.1 total cpu time spent up to now is 144.9 secs total energy = -660.71874553 Ry Harris-Foulkes estimate = -660.71952373 Ry estimated scf accuracy < 0.03290081 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 2.1 total cpu time spent up to now is 153.5 secs total energy = -660.71912395 Ry Harris-Foulkes estimate = -660.71915482 Ry estimated scf accuracy < 0.00008302 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 162.1 secs total energy = -660.71913460 Ry Harris-Foulkes estimate = -660.71913786 Ry estimated scf accuracy < 0.00003275 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 170.5 secs total energy = -660.71913019 Ry Harris-Foulkes estimate = -660.71914379 Ry estimated scf accuracy < 0.00057873 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 178.9 secs total energy = -660.71913691 Ry Harris-Foulkes estimate = -660.71913708 Ry estimated scf accuracy < 0.00000206 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 186.6 secs total energy = -660.71913700 Ry Harris-Foulkes estimate = -660.71913703 Ry estimated scf accuracy < 0.00000038 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 194.8 secs total energy = -660.71913700 Ry Harris-Foulkes estimate = -660.71913703 Ry estimated scf accuracy < 0.00000067 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 203.4 secs total energy = -660.71913699 Ry Harris-Foulkes estimate = -660.71913704 Ry estimated scf accuracy < 0.00000175 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 211.7 secs total energy = -660.71913702 Ry Harris-Foulkes estimate = -660.71913702 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.1 total cpu time spent up to now is 218.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6949 PWs) bands (ev): -15.7095 -15.7095 -15.6018 -15.6018 -14.4535 -14.4535 -14.0726 -14.0726 -7.4975 -7.4975 -7.3275 -7.3275 -6.6105 -6.6105 -6.3761 -6.3761 -6.3670 -6.3670 -6.1766 -6.1766 -6.0729 -6.0729 -5.8337 -5.8337 -4.6578 -4.6578 -4.3921 -4.3921 -4.3856 -4.3856 -4.1968 -4.1968 -4.1223 -4.1223 -3.8632 -3.8632 -3.7412 -3.7412 -3.5183 -3.5183 -3.4284 -3.4284 -3.3663 -3.3663 -3.2081 -3.2081 -3.1735 -3.1735 -0.9009 -0.9009 -0.6210 -0.6210 2.1516 2.1516 2.3100 2.3100 2.4104 2.4104 2.7105 2.7105 3.0694 3.0694 3.4138 3.4138 3.4168 3.4168 3.4668 3.4668 3.4921 3.4921 3.9071 3.9071 4.2605 4.2605 5.5180 5.5180 5.6701 5.6701 6.0919 6.0919 6.5416 6.5416 6.8747 6.8747 8.3339 8.3339 9.1356 9.1356 10.1569 10.1569 11.3793 11.3793 12.3739 12.3739 13.2240 13.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2124 ( 6950 PWs) bands (ev): -15.7057 -15.7057 -15.6041 -15.6041 -14.4522 -14.4522 -14.0718 -14.0718 -7.4975 -7.4975 -7.3275 -7.3275 -6.6105 -6.6099 -6.3801 -6.3779 -6.3694 -6.3650 -6.1771 -6.1756 -6.0749 -6.0725 -5.8440 -5.8355 -4.6610 -4.6600 -4.3935 -4.3935 -4.3907 -4.3880 -4.1968 -4.1967 -4.1194 -4.1148 -3.8770 -3.8580 -3.7513 -3.7487 -3.5396 -3.5260 -3.4290 -3.4269 -3.3760 -3.3741 -3.2092 -3.2068 -3.1827 -3.1819 -0.9330 -0.9315 -0.7066 -0.7023 2.0993 2.1851 2.3834 2.4295 2.5280 2.5302 2.7040 2.7166 3.0619 3.0769 3.2693 3.2720 3.5328 3.5368 3.6002 3.6327 3.7222 3.7496 3.8972 3.9094 4.1749 4.1934 5.6293 5.6355 5.7570 5.8042 6.0755 6.0879 6.5403 6.5571 6.7980 6.8190 7.9783 8.2169 8.9722 9.1929 9.7398 9.7723 10.6415 10.8030 12.4789 12.5959 13.6328 13.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4247 ( 6938 PWs) bands (ev): -15.7018 -15.7018 -15.6066 -15.6066 -14.4510 -14.4510 -14.0710 -14.0710 -7.4974 -7.4974 -7.3275 -7.3275 -6.6099 -6.6099 -6.3820 -6.3820 -6.3673 -6.3673 -6.1761 -6.1761 -6.0745 -6.0745 -5.8458 -5.8458 -4.6632 -4.6632 -4.3967 -4.3967 -4.3911 -4.3911 -4.1966 -4.1966 -4.1117 -4.1117 -3.8728 -3.8728 -3.7582 -3.7582 -3.5475 -3.5475 -3.4275 -3.4275 -3.3839 -3.3839 -3.2079 -3.2079 -3.1907 -3.1907 -0.9583 -0.9583 -0.7848 -0.7848 2.1647 2.1647 2.5373 2.5373 2.6304 2.6304 2.7261 2.7261 3.0258 3.0258 3.0803 3.0803 3.5645 3.5645 3.7872 3.7872 3.8813 3.8813 4.0564 4.0564 4.2189 4.2189 5.5951 5.5951 6.0362 6.0362 6.3036 6.3036 6.4081 6.4081 6.5984 6.5984 7.8067 7.8067 9.0503 9.0503 9.4339 9.4339 10.2251 10.2251 12.9108 12.9108 13.3119 13.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7937 0.7937 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2357-0.0000 ( 6955 PWs) bands (ev): -15.7070 -15.7070 -15.6004 -15.6004 -14.4485 -14.4485 -14.0683 -14.0683 -7.4975 -7.4975 -7.3276 -7.3276 -6.6111 -6.6111 -6.3798 -6.3798 -6.3665 -6.3665 -6.1733 -6.1733 -6.0784 -6.0784 -5.8481 -5.8481 -4.6599 -4.6599 -4.3930 -4.3930 -4.3919 -4.3919 -4.1975 -4.1975 -4.1148 -4.1148 -3.8595 -3.8595 -3.7694 -3.7694 -3.5380 -3.5380 -3.4298 -3.4298 -3.3740 -3.3740 -3.2127 -3.2127 -3.1968 -3.1968 -1.0618 -1.0618 -0.7690 -0.7690 2.1427 2.1427 2.4921 2.4921 2.5573 2.5573 2.6822 2.6822 3.2665 3.2665 3.4422 3.4422 3.4806 3.4806 3.4933 3.4933 3.8370 3.8370 3.8708 3.8708 4.2821 4.2821 5.6728 5.6728 5.8525 5.8525 6.0162 6.0162 6.4409 6.4409 6.8214 6.8214 8.1923 8.1923 9.0586 9.0586 9.4967 9.4967 10.7079 10.7079 12.6531 12.6531 13.5426 13.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2357 0.2124 ( 6964 PWs) bands (ev): -15.7034 -15.7034 -15.6027 -15.6026 -14.4471 -14.4471 -14.0676 -14.0675 -7.4975 -7.4975 -7.3276 -7.3276 -6.6117 -6.6112 -6.3866 -6.3819 -6.3683 -6.3612 -6.1758 -6.1728 -6.0801 -6.0792 -5.8560 -5.8485 -4.6623 -4.6612 -4.3979 -4.3962 -4.3923 -4.3912 -4.1984 -4.1974 -4.1143 -4.1137 -3.8774 -3.8529 -3.7768 -3.7739 -3.5634 -3.5378 -3.4310 -3.4288 -3.3861 -3.3727 -3.2176 -3.2127 -3.2038 -3.2034 -1.0793 -1.0688 -0.8625 -0.8622 2.2010 2.2118 2.4816 2.5467 2.6081 2.6102 2.7844 2.7914 3.2512 3.2557 3.3197 3.3210 3.5227 3.5260 3.7649 3.7776 3.8934 3.9110 3.9217 3.9409 4.2739 4.2866 5.6222 5.6264 5.9343 5.9878 6.0684 6.0803 6.4339 6.4580 6.7415 6.7530 7.7934 7.9288 8.5022 8.5985 9.7025 9.7418 10.9018 10.9801 12.1163 12.1737 13.3350 13.3404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2357-0.4247 ( 6968 PWs) bands (ev): -15.6996 -15.6996 -15.6051 -15.6051 -14.4458 -14.4458 -14.0668 -14.0668 -7.4975 -7.4975 -7.3276 -7.3276 -6.6117 -6.6117 -6.3887 -6.3887 -6.3631 -6.3631 -6.1754 -6.1754 -6.0809 -6.0809 -5.8564 -5.8564 -4.6636 -4.6636 -4.4004 -4.4004 -4.3922 -4.3922 -4.1982 -4.1982 -4.1133 -4.1133 -3.8720 -3.8720 -3.7803 -3.7803 -3.5639 -3.5639 -3.4300 -3.4300 -3.3846 -3.3846 -3.2199 -3.2199 -3.2074 -3.2074 -1.0698 -1.0698 -0.9641 -0.9641 2.2376 2.2376 2.5383 2.5383 2.7748 2.7748 2.8680 2.8680 3.1224 3.1224 3.2474 3.2474 3.5545 3.5545 3.8949 3.8949 3.9851 3.9851 4.2331 4.2331 4.2716 4.2716 5.5743 5.5743 5.9860 5.9860 6.3044 6.3044 6.4174 6.4174 6.5146 6.5146 7.6135 7.6135 8.1544 8.1544 9.9981 9.9981 10.7641 10.7641 12.1584 12.1584 12.5996 12.5996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7838 0.7838 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4715 0.0000 ( 6924 PWs) bands (ev): -15.7045 -15.7045 -15.5990 -15.5990 -14.4433 -14.4433 -14.0641 -14.0641 -7.4976 -7.4976 -7.3277 -7.3277 -6.6117 -6.6117 -6.3831 -6.3831 -6.3660 -6.3660 -6.1697 -6.1697 -6.0839 -6.0839 -5.8630 -5.8630 -4.6620 -4.6620 -4.3992 -4.3992 -4.3930 -4.3930 -4.1984 -4.1984 -4.1051 -4.1051 -3.8552 -3.8552 -3.7996 -3.7996 -3.5587 -3.5587 -3.4308 -3.4308 -3.3838 -3.3838 -3.2223 -3.2223 -3.2122 -3.2122 -1.2110 -1.2110 -0.8840 -0.8840 2.1198 2.1198 2.5926 2.5926 2.6406 2.6406 2.8243 2.8243 3.3417 3.3417 3.4483 3.4483 3.4927 3.4927 3.5483 3.5483 3.8157 3.8157 4.1734 4.1734 4.5999 4.5999 5.6757 5.6757 5.9058 5.9058 6.2655 6.2655 6.4072 6.4072 6.5971 6.5971 8.0826 8.0826 8.5311 8.5311 9.2665 9.2665 10.2697 10.2697 13.0375 13.0375 13.4402 13.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4715 0.2124 ( 6958 PWs) bands (ev): -15.7011 -15.7010 -15.6012 -15.6011 -14.4420 -14.4420 -14.0633 -14.0633 -7.4975 -7.4975 -7.3277 -7.3277 -6.6129 -6.6124 -6.3917 -6.3854 -6.3676 -6.3587 -6.1742 -6.1700 -6.0863 -6.0853 -5.8682 -5.8620 -4.6636 -4.6626 -4.4035 -4.4006 -4.3928 -4.3927 -4.2000 -4.1981 -4.1114 -4.1068 -3.8761 -3.8480 -3.8039 -3.8021 -3.5870 -3.5518 -3.4316 -3.4288 -3.3989 -3.3736 -3.2352 -3.2286 -3.2131 -3.2130 -1.2153 -1.2025 -0.9867 -0.9836 2.1803 2.2075 2.4976 2.5490 2.6900 2.6927 3.0941 3.1031 3.2756 3.2945 3.3686 3.3686 3.5006 3.5044 3.8444 3.8566 3.8914 3.9026 4.1610 4.1728 4.6349 4.6537 5.6071 5.6117 5.9134 5.9316 6.2168 6.3171 6.3977 6.4168 6.4197 6.4582 7.7316 7.7351 8.0767 8.0903 9.8162 9.8324 10.8035 10.8362 12.1112 12.1456 12.5213 12.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.5871 0.0038 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4715-0.4247 ( 6968 PWs) bands (ev): -15.6975 -15.6975 -15.6035 -15.6035 -14.4407 -14.4407 -14.0625 -14.0625 -7.4976 -7.4976 -7.3277 -7.3277 -6.6135 -6.6135 -6.3937 -6.3937 -6.3604 -6.3604 -6.1746 -6.1746 -6.0876 -6.0876 -5.8672 -5.8672 -4.6641 -4.6641 -4.4047 -4.4047 -4.3930 -4.3930 -4.1997 -4.1997 -4.1133 -4.1133 -3.8701 -3.8701 -3.8053 -3.8053 -3.5820 -3.5820 -3.4296 -3.4296 -3.3872 -3.3872 -3.2407 -3.2407 -3.2137 -3.2137 -1.1692 -1.1692 -1.1159 -1.1159 2.2306 2.2306 2.4942 2.4942 2.8283 2.8283 3.1931 3.1931 3.2810 3.2810 3.3546 3.3546 3.5385 3.5385 3.9291 3.9291 4.1653 4.1653 4.2275 4.2275 4.7286 4.7286 5.5450 5.5450 5.9350 5.9350 6.0458 6.0458 6.2806 6.2806 6.3515 6.3515 7.5212 7.5212 8.0050 8.0050 10.1902 10.1902 11.3372 11.3372 11.4615 11.4615 11.9707 11.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9542 0.9542 0.1016 0.1016 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 = 0.2000-0.0000-0.0000 ( 6966 PWs) bands (ev): -15.6992 -15.6990 -15.6121 -15.6119 -14.4188 -14.4186 -14.1107 -14.1105 -7.2484 -7.2482 -7.0848 -7.0843 -6.5410 -6.5409 -6.3294 -6.3293 -6.3072 -6.3060 -6.1778 -6.1773 -6.0284 -6.0275 -5.8416 -5.8386 -4.5852 -4.5851 -4.4890 -4.4887 -4.3224 -4.3156 -4.2971 -4.2895 -4.0981 -4.0979 -3.8887 -3.8883 -3.7210 -3.7196 -3.6307 -3.6261 -3.5873 -3.5871 -3.5526 -3.5526 -3.4497 -3.4426 -3.3026 -3.2955 -0.7596 -0.7582 -0.4883 -0.4830 1.7748 1.8676 1.9389 1.9492 2.3672 2.3817 2.6398 2.6789 3.0225 3.0242 3.3074 3.3226 3.3285 3.3323 3.4591 3.5539 3.6801 3.6866 3.7863 3.8444 3.9551 4.0394 4.2202 4.2218 4.6100 4.7566 5.4601 5.4612 8.0498 8.1362 8.9848 9.0236 9.3183 9.5770 9.7423 9.8052 10.5233 10.7369 11.6229 11.6789 11.7275 11.9716 12.5173 12.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2124 ( 6970 PWs) bands (ev): -15.6960 -15.6958 -15.6138 -15.6136 -14.4176 -14.4173 -14.1099 -14.1097 -7.2485 -7.2483 -7.0849 -7.0844 -6.5410 -6.5405 -6.3321 -6.3297 -6.3101 -6.3055 -6.1776 -6.1770 -6.0296 -6.0288 -5.8499 -5.8417 -4.5882 -4.5869 -4.4890 -4.4889 -4.3262 -4.3203 -4.2970 -4.2901 -4.0946 -4.0914 -3.8953 -3.8846 -3.7371 -3.7325 -3.6325 -3.6256 -3.6003 -3.5876 -3.5724 -3.5536 -3.4500 -3.4437 -3.3062 -3.2991 -0.7989 -0.7971 -0.5881 -0.5834 1.8221 1.8436 2.0262 2.0724 2.3429 2.4161 2.6835 2.7020 3.0817 3.0918 3.2075 3.2531 3.3788 3.4195 3.5442 3.6081 3.7220 3.7387 3.7875 3.8333 3.9695 3.9774 4.5278 4.5663 4.7073 4.8290 5.4552 5.4565 7.8663 8.1002 8.8963 9.0169 9.2936 9.3217 9.4423 9.6113 10.3187 10.4281 11.0154 11.2648 11.8418 11.9654 12.7570 12.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4247 ( 6986 PWs) bands (ev): -15.6927 -15.6924 -15.6157 -15.6155 -14.4164 -14.4161 -14.1091 -14.1088 -7.2486 -7.2484 -7.0849 -7.0844 -6.5408 -6.5405 -6.3346 -6.3305 -6.3113 -6.3067 -6.1774 -6.1767 -6.0306 -6.0305 -5.8525 -5.8504 -4.5903 -4.5900 -4.4890 -4.4890 -4.3298 -4.3252 -4.2969 -4.2906 -4.0889 -4.0867 -3.8923 -3.8903 -3.7507 -3.7481 -3.6331 -3.6237 -3.6090 -3.6057 -3.5700 -3.5671 -3.4505 -3.4450 -3.3094 -3.3026 -0.8300 -0.8286 -0.6849 -0.6773 1.8025 1.8102 2.1408 2.2338 2.4614 2.4980 2.6381 2.6638 3.0676 3.0750 3.0981 3.1711 3.3760 3.4906 3.5923 3.6120 3.7619 3.7895 3.8320 3.8410 4.2391 4.2541 4.7520 4.7651 4.8031 4.8493 5.4491 5.4508 7.9761 7.9932 8.4599 8.4983 9.2522 9.2681 9.3893 9.5922 10.1105 10.1265 10.7745 10.7760 12.1619 12.1915 12.6983 12.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2357-0.0000 ( 6968 PWs) bands (ev): -15.6968 -15.6966 -15.6106 -15.6104 -14.4138 -14.4136 -14.1064 -14.1062 -7.2486 -7.2484 -7.0851 -7.0846 -6.5418 -6.5416 -6.3308 -6.3295 -6.3088 -6.3076 -6.1750 -6.1742 -6.0347 -6.0332 -5.8552 -5.8521 -4.5872 -4.5870 -4.4891 -4.4888 -4.3286 -4.3215 -4.2975 -4.2902 -4.0908 -4.0908 -3.8846 -3.8832 -3.7489 -3.7485 -3.6432 -3.6411 -3.5929 -3.5883 -3.5542 -3.5512 -3.4736 -3.4659 -3.3094 -3.3033 -0.9186 -0.9176 -0.6293 -0.6283 1.6703 1.7400 1.9909 2.0009 2.5236 2.5294 2.5941 2.6148 3.2066 3.2067 3.3350 3.3366 3.5041 3.5086 3.6264 3.6421 3.7314 3.7401 3.9017 3.9113 4.0563 4.1692 4.2782 4.2792 4.9082 5.0289 5.4598 5.4609 8.1044 8.1900 8.7731 8.7792 9.2739 9.3063 9.4869 9.6478 10.0212 10.1115 11.1781 11.1965 11.9194 12.0629 12.6422 12.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2357 0.2124 ( 6973 PWs) bands (ev): -15.6938 -15.6936 -15.6123 -15.6120 -14.4126 -14.4123 -14.1056 -14.1053 -7.2487 -7.2484 -7.0852 -7.0846 -6.5423 -6.5417 -6.3346 -6.3305 -6.3119 -6.3052 -6.1765 -6.1746 -6.0360 -6.0350 -5.8612 -5.8539 -4.5893 -4.5882 -4.4893 -4.4889 -4.3313 -4.3247 -4.2973 -4.2909 -4.0910 -4.0897 -3.8948 -3.8786 -3.7618 -3.7568 -3.6594 -3.6328 -3.6021 -3.5887 -3.5644 -3.5575 -3.4733 -3.4651 -3.3129 -3.3064 -0.9416 -0.9305 -0.7362 -0.7323 1.6929 1.7198 1.9683 2.0175 2.5307 2.6077 2.7823 2.7997 3.2137 3.2336 3.2970 3.3297 3.4488 3.4781 3.7095 3.7320 3.7814 3.7908 3.9181 3.9474 4.1448 4.1545 4.5449 4.5898 4.9618 5.0742 5.4545 5.4559 7.6360 7.8080 8.4345 8.5257 9.1026 9.2044 9.4412 9.6799 10.2453 10.2991 11.2221 11.3820 11.5374 11.7280 12.5170 12.5525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2357-0.4247 ( 6982 PWs) bands (ev): -15.6906 -15.6903 -15.6141 -15.6138 -14.4113 -14.4111 -14.1048 -14.1045 -7.2488 -7.2485 -7.0852 -7.0846 -6.5425 -6.5420 -6.3369 -6.3335 -6.3104 -6.3066 -6.1771 -6.1761 -6.0372 -6.0369 -5.8627 -5.8603 -4.5905 -4.5904 -4.4895 -4.4890 -4.3336 -4.3283 -4.2971 -4.2915 -4.0904 -4.0895 -3.8901 -3.8891 -3.7718 -3.7687 -3.6561 -3.6488 -3.5987 -3.5973 -3.5723 -3.5658 -3.4727 -3.4645 -3.3159 -3.3096 -0.9344 -0.9313 -0.8523 -0.8473 1.6708 1.6828 1.9701 2.0398 2.7750 2.7860 2.8316 2.8437 3.1364 3.1815 3.2211 3.2610 3.5506 3.6095 3.6145 3.6524 3.7814 3.8102 4.1805 4.1849 4.2811 4.2862 4.7400 4.7775 5.0132 5.1133 5.4481 5.4502 7.4519 7.4713 7.8571 7.8821 9.2652 9.3706 9.5610 9.5853 10.2760 10.3188 11.2130 11.2248 11.6040 11.6503 11.9097 11.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4715 0.0000 ( 6928 PWs) bands (ev): -15.6945 -15.6943 -15.6091 -15.6089 -14.4088 -14.4086 -14.1021 -14.1019 -7.2488 -7.2485 -7.0853 -7.0847 -6.5427 -6.5422 -6.3322 -6.3295 -6.3116 -6.3080 -6.1722 -6.1708 -6.0410 -6.0391 -5.8691 -5.8660 -4.5894 -4.5889 -4.4893 -4.4885 -4.3350 -4.3276 -4.2977 -4.2907 -4.0815 -4.0814 -3.8800 -3.8773 -3.7799 -3.7779 -3.6567 -3.6556 -3.5970 -3.5898 -3.5593 -3.5531 -3.4962 -3.4870 -3.3153 -3.3098 -1.0669 -1.0653 -0.7416 -0.7407 1.5800 1.6447 1.9932 1.9981 2.5814 2.6046 2.7400 2.7490 3.3070 3.3123 3.3466 3.3650 3.5239 3.5375 3.5677 3.5889 3.7750 3.7842 4.0546 4.0903 4.2042 4.2950 4.6553 4.6676 5.1937 5.3081 5.4526 5.4532 8.2692 8.3370 8.4293 8.4513 9.0406 9.0591 9.0901 9.1777 9.6767 9.8718 10.9321 11.0164 12.2280 12.2348 12.7309 12.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4715 0.2124 ( 6970 PWs) bands (ev): -15.6916 -15.6913 -15.6107 -15.6105 -14.4076 -14.4073 -14.1013 -14.1010 -7.2489 -7.2485 -7.0854 -7.0847 -6.5435 -6.5429 -6.3368 -6.3313 -6.3135 -6.3048 -6.1754 -6.1722 -6.0431 -6.0408 -5.8729 -5.8665 -4.5905 -4.5896 -4.4896 -4.4887 -4.3366 -4.3294 -4.2976 -4.2915 -4.0889 -4.0823 -3.8932 -3.8733 -3.7895 -3.7829 -3.6828 -3.6391 -3.6046 -3.5878 -3.5738 -3.5526 -3.4957 -3.4858 -3.3186 -3.3128 -1.0752 -1.0624 -0.8516 -0.8490 1.5967 1.6265 1.8880 1.9268 2.6832 2.7125 3.0273 3.0522 3.2614 3.2838 3.3297 3.3529 3.5680 3.5811 3.6456 3.6684 3.8447 3.8896 3.9678 3.9892 4.5183 4.5673 4.6968 4.7153 5.2294 5.3384 5.4458 5.4468 7.4045 7.4766 7.8653 7.8922 9.2610 9.3602 9.4709 9.5241 10.1852 10.2039 11.1975 11.2943 11.5133 11.5471 11.8128 11.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4715-0.4247 ( 6992 PWs) bands (ev): -15.6885 -15.6883 -15.6125 -15.6122 -14.4063 -14.4060 -14.1005 -14.1002 -7.2490 -7.2486 -7.0854 -7.0848 -6.5442 -6.5435 -6.3389 -6.3364 -6.3095 -6.3066 -6.1769 -6.1756 -6.0441 -6.0434 -5.8732 -5.8704 -4.5910 -4.5908 -4.4900 -4.4890 -4.3378 -4.3317 -4.2974 -4.2924 -4.0901 -4.0898 -3.8880 -3.8877 -3.7954 -3.7926 -3.6755 -3.6695 -3.5912 -3.5884 -3.5789 -3.5664 -3.4944 -3.4840 -3.3216 -3.3156 -1.0290 -1.0243 -0.9958 -0.9931 1.5700 1.5825 1.8457 1.9043 2.8735 2.8839 3.1597 3.1639 3.2633 3.3007 3.3432 3.3583 3.6147 3.6484 3.6582 3.7548 3.7631 3.7687 4.2745 4.2748 4.6882 4.6944 4.7893 4.7980 5.2702 5.3703 5.4341 5.4369 6.8825 6.8997 7.3623 7.3891 9.3201 9.4772 9.7046 9.7407 10.5466 10.5734 10.8682 10.9212 11.1823 11.2551 11.8567 11.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7006 PWs) bands (ev): -15.6722 -15.6718 -15.6389 -15.6386 -14.3262 -14.3258 -14.2086 -14.2082 -6.7039 -6.7035 -6.5426 -6.5412 -6.4475 -6.4474 -6.2538 -6.2523 -6.2343 -6.2341 -6.1931 -6.1919 -5.9372 -5.9356 -5.8721 -5.8685 -4.5881 -4.5880 -4.3974 -4.3954 -4.3441 -4.3441 -4.2206 -4.2176 -4.1076 -4.0943 -4.0429 -4.0427 -4.0266 -4.0202 -3.9624 -3.9616 -3.9424 -3.9386 -3.6997 -3.6888 -3.6579 -3.6556 -3.5780 -3.5740 -0.2883 -0.2852 -0.0521 -0.0309 0.6481 0.6491 0.7819 0.8379 2.5311 2.5374 2.5827 2.6192 2.8733 2.9142 2.9569 3.0793 3.4034 3.4226 3.4404 3.4659 3.6686 3.6914 3.7405 3.7504 4.1246 4.1444 4.1530 4.2020 4.3496 4.3744 4.9387 4.9389 8.9339 9.0158 9.7970 9.8504 10.1198 10.1862 10.9001 11.0011 11.1413 11.3263 11.8370 12.1450 12.4824 12.7116 13.5113 13.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2124 ( 6992 PWs) bands (ev): -15.6705 -15.6701 -15.6391 -15.6387 -14.3251 -14.3247 -14.2077 -14.2073 -6.7042 -6.7037 -6.5431 -6.5416 -6.4478 -6.4471 -6.2564 -6.2504 -6.2415 -6.2305 -6.1940 -6.1907 -5.9400 -5.9377 -5.8775 -5.8715 -4.5878 -4.5877 -4.3977 -4.3957 -4.3476 -4.3454 -4.2212 -4.2193 -4.1135 -4.1053 -4.0435 -4.0405 -4.0245 -4.0086 -3.9648 -3.9635 -3.9446 -3.9379 -3.7013 -3.6925 -3.6694 -3.6611 -3.5934 -3.5804 -0.3793 -0.3769 -0.2349 -0.2291 0.7598 0.7764 0.8251 0.8712 2.4619 2.5430 2.6265 2.6685 3.0007 3.0270 3.0642 3.0994 3.3459 3.3759 3.4370 3.4693 3.7517 3.7859 3.8280 3.8388 4.2452 4.2523 4.3293 4.3658 4.3932 4.4032 4.9338 4.9346 8.7811 9.0193 9.7318 9.7623 10.0672 10.2568 10.5751 10.7288 10.8944 11.2043 11.5427 11.7943 12.0816 12.2452 13.0698 13.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4247 ( 6984 PWs) bands (ev): -15.6688 -15.6683 -15.6393 -15.6389 -14.3240 -14.3236 -14.2067 -14.2063 -6.7046 -6.7040 -6.5437 -6.5421 -6.4479 -6.4470 -6.2580 -6.2503 -6.2427 -6.2321 -6.1929 -6.1912 -5.9413 -5.9413 -5.8796 -5.8779 -4.5876 -4.5873 -4.3981 -4.3960 -4.3497 -4.3480 -4.2214 -4.2213 -4.1180 -4.1167 -4.0428 -4.0415 -4.0111 -4.0072 -3.9669 -3.9649 -3.9430 -3.9412 -3.7026 -3.6983 -3.6741 -3.6717 -3.5990 -3.5976 -0.4523 -0.4405 -0.3890 -0.3715 0.7948 0.7949 0.8910 0.9049 2.5568 2.5631 2.6410 2.6546 3.1677 3.1799 3.1936 3.2242 3.2418 3.2717 3.3815 3.4202 3.7880 3.8265 3.8604 3.8868 4.3854 4.4158 4.4602 4.4665 4.5501 4.5625 4.9209 4.9238 8.8933 8.9125 9.5202 9.5819 10.0564 10.1203 10.4817 10.5576 10.7992 10.8572 11.1478 11.2288 12.0157 12.1359 12.5629 12.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2357-0.0000 ( 6979 PWs) bands (ev): -15.6701 -15.6698 -15.6372 -15.6369 -14.3215 -14.3211 -14.2041 -14.2037 -6.7048 -6.7041 -6.5437 -6.5422 -6.4487 -6.4483 -6.2568 -6.2513 -6.2375 -6.2310 -6.1913 -6.1895 -5.9457 -5.9433 -5.8831 -5.8792 -4.5882 -4.5877 -4.3987 -4.3965 -4.3462 -4.3453 -4.2238 -4.2217 -4.1087 -4.0950 -4.0456 -4.0441 -4.0205 -4.0173 -3.9646 -3.9642 -3.9387 -3.9336 -3.7072 -3.6999 -3.6805 -3.6794 -3.5964 -3.5934 -0.4481 -0.4399 -0.1685 -0.1640 0.4683 0.4967 0.7345 0.7497 2.4781 2.4828 2.5471 2.5620 3.1676 3.2048 3.2429 3.3118 3.5492 3.5499 3.5624 3.5652 3.6676 3.6744 3.8415 3.8436 4.2854 4.2868 4.3369 4.3636 4.5666 4.6278 4.9431 4.9444 8.9759 9.0641 9.7731 9.8005 10.0870 10.1544 10.4771 10.5301 11.0164 11.1110 11.4381 11.6421 11.7467 11.9759 12.9734 13.0254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2357 0.2124 ( 6971 PWs) bands (ev): -15.6685 -15.6681 -15.6374 -15.6370 -14.3204 -14.3200 -14.2032 -14.2028 -6.7052 -6.7043 -6.5442 -6.5424 -6.4491 -6.4483 -6.2569 -6.2504 -6.2428 -6.2312 -6.1925 -6.1899 -5.9483 -5.9453 -5.8872 -5.8814 -4.5880 -4.5876 -4.3990 -4.3962 -4.3480 -4.3468 -4.2250 -4.2223 -4.1128 -4.1039 -4.0478 -4.0428 -4.0221 -4.0096 -3.9657 -3.9648 -3.9424 -3.9364 -3.7098 -3.7023 -3.6904 -3.6822 -3.6094 -3.5981 -0.5069 -0.4919 -0.3322 -0.3248 0.5089 0.5279 0.7211 0.7393 2.5563 2.6259 2.7699 2.7833 3.1405 3.1499 3.2369 3.2659 3.4322 3.4450 3.5476 3.5552 3.9099 3.9298 4.0653 4.0760 4.3146 4.3226 4.4180 4.4298 4.5910 4.6521 4.9369 4.9396 8.5365 8.7048 9.3034 9.3518 9.8646 10.0146 10.2688 10.3713 11.0187 11.0915 11.6172 11.7850 12.0589 12.1583 12.9082 13.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2357-0.4247 ( 6986 PWs) bands (ev): -15.6669 -15.6664 -15.6376 -15.6372 -14.3193 -14.3189 -14.2022 -14.2018 -6.7055 -6.7046 -6.5447 -6.5427 -6.4494 -6.4483 -6.2570 -6.2514 -6.2431 -6.2351 -6.1933 -6.1906 -5.9494 -5.9487 -5.8886 -5.8863 -4.5878 -4.5875 -4.3992 -4.3961 -4.3492 -4.3489 -4.2248 -4.2244 -4.1157 -4.1136 -4.0479 -4.0453 -4.0163 -4.0079 -3.9667 -3.9657 -3.9434 -3.9421 -3.7115 -3.7067 -3.6920 -3.6917 -3.6138 -3.6122 -0.5237 -0.5066 -0.4974 -0.4881 0.5549 0.5552 0.6733 0.6873 2.8324 2.8339 2.8627 2.8704 3.2057 3.2331 3.2470 3.2768 3.3565 3.3982 3.4130 3.4357 4.0799 4.0824 4.2034 4.2193 4.4286 4.4301 4.5466 4.5498 4.6227 4.6776 4.9228 4.9282 8.4093 8.4094 8.7488 8.7915 9.6697 9.7727 10.0307 10.0690 11.3550 11.3749 11.5943 11.6415 12.5615 12.5965 12.6280 12.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4715 0.0000 ( 6966 PWs) bands (ev): -15.6680 -15.6677 -15.6354 -15.6351 -14.3167 -14.3163 -14.1996 -14.1992 -6.7057 -6.7048 -6.5448 -6.5432 -6.4501 -6.4493 -6.2588 -6.2497 -6.2404 -6.2285 -6.1902 -6.1870 -5.9541 -5.9512 -5.8948 -5.8905 -4.5883 -4.5873 -4.4000 -4.3975 -4.3483 -4.3467 -4.2268 -4.2257 -4.1089 -4.0954 -4.0514 -4.0478 -4.0134 -4.0113 -3.9667 -3.9656 -3.9345 -3.9265 -3.7148 -3.7126 -3.7061 -3.7054 -3.6135 -3.6120 -0.5948 -0.5822 -0.2695 -0.2660 0.3260 0.3623 0.6697 0.6707 2.5159 2.5315 2.5910 2.6081 3.2947 3.3422 3.3444 3.3818 3.5690 3.5730 3.5780 3.5829 3.7857 3.8140 3.9252 3.9301 4.3209 4.3218 4.7769 4.7974 4.9245 4.9278 4.9336 4.9940 9.1433 9.2182 9.5429 9.5938 10.0198 10.0543 10.3330 10.3859 10.4600 10.7355 11.0506 11.2376 11.5537 11.5795 11.9943 12.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4715 0.2124 ( 6970 PWs) bands (ev): -15.6665 -15.6662 -15.6356 -15.6353 -14.3156 -14.3152 -14.1987 -14.1983 -6.7061 -6.7050 -6.5453 -6.5433 -6.4505 -6.4495 -6.2570 -6.2500 -6.2446 -6.2313 -6.1923 -6.1890 -5.9565 -5.9527 -5.8974 -5.8918 -4.5882 -4.5875 -4.4002 -4.3968 -4.3494 -4.3474 -4.2289 -4.2249 -4.1101 -4.1034 -4.0536 -4.0470 -4.0171 -4.0105 -3.9680 -3.9652 -3.9393 -3.9345 -3.7244 -3.7103 -3.7087 -3.7066 -3.6238 -3.6148 -0.6218 -0.6072 -0.4159 -0.4131 0.3543 0.3773 0.5825 0.5879 2.7131 2.7411 2.8526 2.8798 3.2833 3.2866 3.3247 3.3456 3.5028 3.5246 3.5454 3.5541 3.9779 3.9987 4.1712 4.1945 4.3632 4.3648 4.7959 4.8123 4.9129 4.9267 4.9455 5.0131 8.3910 8.4675 8.7744 8.8239 9.6799 9.8075 10.0362 10.0570 11.1050 11.1968 11.3165 11.4266 12.3835 12.4668 12.5303 12.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4715-0.4247 ( 6972 PWs) bands (ev): -15.6650 -15.6645 -15.6359 -15.6355 -14.3145 -14.3141 -14.1977 -14.1973 -6.7064 -6.7052 -6.5457 -6.5434 -6.4510 -6.4497 -6.2544 -6.2526 -6.2427 -6.2388 -6.1943 -6.1909 -5.9573 -5.9559 -5.8981 -5.8950 -4.5880 -4.5876 -4.4003 -4.3961 -4.3506 -4.3482 -4.2280 -4.2272 -4.1125 -4.1099 -4.0539 -4.0485 -4.0200 -4.0098 -3.9699 -3.9643 -3.9443 -3.9425 -3.7238 -3.7210 -3.7081 -3.7080 -3.6272 -3.6248 -0.6093 -0.5962 -0.5766 -0.5657 0.3651 0.3652 0.5070 0.5215 2.9994 3.0112 3.1562 3.1627 3.2692 3.3151 3.3193 3.3466 3.3758 3.3982 3.4180 3.4573 4.1532 4.1616 4.4136 4.4182 4.4772 4.4829 4.8159 4.8179 4.8855 4.9156 4.9680 5.0360 7.9224 7.9360 8.3007 8.3444 9.2607 9.3560 9.6156 9.6575 11.5610 11.6076 11.9742 12.0347 12.7051 12.8757 13.0315 13.2472 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3219 ev ! total energy = -660.71913701 Ry Harris-Foulkes estimate = -660.71913702 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -226.40088721 Ry hartree contribution = 170.53211584 Ry xc contribution = -167.15416754 Ry ewald contribution = -437.69612512 Ry smearing contrib. (-TS) = -0.00007298 Ry convergence has been achieved in 24 iterations Writing output data file TlF.save init_run : 7.01s CPU 3.70s WALL ( 1 calls) electrons : 392.68s CPU 213.40s WALL ( 1 calls) Called by init_run: wfcinit : 5.85s CPU 3.05s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 328.53s CPU 178.77s WALL ( 24 calls) sum_band : 56.67s CPU 30.27s WALL ( 24 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 25 calls) v_h : 0.02s CPU 0.01s WALL ( 25 calls) v_xc : 0.25s CPU 0.13s WALL ( 25 calls) newd : 6.94s CPU 4.06s WALL ( 25 calls) mix_rho : 0.28s CPU 0.14s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.10s CPU 0.59s WALL ( 1323 calls) cegterg : 315.71s CPU 172.17s WALL ( 648 calls) Called by sum_band: sum_band:bec : 11.04s CPU 5.60s WALL ( 648 calls) addusdens : 2.46s CPU 1.66s WALL ( 24 calls) Called by *egterg: h_psi : 188.04s CPU 100.64s WALL ( 2248 calls) s_psi : 21.86s CPU 11.33s WALL ( 2248 calls) g_psi : 0.34s CPU 0.20s WALL ( 1573 calls) cdiaghg : 67.38s CPU 39.39s WALL ( 2221 calls) cegterg:over : 13.92s CPU 7.48s WALL ( 1573 calls) cegterg:upda : 9.94s CPU 5.41s WALL ( 1573 calls) cegterg:last : 4.43s CPU 2.66s WALL ( 648 calls) cdiaghg:chol : 3.90s CPU 2.25s WALL ( 2221 calls) cdiaghg:inve : 2.72s CPU 1.59s WALL ( 2221 calls) cdiaghg:para : 4.29s CPU 2.66s WALL ( 4442 calls) Called by h_psi: h_psi:vloc : 149.39s CPU 80.58s WALL ( 2248 calls) h_psi:vnl : 38.07s CPU 19.76s WALL ( 2248 calls) add_vuspsi : 22.23s CPU 11.44s WALL ( 2248 calls) General routines calbec : 22.73s CPU 11.85s WALL ( 2896 calls) fft : 0.64s CPU 0.33s WALL ( 759 calls) ffts : 0.10s CPU 0.07s WALL ( 196 calls) fftw : 169.17s CPU 91.49s WALL ( 702428 calls) interpolate : 0.26s CPU 0.14s WALL ( 196 calls) Parallel routines fft_scatter : 84.60s CPU 45.60s WALL ( 703383 calls) PWSCF : 6m44.22s CPU 3m43.15s WALL This run was terminated on: 4: 3:32 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=