Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:25:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 32 8 2922 1956 273 Max 43 33 9 2929 1981 283 Sum 3053 2351 637 210623 141743 20149 bravais-lattice index = 14 lattice parameter (alat) = 12.7884 a.u. unit-cell volume = 3154.7130 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.788432 celldm(2)= 1.000000 celldm(3)= 1.698154 celldm(4)= 0.261937 celldm(5)= 0.261937 celldm(6)= 0.348814 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.348814 0.937192 0.000000 ) a(3) = ( 0.444809 0.309065 1.609457 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.372190 -0.204900 ) b(2) = ( 0.000000 1.067017 -0.204900 ) b(3) = ( 0.000000 0.000000 0.621328 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sn 14.00 118.71000 Sn( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2071092), wk = 0.0740741 k( 3) = ( 0.0000000 0.3556724 -0.0683000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3556724 0.1388092), wk = 0.0740741 k( 5) = ( 0.0000000 0.3556724 -0.2754092), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1240635 -0.0683000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1240635 0.1388092), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1240635 -0.2754092), wk = 0.0740741 k( 9) = ( 0.3333333 0.2316089 -0.1366000), wk = 0.0740741 k( 10) = ( 0.3333333 0.2316089 0.0705092), wk = 0.0740741 k( 11) = ( 0.3333333 0.2316089 -0.3437092), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4797359 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4797359 0.2071092), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4797359 -0.2071092), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 210623 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 141743 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 516, 202) NL pseudopotentials 2.41 Mb ( 258, 612) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2923) G-vector shells 0.02 Mb ( 2863) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.36 Mb ( 516, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.77 Mb ( 612, 2, 202) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 167.98737, renormalised to 168.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 83.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.4 secs total energy = -1326.94789302 Ry Harris-Foulkes estimate = -1327.69092962 Ry estimated scf accuracy < 1.06268707 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 4.3 total cpu time spent up to now is 79.6 secs total energy = -1327.15352051 Ry Harris-Foulkes estimate = -1327.58582803 Ry estimated scf accuracy < 0.85950263 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 5.0 total cpu time spent up to now is 110.5 secs total energy = -1321.28397237 Ry Harris-Foulkes estimate = -1328.91150851 Ry estimated scf accuracy < 2343.63816841 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 4.0 total cpu time spent up to now is 138.7 secs total energy = -1327.34351399 Ry Harris-Foulkes estimate = -1327.35073699 Ry estimated scf accuracy < 0.11975549 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 4.0 total cpu time spent up to now is 165.9 secs total energy = -1327.00755748 Ry Harris-Foulkes estimate = -1327.59457974 Ry estimated scf accuracy < 45.75227325 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 3.1 total cpu time spent up to now is 191.5 secs total energy = -1327.36556814 Ry Harris-Foulkes estimate = -1327.36759721 Ry estimated scf accuracy < 0.03621513 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.5 total cpu time spent up to now is 209.9 secs total energy = -1327.36639241 Ry Harris-Foulkes estimate = -1327.36694197 Ry estimated scf accuracy < 0.01985523 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.7 total cpu time spent up to now is 231.3 secs total energy = -1327.36341060 Ry Harris-Foulkes estimate = -1327.37055131 Ry estimated scf accuracy < 0.37755793 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 251.2 secs total energy = -1327.36691175 Ry Harris-Foulkes estimate = -1327.36699359 Ry estimated scf accuracy < 0.01365896 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-06, avg # of iterations = 3.4 total cpu time spent up to now is 271.5 secs total energy = -1327.36684028 Ry Harris-Foulkes estimate = -1327.36701617 Ry estimated scf accuracy < 0.01731489 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-06, avg # of iterations = 1.4 total cpu time spent up to now is 289.3 secs total energy = -1327.36690347 Ry Harris-Foulkes estimate = -1327.36693374 Ry estimated scf accuracy < 0.00897064 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 1.5 total cpu time spent up to now is 308.1 secs total energy = -1327.36645094 Ry Harris-Foulkes estimate = -1327.36691269 Ry estimated scf accuracy < 0.00685483 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 3.1 total cpu time spent up to now is 330.8 secs total energy = -1327.36568535 Ry Harris-Foulkes estimate = -1327.36800678 Ry estimated scf accuracy < 0.10786674 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 2.6 total cpu time spent up to now is 351.5 secs total energy = -1327.36670878 Ry Harris-Foulkes estimate = -1327.36690312 Ry estimated scf accuracy < 0.00236215 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.0 total cpu time spent up to now is 373.8 secs total energy = -1327.36533074 Ry Harris-Foulkes estimate = -1327.36833730 Ry estimated scf accuracy < 0.14778716 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.0 total cpu time spent up to now is 396.4 secs total energy = -1327.36673760 Ry Harris-Foulkes estimate = -1327.36694508 Ry estimated scf accuracy < 0.00838801 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 415.5 secs total energy = -1327.36684054 Ry Harris-Foulkes estimate = -1327.36684615 Ry estimated scf accuracy < 0.00014088 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 434.1 secs total energy = -1327.36684361 Ry Harris-Foulkes estimate = -1327.36684379 Ry estimated scf accuracy < 0.00000098 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 460.1 secs total energy = -1327.36684238 Ry Harris-Foulkes estimate = -1327.36684564 Ry estimated scf accuracy < 0.00015976 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 483.4 secs total energy = -1327.36684366 Ry Harris-Foulkes estimate = -1327.36684439 Ry estimated scf accuracy < 0.00003399 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 2.4 total cpu time spent up to now is 504.6 secs total energy = -1327.36684400 Ry Harris-Foulkes estimate = -1327.36684405 Ry estimated scf accuracy < 0.00000028 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 526.7 secs total energy = -1327.36684399 Ry Harris-Foulkes estimate = -1327.36684404 Ry estimated scf accuracy < 0.00000095 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 546.7 secs total energy = -1327.36684401 Ry Harris-Foulkes estimate = -1327.36684403 Ry estimated scf accuracy < 0.00000074 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 566.7 secs total energy = -1327.36684401 Ry Harris-Foulkes estimate = -1327.36684403 Ry estimated scf accuracy < 0.00000048 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 587.0 secs total energy = -1327.36684396 Ry Harris-Foulkes estimate = -1327.36684406 Ry estimated scf accuracy < 0.00000429 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 610.7 secs total energy = -1327.36684366 Ry Harris-Foulkes estimate = -1327.36684436 Ry estimated scf accuracy < 0.00003381 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 634.1 secs total energy = -1327.36684382 Ry Harris-Foulkes estimate = -1327.36684422 Ry estimated scf accuracy < 0.00001902 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 656.6 secs total energy = -1327.36684402 Ry Harris-Foulkes estimate = -1327.36684402 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 679.8 secs total energy = -1327.36684399 Ry Harris-Foulkes estimate = -1327.36684405 Ry estimated scf accuracy < 0.00000286 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 702.9 secs total energy = -1327.36684401 Ry Harris-Foulkes estimate = -1327.36684403 Ry estimated scf accuracy < 0.00000056 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 723.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17697 PWs) bands (ev): -15.5151 -15.5151 -15.5105 -15.5105 -15.5084 -15.5084 -15.5053 -15.5053 -15.4853 -15.4853 -15.4819 -15.4819 -15.4798 -15.4798 -15.4787 -15.4787 -14.5066 -14.5066 -14.5034 -14.5034 -14.4968 -14.4968 -14.4946 -14.4946 -14.4811 -14.4811 -14.4717 -14.4717 -14.4626 -14.4626 -14.4586 -14.4586 -14.4413 -14.4413 -14.4402 -14.4402 -14.4220 -14.4220 -14.4193 -14.4193 -7.1436 -7.1436 -6.7251 -6.7251 -5.9499 -5.9499 -5.7098 -5.7098 -5.6086 -5.6086 -5.4327 -5.4327 -5.4051 -5.4051 -5.3158 -5.3158 -5.0975 -5.0975 -4.9550 -4.9550 -4.8861 -4.8861 -4.8841 -4.8841 -4.8724 -4.8724 -4.8464 -4.8464 -4.8389 -4.8389 -4.7811 -4.7811 -4.6887 -4.6887 -4.5793 -4.5793 -2.7382 -2.7382 -2.7368 -2.7368 -2.7166 -2.7166 -2.7134 -2.7134 -2.7032 -2.7032 -2.7017 -2.7017 -2.6983 -2.6983 -2.6905 -2.6905 -2.6819 -2.6819 -2.6621 -2.6621 -2.6571 -2.6571 -2.6195 -2.6195 -1.3840 -1.3840 -0.6546 -0.6546 0.1042 0.1042 0.3182 0.3182 1.1727 1.1727 1.4030 1.4030 1.7547 1.7547 2.2555 2.2555 2.2763 2.2763 2.4048 2.4048 2.4218 2.4218 2.6762 2.6762 3.1390 3.1390 3.1732 3.1732 3.2224 3.2224 3.3241 3.3241 3.7564 3.7564 3.7692 3.7692 4.5721 4.5721 4.6006 4.6006 4.7784 4.7784 4.8847 4.8847 4.9334 4.9334 5.0716 5.0716 5.1887 5.1887 5.2130 5.2130 5.2788 5.2788 5.3761 5.3761 5.4800 5.4800 5.5479 5.5479 5.8144 5.8144 5.8474 5.8474 5.9275 5.9275 6.2541 6.2541 7.8189 7.8189 7.9715 7.9715 8.9158 8.9158 9.0038 9.0038 9.3447 9.3447 9.3714 9.3714 9.9548 9.9548 10.0178 10.0178 10.3110 10.3110 10.5381 10.5381 10.7645 10.7645 10.7842 10.7842 10.9396 10.9396 11.1485 11.1485 11.2795 11.2795 11.5242 11.5242 11.6931 11.6931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2071 ( 17694 PWs) bands (ev): -15.5143 -15.5143 -15.5123 -15.5123 -15.5070 -15.5070 -15.5057 -15.5057 -15.4846 -15.4846 -15.4830 -15.4830 -15.4793 -15.4793 -15.4788 -15.4788 -14.5057 -14.5057 -14.5041 -14.5041 -14.4966 -14.4966 -14.4956 -14.4956 -14.4786 -14.4786 -14.4741 -14.4741 -14.4613 -14.4613 -14.4594 -14.4594 -14.4410 -14.4410 -14.4405 -14.4405 -14.4213 -14.4213 -14.4200 -14.4200 -7.0676 -7.0676 -6.8714 -6.8714 -5.7872 -5.7872 -5.7050 -5.7050 -5.6038 -5.6038 -5.4712 -5.4712 -5.3994 -5.3994 -5.3775 -5.3775 -5.0672 -5.0672 -4.9972 -4.9972 -4.8890 -4.8890 -4.8811 -4.8811 -4.8639 -4.8639 -4.8560 -4.8560 -4.8009 -4.8009 -4.7878 -4.7878 -4.6805 -4.6805 -4.6216 -4.6216 -2.7371 -2.7371 -2.7352 -2.7352 -2.7180 -2.7180 -2.7139 -2.7139 -2.7016 -2.7016 -2.6991 -2.6991 -2.6926 -2.6926 -2.6870 -2.6870 -2.6741 -2.6741 -2.6675 -2.6675 -2.6611 -2.6611 -2.6352 -2.6352 -1.2491 -1.2491 -0.8965 -0.8965 0.1964 0.1964 0.2920 0.2920 1.2954 1.2954 1.5904 1.5904 1.7200 1.7200 2.0546 2.0546 2.2214 2.2214 2.3120 2.3120 2.6039 2.6039 2.6600 2.6600 2.9363 2.9363 3.0480 3.0480 3.4358 3.4358 3.4633 3.4633 3.6629 3.6629 3.9716 3.9716 4.6676 4.6676 4.7077 4.7077 4.7300 4.7300 4.8313 4.8313 4.9387 4.9387 4.9665 4.9665 5.0204 5.0204 5.1526 5.1526 5.2106 5.2106 5.2943 5.2943 5.3652 5.3652 5.4600 5.4600 5.7833 5.7833 5.9513 5.9513 6.1016 6.1016 6.2252 6.2252 8.1241 8.1241 8.1470 8.1470 8.5993 8.5993 8.6870 8.6870 9.5183 9.5183 9.6595 9.6595 10.0810 10.0810 10.2504 10.2504 10.3803 10.3803 10.5670 10.5670 10.7523 10.7523 10.8890 10.8890 11.0247 11.0247 11.1008 11.1008 11.2159 11.2159 11.3600 11.3600 11.5099 11.5099 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3557-0.0683 ( 17698 PWs) bands (ev): -15.5149 -15.5149 -15.5106 -15.5106 -15.5086 -15.5086 -15.5045 -15.5045 -15.4854 -15.4854 -15.4829 -15.4829 -15.4800 -15.4800 -15.4785 -15.4785 -14.5095 -14.5095 -14.5048 -14.5048 -14.4981 -14.4981 -14.4961 -14.4961 -14.4772 -14.4772 -14.4682 -14.4682 -14.4623 -14.4623 -14.4581 -14.4581 -14.4409 -14.4409 -14.4365 -14.4365 -14.4254 -14.4254 -14.4204 -14.4204 -6.9940 -6.9940 -6.6027 -6.6027 -6.1493 -6.1493 -5.7202 -5.7202 -5.6479 -5.6479 -5.5503 -5.5503 -5.4077 -5.4077 -5.3005 -5.3005 -5.0996 -5.0996 -4.9933 -4.9933 -4.8975 -4.8975 -4.8846 -4.8846 -4.8758 -4.8758 -4.8587 -4.8587 -4.8322 -4.8322 -4.8033 -4.8033 -4.7228 -4.7228 -4.6056 -4.6056 -2.7430 -2.7430 -2.7340 -2.7340 -2.7237 -2.7237 -2.7171 -2.7171 -2.7135 -2.7135 -2.7012 -2.7012 -2.6984 -2.6984 -2.6936 -2.6936 -2.6861 -2.6861 -2.6663 -2.6663 -2.6570 -2.6570 -2.6371 -2.6371 -1.1667 -1.1667 -0.3785 -0.3785 0.1493 0.1493 0.3380 0.3380 1.2188 1.2188 1.4746 1.4746 1.7110 1.7110 1.9136 1.9136 2.1292 2.1292 2.3269 2.3269 2.6354 2.6354 2.9587 2.9587 3.0421 3.0421 3.2760 3.2760 3.4807 3.4807 3.5432 3.5432 3.7228 3.7228 3.7964 3.7964 4.1013 4.1013 4.4660 4.4660 4.7073 4.7073 4.9331 4.9331 4.9629 4.9629 5.0320 5.0320 5.0744 5.0744 5.1669 5.1669 5.2160 5.2160 5.3671 5.3671 5.4577 5.4577 5.5677 5.5677 5.7835 5.7835 5.9462 5.9462 6.0443 6.0443 6.3334 6.3334 7.8978 7.8978 8.1891 8.1891 8.6652 8.6652 8.9679 8.9679 9.1253 9.1253 9.4581 9.4581 9.8016 9.8016 9.9299 9.9299 10.2389 10.2389 10.4414 10.4414 10.5370 10.5370 10.7509 10.7509 10.9152 10.9152 11.0331 11.0331 11.1889 11.1889 11.3782 11.3782 11.4740 11.4740 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3557 0.1388 ( 17736 PWs) bands (ev): -15.5144 -15.5144 -15.5122 -15.5122 -15.5070 -15.5070 -15.5050 -15.5050 -15.4852 -15.4852 -15.4836 -15.4836 -15.4793 -15.4793 -15.4788 -15.4788 -14.5094 -14.5094 -14.5051 -14.5051 -14.4981 -14.4981 -14.4956 -14.4956 -14.4776 -14.4776 -14.4685 -14.4685 -14.4612 -14.4612 -14.4587 -14.4587 -14.4408 -14.4408 -14.4366 -14.4366 -14.4253 -14.4253 -14.4204 -14.4204 -6.9777 -6.9777 -6.6317 -6.6317 -6.1532 -6.1532 -5.7591 -5.7591 -5.5945 -5.5945 -5.5158 -5.5158 -5.4404 -5.4404 -5.2861 -5.2861 -5.0937 -5.0937 -5.0009 -5.0009 -4.8976 -4.8976 -4.8879 -4.8879 -4.8752 -4.8752 -4.8561 -4.8561 -4.8299 -4.8299 -4.7941 -4.7941 -4.7136 -4.7136 -4.6335 -4.6335 -2.7452 -2.7452 -2.7365 -2.7365 -2.7241 -2.7241 -2.7169 -2.7169 -2.7105 -2.7105 -2.7049 -2.7049 -2.7014 -2.7014 -2.6867 -2.6867 -2.6765 -2.6765 -2.6681 -2.6681 -2.6564 -2.6564 -2.6443 -2.6443 -1.2562 -1.2562 -0.3796 -0.3796 0.2317 0.2317 0.4353 0.4353 1.2739 1.2739 1.5252 1.5252 1.7732 1.7732 1.8729 1.8729 2.0896 2.0896 2.1578 2.1578 2.5126 2.5126 2.7662 2.7662 3.0630 3.0630 3.2874 3.2874 3.4410 3.4410 3.6246 3.6246 3.7658 3.7658 4.0705 4.0705 4.2064 4.2064 4.4548 4.4548 4.6187 4.6187 4.7088 4.7088 4.9302 4.9302 5.0780 5.0780 5.1596 5.1596 5.2009 5.2009 5.3108 5.3108 5.3594 5.3594 5.5519 5.5519 5.6178 5.6178 5.7159 5.7159 5.8313 5.8313 6.0674 6.0674 6.1327 6.1327 8.0069 8.0069 8.3191 8.3191 8.6424 8.6424 8.8762 8.8762 9.3037 9.3037 9.4840 9.4840 9.7585 9.7585 9.9189 9.9189 10.1395 10.1395 10.3900 10.3900 10.5290 10.5290 10.8387 10.8387 10.9397 10.9397 11.0715 11.0715 11.1795 11.1795 11.3105 11.3105 11.4149 11.4149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3557-0.2754 ( 17709 PWs) bands (ev): -15.5141 -15.5141 -15.5125 -15.5125 -15.5071 -15.5071 -15.5049 -15.5049 -15.4850 -15.4850 -15.4836 -15.4836 -15.4797 -15.4797 -15.4785 -15.4785 -14.5088 -14.5088 -14.5059 -14.5059 -14.4983 -14.4983 -14.4953 -14.4953 -14.4773 -14.4773 -14.4688 -14.4688 -14.4611 -14.4611 -14.4588 -14.4588 -14.4408 -14.4408 -14.4367 -14.4367 -14.4251 -14.4251 -14.4206 -14.4206 -6.9267 -6.9267 -6.7368 -6.7368 -6.0806 -6.0806 -5.7306 -5.7306 -5.5975 -5.5975 -5.5483 -5.5483 -5.4236 -5.4236 -5.3148 -5.3148 -5.0846 -5.0846 -5.0027 -5.0027 -4.8955 -4.8955 -4.8824 -4.8824 -4.8743 -4.8743 -4.8538 -4.8538 -4.8248 -4.8248 -4.8126 -4.8126 -4.7274 -4.7274 -4.6290 -4.6290 -2.7430 -2.7430 -2.7353 -2.7353 -2.7231 -2.7231 -2.7189 -2.7189 -2.7112 -2.7112 -2.7022 -2.7022 -2.6980 -2.6980 -2.6877 -2.6877 -2.6772 -2.6772 -2.6708 -2.6708 -2.6585 -2.6585 -2.6477 -2.6477 -1.1470 -1.1470 -0.5841 -0.5841 0.2472 0.2472 0.5121 0.5121 1.2374 1.2374 1.6135 1.6135 1.7068 1.7068 1.8276 1.8276 2.1709 2.1709 2.4201 2.4201 2.5095 2.5095 2.7735 2.7735 2.8379 2.8379 3.1113 3.1113 3.4850 3.4850 3.6324 3.6324 3.7103 3.7103 3.9952 3.9952 4.2814 4.2814 4.4972 4.4972 4.7209 4.7209 4.8161 4.8161 4.8794 4.8794 5.1007 5.1007 5.1494 5.1494 5.2117 5.2117 5.2617 5.2617 5.4368 5.4368 5.5200 5.5200 5.5783 5.5783 5.6423 5.6423 5.9267 5.9267 5.9996 5.9996 6.1010 6.1010 8.0201 8.0201 8.3502 8.3502 8.5636 8.5636 8.7115 8.7115 9.3467 9.3467 9.6173 9.6173 9.7847 9.7847 9.9657 9.9657 10.2192 10.2192 10.4296 10.4296 10.6584 10.6584 10.7826 10.7826 10.8915 10.8915 11.0365 11.0365 11.1828 11.1828 11.2998 11.2998 11.4631 11.4631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1241-0.0683 ( 17698 PWs) bands (ev): -15.5149 -15.5149 -15.5106 -15.5106 -15.5086 -15.5086 -15.5045 -15.5045 -15.4854 -15.4854 -15.4829 -15.4829 -15.4800 -15.4800 -15.4785 -15.4785 -14.5095 -14.5095 -14.5048 -14.5048 -14.4981 -14.4981 -14.4961 -14.4961 -14.4772 -14.4772 -14.4682 -14.4682 -14.4623 -14.4623 -14.4581 -14.4581 -14.4409 -14.4409 -14.4365 -14.4365 -14.4254 -14.4254 -14.4204 -14.4204 -6.9940 -6.9940 -6.6027 -6.6027 -6.1493 -6.1493 -5.7202 -5.7202 -5.6479 -5.6479 -5.5503 -5.5503 -5.4077 -5.4077 -5.3005 -5.3005 -5.0996 -5.0996 -4.9933 -4.9933 -4.8975 -4.8975 -4.8846 -4.8846 -4.8758 -4.8758 -4.8587 -4.8587 -4.8322 -4.8322 -4.8033 -4.8033 -4.7228 -4.7228 -4.6056 -4.6056 -2.7430 -2.7430 -2.7340 -2.7340 -2.7237 -2.7237 -2.7171 -2.7171 -2.7135 -2.7135 -2.7012 -2.7012 -2.6984 -2.6984 -2.6936 -2.6936 -2.6861 -2.6861 -2.6663 -2.6663 -2.6570 -2.6570 -2.6371 -2.6371 -1.1667 -1.1667 -0.3785 -0.3785 0.1493 0.1493 0.3380 0.3380 1.2188 1.2188 1.4746 1.4746 1.7110 1.7110 1.9136 1.9136 2.1292 2.1292 2.3269 2.3269 2.6354 2.6354 2.9587 2.9587 3.0421 3.0421 3.2760 3.2760 3.4807 3.4807 3.5432 3.5432 3.7228 3.7228 3.7964 3.7964 4.1013 4.1013 4.4660 4.4660 4.7073 4.7073 4.9331 4.9331 4.9629 4.9629 5.0320 5.0320 5.0744 5.0744 5.1669 5.1669 5.2160 5.2160 5.3671 5.3671 5.4577 5.4577 5.5677 5.5677 5.7835 5.7835 5.9462 5.9462 6.0443 6.0443 6.3334 6.3334 7.8978 7.8978 8.1891 8.1891 8.6652 8.6652 8.9679 8.9679 9.1253 9.1253 9.4581 9.4581 9.8016 9.8016 9.9299 9.9299 10.2389 10.2389 10.4414 10.4414 10.5370 10.5370 10.7509 10.7509 10.9152 10.9152 11.0331 11.0331 11.1889 11.1889 11.3782 11.3782 11.4740 11.4740 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1241 0.1388 ( 17736 PWs) bands (ev): -15.5144 -15.5144 -15.5122 -15.5122 -15.5070 -15.5070 -15.5050 -15.5050 -15.4852 -15.4852 -15.4836 -15.4836 -15.4793 -15.4793 -15.4788 -15.4788 -14.5095 -14.5095 -14.5051 -14.5051 -14.4980 -14.4980 -14.4956 -14.4956 -14.4776 -14.4776 -14.4685 -14.4685 -14.4612 -14.4612 -14.4587 -14.4587 -14.4408 -14.4408 -14.4366 -14.4366 -14.4253 -14.4253 -14.4204 -14.4204 -6.9777 -6.9777 -6.6317 -6.6317 -6.1532 -6.1532 -5.7591 -5.7591 -5.5945 -5.5945 -5.5158 -5.5158 -5.4404 -5.4404 -5.2861 -5.2861 -5.0937 -5.0937 -5.0009 -5.0009 -4.8976 -4.8976 -4.8879 -4.8879 -4.8752 -4.8752 -4.8561 -4.8561 -4.8299 -4.8299 -4.7941 -4.7941 -4.7136 -4.7136 -4.6335 -4.6335 -2.7452 -2.7452 -2.7365 -2.7365 -2.7241 -2.7241 -2.7169 -2.7169 -2.7105 -2.7105 -2.7049 -2.7049 -2.7014 -2.7014 -2.6867 -2.6867 -2.6765 -2.6765 -2.6681 -2.6681 -2.6564 -2.6564 -2.6443 -2.6443 -1.2562 -1.2562 -0.3796 -0.3796 0.2317 0.2317 0.4353 0.4353 1.2739 1.2739 1.5252 1.5252 1.7732 1.7732 1.8729 1.8729 2.0896 2.0896 2.1578 2.1578 2.5126 2.5126 2.7662 2.7662 3.0630 3.0630 3.2874 3.2874 3.4410 3.4410 3.6246 3.6246 3.7658 3.7658 4.0705 4.0705 4.2064 4.2064 4.4548 4.4548 4.6187 4.6187 4.7088 4.7088 4.9302 4.9302 5.0780 5.0780 5.1596 5.1596 5.2009 5.2009 5.3108 5.3108 5.3594 5.3594 5.5519 5.5519 5.6178 5.6178 5.7159 5.7159 5.8313 5.8313 6.0674 6.0674 6.1327 6.1327 8.0069 8.0069 8.3191 8.3191 8.6424 8.6424 8.8762 8.8762 9.3037 9.3037 9.4840 9.4840 9.7585 9.7585 9.9189 9.9189 10.1395 10.1395 10.3900 10.3900 10.5290 10.5290 10.8387 10.8387 10.9397 10.9397 11.0715 11.0715 11.1795 11.1795 11.3105 11.3105 11.4149 11.4149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1241-0.2754 ( 17709 PWs) bands (ev): -15.5141 -15.5141 -15.5125 -15.5125 -15.5071 -15.5071 -15.5049 -15.5049 -15.4850 -15.4850 -15.4836 -15.4836 -15.4797 -15.4797 -15.4785 -15.4785 -14.5088 -14.5088 -14.5059 -14.5059 -14.4983 -14.4983 -14.4953 -14.4953 -14.4773 -14.4773 -14.4688 -14.4688 -14.4611 -14.4611 -14.4588 -14.4588 -14.4408 -14.4408 -14.4367 -14.4367 -14.4251 -14.4251 -14.4206 -14.4206 -6.9267 -6.9267 -6.7368 -6.7368 -6.0806 -6.0806 -5.7306 -5.7306 -5.5975 -5.5975 -5.5483 -5.5483 -5.4236 -5.4236 -5.3148 -5.3148 -5.0846 -5.0846 -5.0027 -5.0027 -4.8955 -4.8955 -4.8824 -4.8824 -4.8743 -4.8743 -4.8538 -4.8538 -4.8248 -4.8248 -4.8126 -4.8126 -4.7274 -4.7274 -4.6290 -4.6290 -2.7430 -2.7430 -2.7353 -2.7353 -2.7231 -2.7231 -2.7189 -2.7189 -2.7112 -2.7112 -2.7022 -2.7022 -2.6980 -2.6980 -2.6877 -2.6877 -2.6772 -2.6772 -2.6708 -2.6708 -2.6585 -2.6585 -2.6477 -2.6477 -1.1470 -1.1470 -0.5841 -0.5841 0.2472 0.2472 0.5121 0.5121 1.2374 1.2374 1.6135 1.6135 1.7068 1.7068 1.8276 1.8276 2.1709 2.1709 2.4201 2.4201 2.5095 2.5095 2.7735 2.7735 2.8379 2.8379 3.1113 3.1113 3.4850 3.4850 3.6324 3.6324 3.7103 3.7103 3.9952 3.9952 4.2814 4.2814 4.4972 4.4972 4.7209 4.7209 4.8161 4.8161 4.8794 4.8794 5.1007 5.1007 5.1494 5.1494 5.2117 5.2117 5.2617 5.2617 5.4368 5.4368 5.5200 5.5200 5.5783 5.5783 5.6423 5.6423 5.9267 5.9267 5.9996 5.9996 6.1010 6.1010 8.0201 8.0201 8.3502 8.3502 8.5636 8.5636 8.7115 8.7115 9.3467 9.3467 9.6173 9.6173 9.7847 9.7847 9.9657 9.9657 10.2192 10.2192 10.4296 10.4296 10.6584 10.6584 10.7826 10.7826 10.8915 10.8915 11.0365 11.0365 11.1828 11.1828 11.2998 11.2998 11.4631 11.4631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2316-0.1366 ( 17698 PWs) bands (ev): -15.5148 -15.5148 -15.5104 -15.5104 -15.5090 -15.5090 -15.5036 -15.5036 -15.4854 -15.4854 -15.4840 -15.4840 -15.4803 -15.4803 -15.4782 -15.4782 -14.5107 -14.5107 -14.5069 -14.5069 -14.5019 -14.5019 -14.4954 -14.4954 -14.4720 -14.4720 -14.4661 -14.4661 -14.4629 -14.4629 -14.4573 -14.4573 -14.4374 -14.4374 -14.4360 -14.4360 -14.4259 -14.4259 -14.4243 -14.4243 -6.8332 -6.8332 -6.5977 -6.5977 -6.0992 -6.0992 -5.9475 -5.9475 -5.6184 -5.6184 -5.5716 -5.5716 -5.3771 -5.3771 -5.2999 -5.2999 -5.1370 -5.1370 -5.0329 -5.0329 -4.8981 -4.8981 -4.8840 -4.8840 -4.8770 -4.8770 -4.8662 -4.8662 -4.8509 -4.8509 -4.8254 -4.8254 -4.7379 -4.7379 -4.6617 -4.6617 -2.7429 -2.7429 -2.7332 -2.7332 -2.7290 -2.7290 -2.7186 -2.7186 -2.7126 -2.7126 -2.7090 -2.7090 -2.6956 -2.6956 -2.6914 -2.6914 -2.6882 -2.6882 -2.6790 -2.6790 -2.6589 -2.6589 -2.6220 -2.6220 -0.7246 -0.7246 -0.4626 -0.4626 0.0986 0.0986 0.1352 0.1352 1.1257 1.1257 1.2939 1.2939 1.4496 1.4496 2.2308 2.2308 2.2899 2.2899 2.6048 2.6048 2.7420 2.7420 2.9327 2.9327 3.1263 3.1263 3.4244 3.4244 3.4825 3.4825 3.6258 3.6258 3.8305 3.8305 4.0217 4.0217 4.1138 4.1138 4.2291 4.2291 4.5437 4.5437 4.7736 4.7736 4.8862 4.8862 4.9509 4.9509 5.0634 5.0634 5.2165 5.2165 5.2674 5.2674 5.4552 5.4552 5.5123 5.5123 5.5251 5.5251 5.7806 5.7806 5.9985 5.9985 6.1535 6.1535 6.2938 6.2938 8.0282 8.0282 8.2166 8.2166 8.6196 8.6196 8.7929 8.7929 9.0876 9.0876 9.3811 9.3811 9.6399 9.6399 9.8597 9.8597 9.9982 9.9982 10.1227 10.1227 10.3734 10.3734 10.5016 10.5016 10.6470 10.6470 10.7880 10.7880 11.0070 11.0070 11.2532 11.2532 11.5653 11.5653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2316 0.0705 ( 17746 PWs) bands (ev): -15.5145 -15.5145 -15.5119 -15.5119 -15.5069 -15.5069 -15.5045 -15.5045 -15.4854 -15.4854 -15.4843 -15.4843 -15.4794 -15.4794 -15.4789 -15.4789 -14.5113 -14.5113 -14.5058 -14.5058 -14.5022 -14.5022 -14.4955 -14.4955 -14.4722 -14.4722 -14.4663 -14.4663 -14.4621 -14.4621 -14.4577 -14.4577 -14.4376 -14.4376 -14.4357 -14.4357 -14.4264 -14.4264 -14.4238 -14.4238 -6.8590 -6.8590 -6.5020 -6.5020 -6.2273 -6.2273 -5.9758 -5.9758 -5.5084 -5.5084 -5.4891 -5.4891 -5.4201 -5.4201 -5.3178 -5.3178 -5.1658 -5.1658 -5.0422 -5.0422 -4.8976 -4.8976 -4.8908 -4.8908 -4.8807 -4.8807 -4.8592 -4.8592 -4.8496 -4.8496 -4.7929 -4.7929 -4.7605 -4.7605 -4.6803 -4.6803 -2.7423 -2.7423 -2.7319 -2.7319 -2.7297 -2.7297 -2.7198 -2.7198 -2.7154 -2.7154 -2.7100 -2.7100 -2.6996 -2.6996 -2.6943 -2.6943 -2.6801 -2.6801 -2.6644 -2.6644 -2.6564 -2.6564 -2.6348 -2.6348 -0.9203 -0.9203 -0.1758 -0.1758 0.0177 0.0177 0.2612 0.2612 1.0571 1.0571 1.3917 1.3917 1.4578 1.4578 1.9235 1.9235 2.2925 2.2925 2.6917 2.6917 2.7294 2.7294 2.8124 2.8124 3.1713 3.1713 3.2103 3.2103 3.2931 3.2931 3.6316 3.6316 4.0321 4.0321 4.1233 4.1233 4.2596 4.2596 4.3624 4.3624 4.7902 4.7902 4.8332 4.8332 4.9381 4.9381 4.9890 4.9890 5.2209 5.2209 5.2502 5.2502 5.2948 5.2948 5.3346 5.3346 5.4602 5.4602 5.5458 5.5458 5.7160 5.7160 5.7422 5.7422 5.9406 5.9406 6.0952 6.0952 8.3205 8.3205 8.4466 8.4466 8.5723 8.5723 8.7075 8.7075 8.9778 8.9778 9.3152 9.3152 9.5089 9.5089 9.9339 9.9339 10.0425 10.0425 10.2389 10.2389 10.3739 10.3739 10.5547 10.5547 10.8210 10.8210 10.8980 10.8980 11.0883 11.0883 11.1818 11.1818 11.3852 11.3852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2316-0.3437 ( 17727 PWs) bands (ev): -15.5141 -15.5141 -15.5124 -15.5124 -15.5072 -15.5072 -15.5040 -15.5040 -15.4851 -15.4851 -15.4845 -15.4845 -15.4801 -15.4801 -15.4782 -15.4782 -14.5108 -14.5108 -14.5072 -14.5072 -14.5009 -14.5009 -14.4959 -14.4959 -14.4720 -14.4720 -14.4666 -14.4666 -14.4618 -14.4618 -14.4578 -14.4578 -14.4370 -14.4370 -14.4365 -14.4365 -14.4255 -14.4255 -14.4245 -14.4245 -6.7667 -6.7667 -6.6868 -6.6868 -6.0619 -6.0619 -6.0052 -6.0052 -5.6258 -5.6258 -5.5169 -5.5169 -5.3293 -5.3293 -5.2957 -5.2957 -5.1172 -5.1172 -5.0983 -5.0983 -4.9008 -4.9008 -4.8883 -4.8883 -4.8768 -4.8768 -4.8604 -4.8604 -4.8395 -4.8395 -4.7926 -4.7926 -4.7538 -4.7538 -4.6986 -4.6986 -2.7457 -2.7457 -2.7315 -2.7315 -2.7269 -2.7269 -2.7189 -2.7189 -2.7156 -2.7156 -2.7083 -2.7083 -2.6963 -2.6963 -2.6927 -2.6927 -2.6769 -2.6769 -2.6702 -2.6702 -2.6620 -2.6620 -2.6355 -2.6355 -0.8489 -0.8489 -0.4730 -0.4730 0.1281 0.1281 0.3061 0.3061 1.1467 1.1467 1.3424 1.3424 1.7430 1.7430 1.8201 1.8201 2.4516 2.4516 2.4974 2.4974 2.6050 2.6050 2.6975 2.6975 3.2277 3.2277 3.2927 3.2927 3.4475 3.4475 3.7218 3.7218 3.8851 3.8851 3.9496 3.9496 4.1464 4.1464 4.3637 4.3637 4.7524 4.7524 4.8937 4.8937 4.9140 4.9140 5.0164 5.0164 5.1309 5.1309 5.2038 5.2038 5.3254 5.3254 5.4721 5.4721 5.4827 5.4827 5.5292 5.5292 5.5825 5.5825 5.9643 5.9643 6.0245 6.0245 6.0855 6.0855 8.2569 8.2569 8.3511 8.3511 8.4890 8.4890 8.6694 8.6694 9.0941 9.0941 9.3598 9.3598 9.6206 9.6206 9.8679 9.8679 10.0284 10.0284 10.3460 10.3460 10.4360 10.4360 10.5961 10.5961 10.7439 10.7439 10.8549 10.8549 11.0787 11.0787 11.2049 11.2049 11.3626 11.3626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4797 0.0000 ( 17732 PWs) bands (ev): -15.5147 -15.5147 -15.5109 -15.5109 -15.5084 -15.5084 -15.5037 -15.5037 -15.4855 -15.4855 -15.4840 -15.4840 -15.4803 -15.4803 -15.4782 -15.4782 -14.5109 -14.5109 -14.5070 -14.5070 -14.5007 -14.5007 -14.4965 -14.4965 -14.4702 -14.4702 -14.4688 -14.4688 -14.4613 -14.4613 -14.4577 -14.4577 -14.4375 -14.4375 -14.4357 -14.4357 -14.4263 -14.4263 -14.4239 -14.4239 -6.8145 -6.8145 -6.4503 -6.4503 -6.3091 -6.3091 -5.8933 -5.8933 -5.6785 -5.6785 -5.6012 -5.6012 -5.3380 -5.3380 -5.3283 -5.3283 -5.1281 -5.1281 -5.0181 -5.0181 -4.8964 -4.8964 -4.8903 -4.8903 -4.8752 -4.8752 -4.8666 -4.8666 -4.8479 -4.8479 -4.8270 -4.8270 -4.7509 -4.7509 -4.6258 -4.6258 -2.7449 -2.7449 -2.7384 -2.7384 -2.7268 -2.7268 -2.7193 -2.7193 -2.7131 -2.7131 -2.7053 -2.7053 -2.7006 -2.7006 -2.6946 -2.6946 -2.6836 -2.6836 -2.6734 -2.6734 -2.6649 -2.6649 -2.6324 -2.6324 -0.8200 -0.8200 -0.2089 -0.2089 -0.0315 -0.0315 0.4206 0.4206 1.0183 1.0183 1.2861 1.2861 1.5138 1.5138 2.1591 2.1591 2.3137 2.3137 2.5209 2.5209 2.6394 2.6394 2.8604 2.8604 3.2447 3.2447 3.3494 3.3494 3.4631 3.4631 3.6853 3.6853 3.7483 3.7483 4.0907 4.0907 4.2318 4.2318 4.3597 4.3597 4.4676 4.4676 4.7006 4.7006 4.7973 4.7973 4.8703 4.8703 5.0470 5.0470 5.1039 5.1039 5.1678 5.1678 5.4445 5.4445 5.4956 5.4956 5.6984 5.6984 5.7537 5.7537 5.9212 5.9212 6.1868 6.1868 6.2486 6.2486 8.1151 8.1151 8.4357 8.4357 8.5492 8.5492 8.8496 8.8496 9.0924 9.0924 9.3572 9.3572 9.4899 9.4899 9.7983 9.7983 10.0215 10.0215 10.2402 10.2402 10.4180 10.4180 10.6175 10.6175 10.8224 10.8224 10.9139 10.9139 11.1551 11.1551 11.2946 11.2946 11.4528 11.4528 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4797 0.2071 ( 17735 PWs) bands (ev): -15.5141 -15.5141 -15.5125 -15.5125 -15.5067 -15.5067 -15.5045 -15.5045 -15.4852 -15.4852 -15.4844 -15.4844 -15.4797 -15.4797 -15.4786 -15.4786 -14.5102 -14.5102 -14.5083 -14.5083 -14.4992 -14.4992 -14.4972 -14.4972 -14.4702 -14.4702 -14.4692 -14.4692 -14.4602 -14.4602 -14.4585 -14.4585 -14.4372 -14.4372 -14.4363 -14.4363 -14.4256 -14.4256 -14.4244 -14.4244 -6.7550 -6.7550 -6.5976 -6.5976 -6.1844 -6.1844 -6.0187 -6.0187 -5.5752 -5.5752 -5.5052 -5.5052 -5.3980 -5.3980 -5.3519 -5.3519 -5.1124 -5.1124 -5.0528 -5.0528 -4.8939 -4.8939 -4.8890 -4.8890 -4.8827 -4.8827 -4.8750 -4.8750 -4.8358 -4.8358 -4.8170 -4.8170 -4.7364 -4.7364 -4.6638 -4.6638 -2.7431 -2.7431 -2.7379 -2.7379 -2.7265 -2.7265 -2.7220 -2.7220 -2.7133 -2.7133 -2.7103 -2.7103 -2.6996 -2.6996 -2.6909 -2.6909 -2.6778 -2.6778 -2.6718 -2.6718 -2.6614 -2.6614 -2.6431 -2.6431 -0.7616 -0.7616 -0.5397 -0.5397 0.3514 0.3514 0.5014 0.5014 1.1030 1.1030 1.2918 1.2918 1.4168 1.4168 1.7427 1.7427 2.4276 2.4276 2.6418 2.6418 2.7450 2.7450 2.8324 2.8324 2.8992 2.8992 3.0247 3.0247 3.7730 3.7730 3.8242 3.8242 3.9087 3.9087 4.0770 4.0770 4.3219 4.3219 4.4280 4.4280 4.5107 4.5107 4.7470 4.7470 4.8586 4.8586 4.8998 4.8998 4.9903 4.9903 5.0493 5.0493 5.2439 5.2439 5.4138 5.4138 5.5113 5.5113 5.5765 5.5765 5.7143 5.7143 5.9002 5.9002 5.9523 5.9523 6.2097 6.2097 8.3595 8.3595 8.5198 8.5198 8.5996 8.5996 8.8192 8.8192 9.0807 9.0807 9.3374 9.3374 9.4882 9.4882 9.7366 9.7366 10.1045 10.1045 10.2674 10.2674 10.4591 10.4591 10.5963 10.5963 10.7411 10.7411 10.8424 10.8424 11.0521 11.0521 11.2551 11.2551 11.3346 11.3346 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4797-0.2071 ( 17735 PWs) bands (ev): -15.5141 -15.5141 -15.5125 -15.5125 -15.5067 -15.5067 -15.5045 -15.5045 -15.4852 -15.4852 -15.4844 -15.4844 -15.4797 -15.4797 -15.4786 -15.4786 -14.5102 -14.5102 -14.5083 -14.5083 -14.4992 -14.4992 -14.4972 -14.4972 -14.4702 -14.4702 -14.4692 -14.4692 -14.4602 -14.4602 -14.4585 -14.4585 -14.4372 -14.4372 -14.4363 -14.4363 -14.4256 -14.4256 -14.4244 -14.4244 -6.7550 -6.7550 -6.5976 -6.5976 -6.1844 -6.1844 -6.0187 -6.0187 -5.5752 -5.5752 -5.5052 -5.5052 -5.3980 -5.3980 -5.3519 -5.3519 -5.1124 -5.1124 -5.0528 -5.0528 -4.8939 -4.8939 -4.8890 -4.8890 -4.8827 -4.8827 -4.8750 -4.8750 -4.8358 -4.8358 -4.8170 -4.8170 -4.7364 -4.7364 -4.6638 -4.6638 -2.7431 -2.7431 -2.7379 -2.7379 -2.7265 -2.7265 -2.7220 -2.7220 -2.7133 -2.7133 -2.7103 -2.7103 -2.6996 -2.6996 -2.6909 -2.6909 -2.6778 -2.6778 -2.6718 -2.6718 -2.6614 -2.6614 -2.6431 -2.6431 -0.7616 -0.7616 -0.5397 -0.5397 0.3514 0.3514 0.5014 0.5014 1.1030 1.1030 1.2918 1.2918 1.4168 1.4168 1.7427 1.7427 2.4276 2.4276 2.6418 2.6418 2.7450 2.7450 2.8324 2.8324 2.8992 2.8992 3.0247 3.0247 3.7730 3.7730 3.8242 3.8242 3.9087 3.9087 4.0770 4.0770 4.3219 4.3219 4.4280 4.4280 4.5107 4.5107 4.7470 4.7470 4.8586 4.8586 4.8998 4.8998 4.9903 4.9903 5.0493 5.0493 5.2439 5.2439 5.4138 5.4138 5.5113 5.5113 5.5765 5.5765 5.7143 5.7143 5.9002 5.9002 5.9523 5.9523 6.2097 6.2097 8.3595 8.3595 8.5198 8.5198 8.5996 8.5996 8.8192 8.8192 9.0807 9.0807 9.3374 9.3374 9.4882 9.4882 9.7366 9.7366 10.1045 10.1045 10.2674 10.2674 10.4591 10.4591 10.5963 10.5963 10.7411 10.7411 10.8424 10.8424 11.0521 11.0521 11.2551 11.2551 11.3346 11.3346 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4606 ev ! total energy = -1327.36684402 Ry Harris-Foulkes estimate = -1327.36684402 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -461.04097475 Ry hartree contribution = 332.24738272 Ry xc contribution = -372.21265903 Ry ewald contribution = -826.36059297 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 31 iterations Writing output data file Tl2Sn2S5.save init_run : 8.04s CPU 8.18s WALL ( 1 calls) electrons : 707.43s CPU 712.15s WALL ( 1 calls) Called by init_run: wfcinit : 6.92s CPU 6.99s WALL ( 1 calls) potinit : 0.10s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 603.46s CPU 607.49s WALL ( 32 calls) sum_band : 94.32s CPU 94.97s WALL ( 32 calls) v_of_rho : 0.34s CPU 0.31s WALL ( 32 calls) v_h : 0.04s CPU 0.03s WALL ( 32 calls) v_xc : 0.30s CPU 0.28s WALL ( 32 calls) newd : 8.93s CPU 8.96s WALL ( 32 calls) mix_rho : 0.33s CPU 0.35s WALL ( 32 calls) Called by c_bands: init_us_2 : 1.30s CPU 1.27s WALL ( 910 calls) cegterg : 582.75s CPU 586.42s WALL ( 448 calls) Called by sum_band: sum_band:bec : 10.62s CPU 10.61s WALL ( 448 calls) addusdens : 4.90s CPU 4.91s WALL ( 32 calls) Called by *egterg: h_psi : 366.09s CPU 369.66s WALL ( 1678 calls) s_psi : 48.93s CPU 48.89s WALL ( 1678 calls) g_psi : 0.36s CPU 0.39s WALL ( 1216 calls) cdiaghg : 111.62s CPU 111.99s WALL ( 1650 calls) cegterg:over : 23.14s CPU 23.10s WALL ( 1216 calls) cegterg:upda : 15.42s CPU 15.44s WALL ( 1216 calls) cegterg:last : 7.57s CPU 7.55s WALL ( 448 calls) cdiaghg:chol : 4.41s CPU 4.56s WALL ( 1650 calls) cdiaghg:inve : 3.66s CPU 3.67s WALL ( 1650 calls) cdiaghg:para : 8.25s CPU 8.24s WALL ( 3300 calls) Called by h_psi: h_psi:vloc : 287.68s CPU 291.22s WALL ( 1678 calls) h_psi:vnl : 77.31s CPU 77.35s WALL ( 1678 calls) add_vuspsi : 40.27s CPU 40.32s WALL ( 1678 calls) General routines calbec : 52.44s CPU 52.44s WALL ( 2126 calls) fft : 0.92s CPU 0.95s WALL ( 986 calls) ffts : 0.18s CPU 0.20s WALL ( 256 calls) fftw : 335.48s CPU 339.64s WALL ( 1042872 calls) interpolate : 0.44s CPU 0.46s WALL ( 256 calls) Parallel routines fft_scatter : 216.92s CPU 219.09s WALL ( 1044114 calls) PWSCF : 12m 9.50s CPU 12m16.78s WALL This run was terminated on: 9:37:45 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=