Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 127 54 15 9531 2618 381 Max 128 55 16 9536 2661 387 Sum 4605 1955 541 343193 94991 13851 bravais-lattice index = 14 lattice parameter (alat) = 10.6951 a.u. unit-cell volume = 2328.7180 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 424.0000 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)= 10.695093 celldm(2)= 1.191144 celldm(3)= 1.598081 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 1.191144 0.000000 ) a(3) = ( 0.000000 0.000000 1.598081 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.839529 -0.000000 ) b(3) = ( 0.000000 0.000000 0.625750 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Tl 13.00 204.38330 Tl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 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 = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2085835), wk = 0.0333333 k( 3) = ( 0.0000000 0.2098822 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2098822 0.2085835), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4197644 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4197644 0.2085835), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2085835), wk = 0.0666667 k( 9) = ( 0.2000000 0.2098822 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2098822 0.2085835), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4197644 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4197644 0.2085835), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2085835), wk = 0.0666667 k( 15) = ( 0.4000000 0.2098822 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2098822 0.2085835), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4197644 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4197644 0.2085835), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 343193 G-vectors FFT dimensions: ( 72, 90, 120) Smooth grid: 94991 G-vectors FFT dimensions: ( 45, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 668, 154) NL pseudopotentials 2.08 Mb ( 334, 408) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9536) G-vector shells 0.04 Mb ( 4812) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.28 Mb ( 668, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.92 Mb ( 408, 2, 154) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 127.90399, renormalised to 128.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 80.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 7.1 total cpu time spent up to now is 57.8 secs total energy = -980.24579530 Ry Harris-Foulkes estimate = -980.61314117 Ry estimated scf accuracy < 0.53833858 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 4.4 total cpu time spent up to now is 81.8 secs total energy = -979.98784580 Ry Harris-Foulkes estimate = -980.82983100 Ry estimated scf accuracy < 3.36203910 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 5.3 negative rho (up, down): 1.487E-04 0.000E+00 total cpu time spent up to now is 113.2 secs total energy = -949.34484613 Ry Harris-Foulkes estimate = -1005.44766165 Ry estimated scf accuracy < 50404.32238969 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 8.5 total cpu time spent up to now is 136.3 secs total energy = -980.29487361 Ry Harris-Foulkes estimate = -980.22767339 Ry estimated scf accuracy < 0.54006862 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 152.8 secs total energy = -980.47412202 Ry Harris-Foulkes estimate = -980.38534668 Ry estimated scf accuracy < 0.22313455 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.1 total cpu time spent up to now is 167.2 secs total energy = -980.48908712 Ry Harris-Foulkes estimate = -980.47914011 Ry estimated scf accuracy < 0.14263030 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 180.8 secs total energy = -980.49105246 Ry Harris-Foulkes estimate = -980.49050158 Ry estimated scf accuracy < 0.15468090 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 194.4 secs total energy = -980.49141458 Ry Harris-Foulkes estimate = -980.49152724 Ry estimated scf accuracy < 0.14284681 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 208.0 secs total energy = -980.49153934 Ry Harris-Foulkes estimate = -980.49161980 Ry estimated scf accuracy < 0.13732964 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 222.2 secs total energy = -980.49141327 Ry Harris-Foulkes estimate = -980.49165128 Ry estimated scf accuracy < 0.13272220 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 235.8 secs total energy = -980.49133314 Ry Harris-Foulkes estimate = -980.49148912 Ry estimated scf accuracy < 0.11704910 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-05, avg # of iterations = 1.4 total cpu time spent up to now is 249.7 secs total energy = -980.48880130 Ry Harris-Foulkes estimate = -980.49137573 Ry estimated scf accuracy < 0.10453439 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-05, avg # of iterations = 2.0 total cpu time spent up to now is 264.1 secs total energy = -980.48986679 Ry Harris-Foulkes estimate = -980.49055527 Ry estimated scf accuracy < 0.00179965 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 9.9 total cpu time spent up to now is 291.2 secs total energy = -980.49017115 Ry Harris-Foulkes estimate = -980.49019724 Ry estimated scf accuracy < 0.00021572 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 306.1 secs total energy = -980.49018788 Ry Harris-Foulkes estimate = -980.49019895 Ry estimated scf accuracy < 0.00005489 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 2.2 total cpu time spent up to now is 320.9 secs total energy = -980.49018667 Ry Harris-Foulkes estimate = -980.49019579 Ry estimated scf accuracy < 0.00001871 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 4.0 total cpu time spent up to now is 342.3 secs total energy = -980.49019232 Ry Harris-Foulkes estimate = -980.49019461 Ry estimated scf accuracy < 0.00000575 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 358.4 secs total energy = -980.49019288 Ry Harris-Foulkes estimate = -980.49019305 Ry estimated scf accuracy < 0.00000071 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 2.9 total cpu time spent up to now is 376.1 secs total energy = -980.49019290 Ry Harris-Foulkes estimate = -980.49019300 Ry estimated scf accuracy < 0.00000019 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 398.2 secs total energy = -980.49019296 Ry Harris-Foulkes estimate = -980.49019299 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 414.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11889 PWs) bands (ev): -18.8252 -18.8252 -18.7462 -18.7462 -18.6269 -18.6269 -18.5639 -18.5639 -3.6768 -3.6768 -3.5798 -3.5798 -3.5480 -3.5480 -3.5463 -3.5463 -3.5026 -3.5026 -3.4739 -3.4739 -3.4534 -3.4534 -3.2782 -3.2782 -2.8983 -2.8983 -2.7258 -2.7258 -2.7079 -2.7079 -2.6925 -2.6925 -2.5008 -2.5008 -2.4331 -2.4331 -2.4274 -2.4274 -2.3369 -2.3369 -1.5449 -1.5449 -1.4734 -1.4734 -1.3576 -1.3576 -1.3263 -1.3263 -1.2735 -1.2735 -1.2618 -1.2618 0.6487 0.6487 2.0561 2.0561 2.4880 2.4880 2.9935 2.9935 3.1428 3.1428 3.1717 3.1717 3.5941 3.5941 3.6426 3.6426 3.6827 3.6827 3.7854 3.7854 3.9123 3.9123 4.0177 4.0177 4.0202 4.0202 4.1579 4.1579 4.3234 4.3234 4.9377 4.9377 5.1354 5.1354 5.2861 5.2861 5.3827 5.3827 5.4366 5.4366 5.5192 5.5192 5.6060 5.6060 5.6238 5.6238 5.6407 5.6407 5.7189 5.7189 5.7512 5.7512 5.9839 5.9839 6.0365 6.0365 6.2413 6.2413 6.2555 6.2555 6.2729 6.2729 6.6265 6.6265 6.8170 6.8170 6.8973 6.8973 7.6080 7.6080 8.1469 8.1469 8.6323 8.6323 8.8861 8.8861 8.9750 8.9750 9.3521 9.3521 9.3759 9.3759 9.9460 9.9460 10.3791 10.3791 10.6732 10.6732 10.7961 10.7961 10.8827 10.8827 12.5702 12.5702 12.7302 12.7302 13.2073 13.2073 13.2636 13.2636 13.3121 13.3121 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 0.1055 0.1055 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 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 0.2086 ( 11896 PWs) bands (ev): -18.8250 -18.8250 -18.7466 -18.7466 -18.6264 -18.6264 -18.5642 -18.5642 -3.6739 -3.6739 -3.5775 -3.5775 -3.5510 -3.5510 -3.5424 -3.5424 -3.5134 -3.5134 -3.4769 -3.4769 -3.4355 -3.4355 -3.2973 -3.2973 -2.8911 -2.8911 -2.7210 -2.7210 -2.7061 -2.7061 -2.6806 -2.6806 -2.5070 -2.5070 -2.4367 -2.4367 -2.4354 -2.4354 -2.3458 -2.3458 -1.5433 -1.5433 -1.4738 -1.4738 -1.3542 -1.3542 -1.3277 -1.3277 -1.2722 -1.2722 -1.2652 -1.2652 0.8662 0.8662 1.4430 1.4430 2.8853 2.8853 3.0065 3.0065 3.1717 3.1717 3.4152 3.4152 3.5923 3.5923 3.6752 3.6752 3.6875 3.6875 3.8187 3.8187 3.9050 3.9050 3.9875 3.9875 4.0246 4.0246 4.1873 4.1873 4.2644 4.2644 4.9201 4.9201 5.0579 5.0579 5.1101 5.1101 5.3898 5.3898 5.4027 5.4027 5.4385 5.4385 5.5554 5.5554 5.6097 5.6097 5.6875 5.6875 5.7117 5.7117 5.8235 5.8235 5.9398 5.9398 5.9962 5.9962 6.0588 6.0588 6.2523 6.2523 6.3141 6.3141 6.6051 6.6051 6.8206 6.8206 6.9654 6.9654 7.6527 7.6527 7.8916 7.8916 8.4902 8.4902 8.8774 8.8774 9.1552 9.1552 9.5150 9.5150 9.8168 9.8168 10.0842 10.0842 10.1863 10.1863 10.8928 10.8928 11.1048 11.1048 11.5162 11.5162 11.8535 11.8535 12.2290 12.2290 12.4240 12.4240 13.0715 13.0716 13.2272 13.2272 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 0.1837 0.1837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.0000 ( 11881 PWs) bands (ev): -18.8247 -18.8247 -18.7457 -18.7457 -18.6273 -18.6273 -18.5644 -18.5644 -3.6758 -3.6758 -3.5815 -3.5815 -3.5552 -3.5552 -3.5419 -3.5419 -3.4966 -3.4966 -3.4809 -3.4809 -3.4444 -3.4444 -3.2989 -3.2989 -2.9000 -2.9000 -2.7389 -2.7389 -2.7047 -2.7047 -2.6436 -2.6436 -2.5290 -2.5290 -2.4520 -2.4520 -2.4222 -2.4222 -2.3321 -2.3321 -1.5468 -1.5468 -1.4787 -1.4787 -1.3590 -1.3590 -1.3265 -1.3265 -1.2735 -1.2735 -1.2598 -1.2598 0.8561 0.8561 1.8574 1.8574 2.6080 2.6080 3.0555 3.0555 3.1667 3.1667 3.2061 3.2061 3.5908 3.5908 3.6832 3.6832 3.7245 3.7245 3.8450 3.8450 3.8910 3.8910 4.0029 4.0029 4.0607 4.0607 4.1857 4.1857 4.3011 4.3011 4.9137 4.9137 5.0715 5.0715 5.1760 5.1760 5.3428 5.3428 5.3958 5.3958 5.4628 5.4628 5.5490 5.5490 5.6224 5.6224 5.6379 5.6379 5.6924 5.6924 5.7542 5.7542 5.9572 5.9572 6.0094 6.0094 6.0376 6.0376 6.2128 6.2128 6.2660 6.2660 6.5560 6.5560 6.7914 6.7914 6.8748 6.8748 6.9853 6.9853 7.6011 7.6011 8.4836 8.4836 8.7448 8.7448 9.8191 9.8191 9.9815 9.9815 10.1458 10.1458 10.4087 10.4087 10.4952 10.4952 10.6750 10.6750 11.1074 11.1074 11.6748 11.6748 11.8479 11.8479 12.4558 12.4558 12.9178 12.9178 13.3167 13.3167 13.4427 13.4427 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099 0.2086 ( 11865 PWs) bands (ev): -18.8246 -18.8246 -18.7459 -18.7459 -18.6270 -18.6270 -18.5646 -18.5646 -3.6726 -3.6726 -3.5799 -3.5799 -3.5547 -3.5547 -3.5409 -3.5409 -3.5013 -3.5013 -3.4796 -3.4796 -3.4444 -3.4444 -3.3095 -3.3095 -2.8961 -2.8961 -2.7323 -2.7323 -2.6968 -2.6968 -2.6425 -2.6425 -2.5363 -2.5363 -2.4567 -2.4567 -2.4241 -2.4241 -2.3378 -2.3378 -1.5469 -1.5469 -1.4768 -1.4768 -1.3575 -1.3575 -1.3274 -1.3274 -1.2725 -1.2725 -1.2614 -1.2614 1.0330 1.0330 1.4883 1.4883 2.8945 2.8945 3.0631 3.0631 3.1928 3.1928 3.3245 3.3245 3.5803 3.5803 3.6863 3.6863 3.7728 3.7728 3.8136 3.8136 3.8958 3.8958 3.9856 3.9856 4.0084 4.0084 4.1557 4.1557 4.2414 4.2414 4.8372 4.8372 4.8967 4.8967 5.1184 5.1184 5.3687 5.3687 5.3878 5.3878 5.4630 5.4630 5.5661 5.5661 5.5985 5.5985 5.6506 5.6506 5.6999 5.6999 5.7700 5.7700 5.8708 5.8708 6.0279 6.0279 6.0549 6.0549 6.2220 6.2220 6.2732 6.2732 6.5165 6.5165 6.7453 6.7453 6.9878 6.9878 7.1486 7.1486 7.8601 7.8601 8.2443 8.2443 8.7557 8.7557 9.4701 9.4701 10.0103 10.0103 10.1189 10.1189 10.2262 10.2262 10.8295 10.8295 10.8875 10.8875 11.3185 11.3185 11.5205 11.5205 12.0123 12.0123 12.5092 12.5092 12.9546 12.9546 13.1342 13.1342 13.3735 13.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4198 0.0000 ( 11880 PWs) bands (ev): -18.8243 -18.8243 -18.7452 -18.7452 -18.6277 -18.6277 -18.5649 -18.5649 -3.6749 -3.6749 -3.5833 -3.5833 -3.5571 -3.5571 -3.5417 -3.5417 -3.4916 -3.4916 -3.4839 -3.4839 -3.4385 -3.4385 -3.3207 -3.3207 -2.9000 -2.9000 -2.7506 -2.7506 -2.6805 -2.6805 -2.6121 -2.6121 -2.5595 -2.5595 -2.4768 -2.4768 -2.4139 -2.4139 -2.3284 -2.3284 -1.5490 -1.5490 -1.4838 -1.4838 -1.3605 -1.3605 -1.3267 -1.3267 -1.2734 -1.2734 -1.2577 -1.2577 1.3047 1.3047 1.4130 1.4130 2.6996 2.6996 3.0827 3.0827 3.1879 3.1879 3.5610 3.5610 3.6115 3.6115 3.6866 3.6866 3.7077 3.7077 3.8498 3.8498 3.9142 3.9142 3.9683 3.9683 4.0761 4.0761 4.1158 4.1158 4.2015 4.2015 4.7189 4.7189 4.8967 4.8967 5.2443 5.2443 5.3540 5.3540 5.4009 5.4009 5.4189 5.4189 5.5534 5.5534 5.6222 5.6222 5.6298 5.6298 5.6986 5.6986 5.7858 5.7858 5.9617 5.9617 5.9768 5.9768 6.0047 6.0047 6.0896 6.0896 6.2381 6.2381 6.4134 6.4134 6.5049 6.5049 6.7723 6.7723 6.9523 6.9523 7.0967 7.0967 8.5617 8.5617 9.0346 9.0346 9.9190 9.9190 9.9790 9.9790 10.5692 10.5692 10.7239 10.7239 10.9921 10.9921 11.3798 11.3798 11.6908 11.6908 12.0518 12.0518 12.1024 12.1024 12.4568 12.4568 12.4792 12.4792 12.9366 12.9366 13.1979 13.1980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4198 0.2086 ( 11880 PWs) bands (ev): -18.8242 -18.8242 -18.7453 -18.7453 -18.6277 -18.6277 -18.5650 -18.5650 -3.6711 -3.6711 -3.5819 -3.5819 -3.5545 -3.5545 -3.5411 -3.5411 -3.4876 -3.4876 -3.4829 -3.4829 -3.4562 -3.4562 -3.3232 -3.3232 -2.8978 -2.8978 -2.7397 -2.7397 -2.6818 -2.6818 -2.6108 -2.6108 -2.5689 -2.5689 -2.4728 -2.4728 -2.4161 -2.4161 -2.3324 -2.3324 -1.5507 -1.5507 -1.4795 -1.4795 -1.3609 -1.3609 -1.3271 -1.3271 -1.2726 -1.2726 -1.2575 -1.2575 1.3053 1.3053 1.4391 1.4391 2.9017 2.9017 3.0850 3.0850 3.1917 3.1917 3.4095 3.4095 3.5780 3.5780 3.6133 3.6133 3.6876 3.6876 3.8710 3.8710 3.9004 3.9004 3.9481 3.9481 4.0809 4.0809 4.0943 4.0943 4.2375 4.2375 4.5993 4.5993 4.8778 4.8778 5.1886 5.1886 5.3556 5.3556 5.3865 5.3865 5.4089 5.4089 5.5707 5.5707 5.6216 5.6216 5.6528 5.6528 5.6753 5.6753 5.7296 5.7296 5.8226 5.8226 5.9732 5.9732 6.0281 6.0281 6.1003 6.1003 6.2209 6.2209 6.3921 6.3921 6.6569 6.6569 7.0181 7.0181 7.2380 7.2380 7.5722 7.5722 8.3697 8.3697 8.7491 8.7491 9.0828 9.0828 9.9914 9.9914 10.4176 10.4176 10.5490 10.5490 10.8980 10.8980 11.5114 11.5114 11.8927 11.8927 12.2850 12.2850 12.6687 12.6687 12.7273 12.7273 12.9160 12.9160 12.9564 12.9564 13.1815 13.1815 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11899 PWs) bands (ev): -18.8176 -18.8176 -18.7536 -18.7536 -18.6208 -18.6208 -18.5699 -18.5699 -3.6695 -3.6695 -3.5777 -3.5777 -3.5547 -3.5547 -3.5414 -3.5414 -3.5210 -3.5210 -3.4942 -3.4942 -3.4482 -3.4482 -3.3121 -3.3121 -2.8922 -2.8922 -2.7434 -2.7434 -2.7140 -2.7140 -2.6218 -2.6218 -2.5270 -2.5270 -2.4558 -2.4558 -2.4103 -2.4103 -2.3339 -2.3339 -1.5387 -1.5387 -1.4622 -1.4622 -1.4047 -1.4047 -1.3319 -1.3319 -1.2694 -1.2694 -1.2059 -1.2059 0.8377 0.8377 2.2562 2.2562 2.3345 2.3345 3.0770 3.0770 3.1896 3.1896 3.2432 3.2432 3.5779 3.5779 3.6688 3.6688 3.7424 3.7424 3.8057 3.8057 3.9175 3.9175 4.0053 4.0053 4.0335 4.0335 4.1190 4.1190 4.3234 4.3234 4.9774 4.9774 5.0940 5.0940 5.1453 5.1453 5.3446 5.3446 5.3600 5.3600 5.4612 5.4612 5.5479 5.5479 5.5991 5.5991 5.6329 5.6329 5.6914 5.6914 5.7269 5.7269 5.9612 5.9612 6.0377 6.0377 6.0859 6.0859 6.2401 6.2401 6.3272 6.3272 6.5713 6.5713 6.6903 6.6903 6.7816 6.7816 7.5988 7.5988 7.7890 7.7890 8.0390 8.0390 8.5012 8.5012 9.2293 9.2293 9.4360 9.4360 9.5719 9.5719 10.2714 10.2714 10.5321 10.5321 10.8507 10.8507 11.0975 11.0975 12.1663 12.1663 12.2262 12.2262 12.4338 12.4338 12.5905 12.5905 13.1751 13.1751 13.5453 13.5453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2086 ( 11874 PWs) bands (ev): -18.8174 -18.8174 -18.7539 -18.7539 -18.6204 -18.6204 -18.5701 -18.5701 -3.6679 -3.6679 -3.5787 -3.5787 -3.5560 -3.5560 -3.5412 -3.5412 -3.5260 -3.5260 -3.4908 -3.4908 -3.4415 -3.4415 -3.3252 -3.3252 -2.8883 -2.8883 -2.7452 -2.7452 -2.6858 -2.6858 -2.6378 -2.6378 -2.5218 -2.5218 -2.4736 -2.4736 -2.4059 -2.4059 -2.3358 -2.3358 -1.5392 -1.5392 -1.4621 -1.4621 -1.4028 -1.4028 -1.3333 -1.3333 -1.2693 -1.2693 -1.2056 -1.2056 1.0311 1.0311 1.5615 1.5615 2.9649 2.9649 3.0744 3.0744 3.1754 3.1754 3.4269 3.4269 3.5797 3.5797 3.6706 3.6706 3.7626 3.7626 3.8221 3.8221 3.9089 3.9089 3.9754 3.9754 4.0260 4.0260 4.1234 4.1234 4.2248 4.2248 4.8895 4.8895 4.9614 4.9614 5.0919 5.0919 5.2829 5.2829 5.3653 5.3653 5.4456 5.4456 5.5325 5.5325 5.6175 5.6175 5.6335 5.6335 5.6653 5.6653 5.7562 5.7562 5.9311 5.9311 6.0152 6.0152 6.0762 6.0762 6.2394 6.2394 6.2950 6.2950 6.5728 6.5728 6.7305 6.7305 6.8143 6.8143 7.6256 7.6256 7.8111 7.8111 7.9487 7.9487 8.6561 8.6561 8.8904 8.8904 9.6440 9.6440 9.8053 9.8053 10.1970 10.1970 10.8218 10.8218 10.9876 10.9876 11.4626 11.4626 11.8168 11.8168 12.0980 12.0980 12.3392 12.3392 12.4105 12.4105 13.4116 13.4116 13.5931 13.5931 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 0.0797 0.0797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.0000 ( 11866 PWs) bands (ev): -18.8171 -18.8171 -18.7532 -18.7532 -18.6212 -18.6212 -18.5703 -18.5703 -3.6683 -3.6683 -3.5810 -3.5810 -3.5591 -3.5591 -3.5377 -3.5377 -3.5130 -3.5130 -3.4953 -3.4953 -3.4453 -3.4453 -3.3262 -3.3262 -2.8948 -2.8948 -2.7324 -2.7324 -2.7227 -2.7227 -2.6065 -2.6065 -2.5446 -2.5446 -2.4505 -2.4505 -2.4215 -2.4215 -2.3303 -2.3303 -1.5390 -1.5390 -1.4676 -1.4676 -1.4094 -1.4094 -1.3326 -1.3326 -1.2678 -1.2678 -1.2042 -1.2042 1.0343 1.0343 2.0465 2.0465 2.4737 2.4737 3.0560 3.0560 3.1985 3.1985 3.3212 3.3212 3.5883 3.5883 3.6937 3.6937 3.7819 3.7819 3.8519 3.8519 3.9261 3.9261 4.0064 4.0064 4.0568 4.0568 4.1595 4.1595 4.2446 4.2446 4.8946 4.8946 4.9529 4.9529 5.1517 5.1517 5.2511 5.2511 5.3521 5.3521 5.4448 5.4448 5.5432 5.5432 5.5821 5.5821 5.6547 5.6547 5.6892 5.6892 5.7666 5.7666 5.9216 5.9216 5.9670 5.9670 6.0384 6.0384 6.1966 6.1966 6.2685 6.2685 6.4930 6.4930 6.6352 6.6352 6.7808 6.7808 7.1093 7.1093 7.7808 7.7808 7.9018 7.9018 8.3031 8.3031 9.4137 9.4137 9.7392 9.7392 10.5250 10.5250 10.5524 10.5524 10.8153 10.8153 11.1194 11.1194 11.3802 11.3802 11.7391 11.7391 11.9776 11.9776 12.3243 12.3243 13.0137 13.0137 13.4525 13.4525 13.5943 13.5943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099 0.2086 ( 11870 PWs) bands (ev): -18.8170 -18.8170 -18.7533 -18.7533 -18.6210 -18.6210 -18.5705 -18.5705 -3.6667 -3.6667 -3.5819 -3.5819 -3.5601 -3.5601 -3.5379 -3.5379 -3.5185 -3.5185 -3.4896 -3.4896 -3.4456 -3.4456 -3.3329 -3.3329 -2.8937 -2.8937 -2.7540 -2.7540 -2.6745 -2.6745 -2.6185 -2.6185 -2.5396 -2.5396 -2.4807 -2.4807 -2.4052 -2.4052 -2.3323 -2.3323 -1.5403 -1.5403 -1.4663 -1.4663 -1.4087 -1.4087 -1.3331 -1.3331 -1.2679 -1.2679 -1.2038 -1.2038 1.1926 1.1926 1.6311 1.6311 2.9053 2.9053 3.0663 3.0663 3.2007 3.2007 3.3543 3.3543 3.5823 3.5823 3.6963 3.6963 3.7771 3.7771 3.8354 3.8354 3.9186 3.9186 3.9784 3.9784 4.0040 4.0040 4.1090 4.1090 4.2289 4.2289 4.7605 4.7605 4.9318 4.9318 5.1156 5.1156 5.2878 5.2878 5.3679 5.3679 5.4325 5.4325 5.5473 5.5473 5.5923 5.5923 5.6204 5.6204 5.6907 5.6907 5.7821 5.7821 5.8887 5.8887 5.9986 5.9986 6.0471 6.0471 6.2135 6.2135 6.2653 6.2653 6.4905 6.4905 6.6852 6.6852 6.8076 6.8076 7.0818 7.0818 7.5174 7.5174 8.0966 8.0966 8.3224 8.3224 9.5284 9.5284 9.8969 9.8969 10.1741 10.1741 10.7129 10.7129 10.9014 10.9014 11.0546 11.0546 11.4159 11.4159 11.9480 11.9480 12.2207 12.2207 12.7116 12.7116 12.7951 12.7951 12.9283 12.9283 13.4155 13.4155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4198 0.0000 ( 11882 PWs) bands (ev): -18.8167 -18.8167 -18.7527 -18.7527 -18.6216 -18.6216 -18.5708 -18.5708 -3.6670 -3.6670 -3.5838 -3.5838 -3.5598 -3.5598 -3.5367 -3.5367 -3.5069 -3.5069 -3.4944 -3.4944 -3.4429 -3.4429 -3.3411 -3.3411 -2.8954 -2.8954 -2.7355 -2.7355 -2.7157 -2.7157 -2.5987 -2.5987 -2.5587 -2.5587 -2.4500 -2.4500 -2.4261 -2.4261 -2.3277 -2.3277 -1.5395 -1.5395 -1.4727 -1.4727 -1.4142 -1.4142 -1.3332 -1.3332 -1.2664 -1.2664 -1.2025 -1.2025 1.4505 1.4505 1.6094 1.6094 2.6461 2.6461 3.0467 3.0467 3.2010 3.2010 3.5585 3.5585 3.5921 3.5921 3.7092 3.7092 3.7539 3.7539 3.8328 3.8328 3.9262 3.9262 3.9818 3.9818 4.0488 4.0488 4.1416 4.1416 4.1887 4.1887 4.6739 4.6739 4.9326 4.9326 5.1811 5.1811 5.2682 5.2682 5.3672 5.3672 5.4395 5.4395 5.5361 5.5361 5.5616 5.5616 5.6527 5.6527 5.7031 5.7031 5.7803 5.7803 5.9261 5.9261 5.9588 5.9588 5.9919 5.9919 6.0702 6.0702 6.2255 6.2255 6.3104 6.3104 6.4269 6.4269 6.8228 6.8228 7.1148 7.1148 7.2232 7.2232 8.0264 8.0264 8.4978 8.4978 9.8998 9.8998 9.9915 9.9915 10.1116 10.1116 10.3410 10.3410 11.4583 11.4583 11.8297 11.8297 11.9546 11.9546 11.9734 11.9734 12.3970 12.3970 12.6402 12.6402 12.9279 12.9279 13.1258 13.1258 13.1613 13.1613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4198 0.2086 ( 11854 PWs) bands (ev): -18.8166 -18.8166 -18.7527 -18.7527 -18.6216 -18.6216 -18.5709 -18.5709 -3.6652 -3.6652 -3.5846 -3.5846 -3.5607 -3.5607 -3.5366 -3.5366 -3.5126 -3.5126 -3.4885 -3.4885 -3.4494 -3.4494 -3.3421 -3.3421 -2.8964 -2.8964 -2.7608 -2.7608 -2.6654 -2.6654 -2.6025 -2.6025 -2.5576 -2.5576 -2.4867 -2.4867 -2.4033 -2.4033 -2.3296 -2.3296 -1.5416 -1.5416 -1.4702 -1.4702 -1.4145 -1.4145 -1.3329 -1.3329 -1.2667 -1.2667 -1.2018 -1.2018 1.4467 1.4467 1.6309 1.6309 2.8158 2.8158 3.0422 3.0422 3.1912 3.1912 3.4154 3.4154 3.5734 3.5734 3.6533 3.6533 3.7177 3.7177 3.8554 3.8554 3.8785 3.8785 3.9835 3.9835 4.0404 4.0404 4.1562 4.1562 4.2447 4.2447 4.6302 4.6302 4.9210 4.9210 5.1519 5.1519 5.2752 5.2752 5.3823 5.3823 5.4230 5.4230 5.5524 5.5524 5.5878 5.5878 5.6377 5.6377 5.6733 5.6733 5.7397 5.7397 5.8896 5.8896 5.9465 5.9465 6.0204 6.0204 6.0871 6.0871 6.2283 6.2283 6.3337 6.3337 6.6320 6.6320 6.8209 6.8209 6.9949 6.9949 7.5041 7.5041 7.9758 7.9758 8.2102 8.2102 9.6375 9.6375 9.7597 9.7597 10.6075 10.6075 10.7435 10.7435 11.2287 11.2287 11.7375 11.7375 12.0047 12.0047 12.1204 12.1204 12.3806 12.3806 12.5941 12.5941 12.8458 12.8458 13.2602 13.2602 13.4009 13.4009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11851 PWs) bands (ev): -18.7977 -18.7977 -18.7732 -18.7732 -18.6049 -18.6049 -18.5855 -18.5855 -3.6414 -3.6414 -3.5894 -3.5894 -3.5727 -3.5727 -3.5589 -3.5589 -3.5268 -3.5268 -3.5156 -3.5156 -3.4298 -3.4298 -3.3783 -3.3783 -2.8601 -2.8601 -2.7982 -2.7982 -2.6534 -2.6534 -2.5833 -2.5833 -2.5488 -2.5488 -2.5040 -2.5040 -2.3710 -2.3710 -2.3390 -2.3390 -1.5152 -1.5152 -1.4698 -1.4698 -1.4219 -1.4219 -1.3831 -1.3831 -1.2054 -1.2054 -1.1792 -1.1792 1.3199 1.3199 1.8904 1.8904 2.7718 2.7718 3.1351 3.1351 3.2728 3.2728 3.4232 3.4232 3.5566 3.5566 3.6680 3.6680 3.7342 3.7342 3.9161 3.9161 3.9743 3.9743 3.9878 3.9878 4.0101 4.0101 4.0409 4.0409 4.3685 4.3685 4.8149 4.8149 4.9567 4.9567 5.0093 5.0093 5.1655 5.1655 5.3066 5.3066 5.3742 5.3742 5.4875 5.4875 5.5862 5.5862 5.6228 5.6228 5.6968 5.6968 5.7229 5.7229 5.8909 5.8909 5.9419 5.9419 6.0916 6.0916 6.1328 6.1328 6.2871 6.2871 6.3570 6.3570 6.5924 6.5924 6.6392 6.6392 7.1892 7.1892 7.6196 7.6196 7.7091 7.7091 7.9205 7.9205 9.6517 9.6517 9.8552 9.8552 9.9915 9.9915 10.5585 10.5585 10.8070 10.8070 10.9919 10.9919 11.7447 11.7447 11.9525 11.9525 11.9983 11.9983 12.2227 12.2227 13.0153 13.0153 13.3896 13.3896 13.7272 13.7272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2086 ( 11865 PWs) bands (ev): -18.7976 -18.7976 -18.7733 -18.7733 -18.6048 -18.6048 -18.5856 -18.5856 -3.6412 -3.6412 -3.5893 -3.5893 -3.5720 -3.5720 -3.5597 -3.5597 -3.5296 -3.5296 -3.5149 -3.5149 -3.4316 -3.4316 -3.3851 -3.3851 -2.8536 -2.8536 -2.7932 -2.7932 -2.6489 -2.6489 -2.6154 -2.6154 -2.5230 -2.5230 -2.5078 -2.5078 -2.3663 -2.3663 -2.3378 -2.3378 -1.5149 -1.5149 -1.4693 -1.4693 -1.4220 -1.4220 -1.3832 -1.3832 -1.2055 -1.2055 -1.1781 -1.1781 1.4228 1.4228 1.6923 1.6923 3.0062 3.0062 3.1868 3.1868 3.2989 3.2989 3.4362 3.4362 3.5522 3.5522 3.6482 3.6482 3.7073 3.7073 3.8530 3.8530 3.9475 3.9475 3.9879 3.9879 4.0130 4.0130 4.0218 4.0218 4.3296 4.3296 4.6897 4.6897 4.9484 4.9484 5.0038 5.0038 5.1497 5.1497 5.3100 5.3100 5.3644 5.3644 5.4593 5.4593 5.5837 5.5837 5.6188 5.6188 5.6379 5.6379 5.7018 5.7018 5.8693 5.8693 5.9303 5.9303 6.1106 6.1106 6.1390 6.1390 6.2338 6.2338 6.3150 6.3150 6.5842 6.5842 6.6602 6.6602 7.5658 7.5658 7.7253 7.7253 7.8559 7.8559 8.2797 8.2797 8.8380 8.8380 9.4214 9.4214 10.0849 10.0849 10.5220 10.5220 10.7842 10.7842 10.9560 10.9560 12.1036 12.1036 12.3093 12.3093 12.3667 12.3667 12.6795 12.6795 13.1450 13.1450 13.3023 13.3023 13.4978 13.4978 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 0.8029 0.8029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.0000 ( 11848 PWs) bands (ev): -18.7972 -18.7972 -18.7728 -18.7728 -18.6053 -18.6053 -18.5859 -18.5859 -3.6397 -3.6397 -3.5931 -3.5931 -3.5707 -3.5707 -3.5564 -3.5564 -3.5233 -3.5233 -3.5099 -3.5099 -3.4306 -3.4306 -3.3826 -3.3826 -2.8613 -2.8613 -2.7954 -2.7954 -2.6716 -2.6716 -2.6066 -2.6066 -2.5326 -2.5326 -2.4867 -2.4867 -2.3765 -2.3765 -2.3400 -2.3400 -1.5166 -1.5166 -1.4732 -1.4732 -1.4278 -1.4278 -1.3857 -1.3857 -1.2036 -1.2036 -1.1773 -1.1773 1.4966 1.4966 2.0545 2.0545 2.5190 2.5190 2.9373 2.9373 3.3637 3.3637 3.4766 3.4766 3.6029 3.6029 3.6944 3.6944 3.7837 3.7837 3.8732 3.8732 3.9627 3.9627 4.0180 4.0180 4.0336 4.0336 4.0564 4.0564 4.3303 4.3303 4.7021 4.7021 4.9387 4.9387 5.0384 5.0384 5.1850 5.1850 5.3060 5.3060 5.3830 5.3830 5.4580 5.4580 5.5617 5.5617 5.6607 5.6607 5.7035 5.7035 5.7556 5.7556 5.8320 5.8320 5.8795 5.8795 6.0295 6.0295 6.1169 6.1169 6.2515 6.2515 6.3080 6.3080 6.4851 6.4851 6.5160 6.5160 7.3734 7.3734 7.5547 7.5547 7.7110 7.7110 7.9662 7.9662 9.2095 9.2095 9.9069 9.9069 10.1589 10.1589 10.4815 10.4815 10.9452 10.9452 11.2463 11.2463 11.9729 11.9729 12.1844 12.1844 12.3682 12.3682 12.5367 12.5367 13.3776 13.3776 13.5880 13.5880 13.7405 13.7405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099 0.2086 ( 11870 PWs) bands (ev): -18.7972 -18.7972 -18.7728 -18.7728 -18.6053 -18.6053 -18.5860 -18.5860 -3.6405 -3.6405 -3.5931 -3.5931 -3.5712 -3.5712 -3.5575 -3.5575 -3.5265 -3.5265 -3.5108 -3.5108 -3.4308 -3.4308 -3.3848 -3.3848 -2.8629 -2.8629 -2.8039 -2.8039 -2.6441 -2.6441 -2.5997 -2.5997 -2.5403 -2.5403 -2.5033 -2.5033 -2.3677 -2.3677 -2.3374 -2.3374 -1.5164 -1.5164 -1.4727 -1.4727 -1.4283 -1.4283 -1.3855 -1.3855 -1.2041 -1.2041 -1.1767 -1.1767 1.5862 1.5862 1.8489 1.8489 2.7651 2.7651 2.9448 2.9448 3.3449 3.3449 3.4718 3.4718 3.5898 3.5898 3.6738 3.6738 3.7407 3.7407 3.8146 3.8146 3.9428 3.9428 4.0099 4.0099 4.0375 4.0375 4.0673 4.0673 4.3520 4.3520 4.6677 4.6677 4.9350 4.9350 5.0618 5.0618 5.1703 5.1703 5.3247 5.3247 5.3787 5.3787 5.4524 5.4524 5.5677 5.5677 5.6212 5.6212 5.6885 5.6885 5.7423 5.7423 5.8472 5.8472 5.9208 5.9208 6.0516 6.0516 6.1321 6.1321 6.2503 6.2503 6.3064 6.3064 6.4950 6.4950 6.5697 6.5697 7.0600 7.0600 7.2649 7.2649 7.9439 7.9439 8.1197 8.1197 9.5821 9.5821 9.7198 9.7198 10.2179 10.2179 10.7459 10.7459 11.1031 11.1031 11.4210 11.4210 11.6829 11.6829 11.8086 11.8086 12.5555 12.5555 12.6997 12.6997 13.0015 13.0015 13.3634 13.3634 13.5465 13.5465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4198 0.0000 ( 11848 PWs) bands (ev): -18.7968 -18.7968 -18.7723 -18.7723 -18.6058 -18.6058 -18.5864 -18.5864 -3.6377 -3.6377 -3.5954 -3.5954 -3.5695 -3.5695 -3.5540 -3.5540 -3.5201 -3.5201 -3.5046 -3.5046 -3.4306 -3.4306 -3.3880 -3.3880 -2.8600 -2.8600 -2.7913 -2.7913 -2.6899 -2.6899 -2.6296 -2.6296 -2.5175 -2.5175 -2.4714 -2.4714 -2.3817 -2.3817 -2.3413 -2.3413 -1.5184 -1.5184 -1.4763 -1.4763 -1.4335 -1.4335 -1.3884 -1.3884 -1.2018 -1.2018 -1.1755 -1.1755 1.8533 1.8533 2.1007 2.1007 2.3523 2.3523 2.6503 2.6503 3.4160 3.4160 3.5273 3.5273 3.6355 3.6355 3.7217 3.7217 3.7745 3.7745 3.8413 3.8413 3.9465 3.9465 4.0336 4.0336 4.0520 4.0520 4.0957 4.0957 4.3481 4.3481 4.6121 4.6121 4.9317 4.9317 5.0620 5.0620 5.1947 5.1947 5.3071 5.3071 5.4094 5.4094 5.4469 5.4469 5.5635 5.5635 5.6712 5.6712 5.7114 5.7114 5.7340 5.7340 5.7938 5.7938 5.8517 5.8517 5.9655 5.9655 6.1135 6.1135 6.1569 6.1569 6.2467 6.2467 6.2901 6.2901 6.3496 6.3496 7.6024 7.6024 7.6609 7.6609 7.8657 7.8657 7.9796 7.9796 9.4690 9.4690 9.5156 9.5156 9.6505 9.6505 9.7649 9.7649 12.1160 12.1160 12.1236 12.1236 12.3881 12.3881 12.5403 12.5403 12.8459 12.8459 12.8972 12.8972 13.1650 13.1650 13.4129 13.4129 13.4329 13.4329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4198 0.2086 ( 11864 PWs) bands (ev): -18.7968 -18.7968 -18.7724 -18.7724 -18.6058 -18.6058 -18.5864 -18.5864 -3.6389 -3.6389 -3.5961 -3.5961 -3.5706 -3.5706 -3.5556 -3.5556 -3.5238 -3.5238 -3.5074 -3.5074 -3.4283 -3.4283 -3.3868 -3.3868 -2.8690 -2.8690 -2.8138 -2.8138 -2.6404 -2.6404 -2.5962 -2.5962 -2.5440 -2.5440 -2.5033 -2.5033 -2.3681 -2.3681 -2.3372 -2.3372 -1.5181 -1.5181 -1.4758 -1.4758 -1.4345 -1.4345 -1.3878 -1.3878 -1.2027 -1.2027 -1.1753 -1.1753 1.8538 1.8538 2.1089 2.1089 2.4132 2.4132 2.6469 2.6469 3.3859 3.3859 3.4949 3.4949 3.5956 3.5956 3.6778 3.6778 3.7490 3.7490 3.8344 3.8344 3.9503 3.9503 4.0351 4.0351 4.0543 4.0543 4.1120 4.1120 4.3979 4.3979 4.6427 4.6427 4.9363 4.9363 5.0951 5.0951 5.1798 5.1798 5.3392 5.3392 5.3936 5.3936 5.4474 5.4474 5.5763 5.5763 5.6587 5.6587 5.6778 5.6778 5.7574 5.7574 5.8148 5.8148 5.8834 5.8834 6.0096 6.0096 6.1332 6.1332 6.1818 6.1818 6.2704 6.2704 6.3200 6.3200 6.4419 6.4419 7.1198 7.1198 7.3755 7.3755 7.5836 7.5836 7.7871 7.7871 9.9782 9.9782 10.0238 10.0238 10.5195 10.5195 10.5555 10.5555 11.4922 11.4922 11.6025 11.6025 12.0288 12.0288 12.1491 12.1491 12.5011 12.5011 12.6522 12.6522 12.7723 12.7723 12.9624 12.9624 13.6600 13.6600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.8571 ev ! total energy = -980.49019296 Ry Harris-Foulkes estimate = -980.49019297 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.88886820 Ry hartree contribution = 189.69432193 Ry xc contribution = -332.50549764 Ry ewald contribution = -650.79000169 Ry smearing contrib. (-TS) = -0.00014736 Ry convergence has been achieved in 21 iterations Writing output data file Rb2TlAu3.save init_run : 7.16s CPU 7.65s WALL ( 1 calls) electrons : 389.25s CPU 403.02s WALL ( 1 calls) Called by init_run: wfcinit : 5.87s CPU 6.09s WALL ( 1 calls) potinit : 0.26s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 328.44s CPU 331.34s WALL ( 22 calls) sum_band : 51.72s CPU 57.32s WALL ( 22 calls) v_of_rho : 0.43s CPU 0.42s WALL ( 22 calls) v_h : 0.04s CPU 0.04s WALL ( 22 calls) v_xc : 0.40s CPU 0.39s WALL ( 22 calls) newd : 8.50s CPU 13.96s WALL ( 22 calls) mix_rho : 0.30s CPU 0.31s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.09s WALL ( 810 calls) cegterg : 308.75s CPU 311.46s WALL ( 396 calls) Called by sum_band: sum_band:bec : 5.88s CPU 5.87s WALL ( 396 calls) addusdens : 6.70s CPU 12.03s WALL ( 22 calls) Called by *egterg: h_psi : 176.54s CPU 178.36s WALL ( 1768 calls) s_psi : 26.74s CPU 26.65s WALL ( 1768 calls) g_psi : 0.35s CPU 0.37s WALL ( 1354 calls) cdiaghg : 68.82s CPU 69.86s WALL ( 1732 calls) cegterg:over : 14.46s CPU 14.39s WALL ( 1354 calls) cegterg:upda : 11.82s CPU 11.78s WALL ( 1354 calls) cegterg:last : 4.67s CPU 4.64s WALL ( 396 calls) cdiaghg:chol : 4.17s CPU 4.48s WALL ( 1732 calls) cdiaghg:inve : 3.54s CPU 3.51s WALL ( 1732 calls) cdiaghg:para : 6.27s CPU 6.35s WALL ( 3464 calls) Called by h_psi: h_psi:vloc : 133.98s CPU 135.35s WALL ( 1768 calls) h_psi:vnl : 41.69s CPU 42.00s WALL ( 1768 calls) add_vuspsi : 22.60s CPU 22.91s WALL ( 1768 calls) General routines calbec : 26.59s CPU 26.56s WALL ( 2164 calls) fft : 1.08s CPU 1.09s WALL ( 676 calls) ffts : 0.06s CPU 0.06s WALL ( 176 calls) fftw : 146.06s CPU 147.58s WALL ( 728896 calls) interpolate : 0.30s CPU 0.30s WALL ( 176 calls) Parallel routines fft_scatter : 46.10s CPU 46.64s WALL ( 729748 calls) PWSCF : 6m44.02s CPU 7m 2.78s WALL This run was terminated on: 20:13:32 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=