Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:50 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 62 54 15 3194 2595 375 Max 63 55 16 3199 2613 380 Sum 2249 1965 545 115057 93707 13549 bravais-lattice index = 14 lattice parameter (alat) = 9.1727 a.u. unit-cell volume = 2222.3094 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.172730 celldm(2)= 1.596621 celldm(3)= 1.803461 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 1.596621 0.000000 ) a(3) = ( 0.000000 0.000000 1.803461 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.626323 -0.000000 ) b(3) = ( 0.000000 0.000000 0.554489 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7983107 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9017305 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7983107 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9017305 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1848298), wk = 0.0444444 k( 3) = ( 0.0000000 0.2087742 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2087742 0.1848298), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1848298), wk = 0.0444444 k( 7) = ( 0.2000000 0.2087742 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2087742 0.1848298), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1848298), wk = 0.0444444 k( 11) = ( 0.4000000 0.2087742 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2087742 0.1848298), wk = 0.0888889 k( 13) = ( -0.2000000 0.0000000 0.1848298), wk = 0.0444444 k( 14) = ( -0.2000000 -0.2087742 0.1848298), wk = 0.0888889 k( 15) = ( -0.4000000 0.0000000 0.1848298), wk = 0.0444444 k( 16) = ( -0.4000000 -0.2087742 0.1848298), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 -0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 16) = ( -0.4000000 -0.3333333 0.3333333), wk = 0.0888889 Dense grid: 115057 G-vectors FFT dimensions: ( 45, 72, 80) Smooth grid: 93707 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 668, 144) NL pseudopotentials 2.08 Mb ( 334, 408) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3199) G-vector shells 0.01 Mb ( 1549) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.87 Mb ( 668, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.79 Mb ( 408, 2, 144) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 119.98961, renormalised to 120.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 66.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 5.5 total cpu time spent up to now is 32.8 secs total energy = -917.32959709 Ry Harris-Foulkes estimate = -917.48897310 Ry estimated scf accuracy < 0.21270570 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 4.6 total cpu time spent up to now is 50.0 secs total energy = -917.25625039 Ry Harris-Foulkes estimate = -917.49886253 Ry estimated scf accuracy < 1.00596402 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 5.0 total cpu time spent up to now is 71.9 secs total energy = -888.72888166 Ry Harris-Foulkes estimate = -922.42529735 Ry estimated scf accuracy < 29908.56237147 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 6.1 total cpu time spent up to now is 93.0 secs total energy = -917.38155740 Ry Harris-Foulkes estimate = -917.19433352 Ry estimated scf accuracy < 0.09615776 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 1.5 total cpu time spent up to now is 101.8 secs total energy = -917.41847837 Ry Harris-Foulkes estimate = -917.38806232 Ry estimated scf accuracy < 0.13777389 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 111.6 secs total energy = -917.41243608 Ry Harris-Foulkes estimate = -917.43279757 Ry estimated scf accuracy < 1.27535293 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 121.3 secs total energy = -917.42394171 Ry Harris-Foulkes estimate = -917.42404693 Ry estimated scf accuracy < 0.12561420 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 129.9 secs total energy = -917.42384488 Ry Harris-Foulkes estimate = -917.42401626 Ry estimated scf accuracy < 0.11464296 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.4 secs total energy = -917.42326394 Ry Harris-Foulkes estimate = -917.42432548 Ry estimated scf accuracy < 0.14865957 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 147.5 secs total energy = -917.42361647 Ry Harris-Foulkes estimate = -917.42372346 Ry estimated scf accuracy < 0.09108994 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 156.1 secs total energy = -917.42353267 Ry Harris-Foulkes estimate = -917.42362569 Ry estimated scf accuracy < 0.07945302 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 164.6 secs total energy = -917.42216230 Ry Harris-Foulkes estimate = -917.42353610 Ry estimated scf accuracy < 0.07132648 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 173.2 secs total energy = -917.42277493 Ry Harris-Foulkes estimate = -917.42279699 Ry estimated scf accuracy < 0.00044041 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 182.6 secs total energy = -917.42280238 Ry Harris-Foulkes estimate = -917.42280368 Ry estimated scf accuracy < 0.00013968 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 191.2 secs total energy = -917.42280353 Ry Harris-Foulkes estimate = -917.42280386 Ry estimated scf accuracy < 0.00001227 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.9 total cpu time spent up to now is 200.2 secs total energy = -917.42280378 Ry Harris-Foulkes estimate = -917.42280381 Ry estimated scf accuracy < 0.00000159 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.6 total cpu time spent up to now is 209.9 secs total energy = -917.42280385 Ry Harris-Foulkes estimate = -917.42280386 Ry estimated scf accuracy < 0.00000042 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 2.4 total cpu time spent up to now is 219.4 secs total energy = -917.42280387 Ry Harris-Foulkes estimate = -917.42280387 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 2.7 total cpu time spent up to now is 229.6 secs total energy = -917.42280388 Ry Harris-Foulkes estimate = -917.42280388 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-12, avg # of iterations = 1.9 total cpu time spent up to now is 238.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11703 PWs) bands (ev): -3.9116 -3.9116 -3.9114 -3.9114 -3.9056 -3.9056 -3.8820 -3.8820 -3.8783 -3.8783 -3.8748 -3.8748 -3.8717 -3.8717 -3.8712 -3.8712 -3.1220 -3.1220 -2.5160 -2.5160 -2.4889 -2.4889 -2.4174 -2.4174 -1.7767 -1.7767 -1.7712 -1.7712 -1.7659 -1.7659 -1.7287 -1.7287 -1.7061 -1.7061 -1.6934 -1.6934 -1.6768 -1.6768 -1.6674 -1.6674 -1.6605 -1.6605 -1.6554 -1.6554 -1.6227 -1.6227 -1.4812 -1.4812 1.4971 1.4971 2.3354 2.3354 2.7537 2.7537 2.7779 2.7779 3.3431 3.3431 3.5391 3.5391 3.5637 3.5637 3.7355 3.7355 3.7744 3.7744 3.7888 3.7888 3.9208 3.9208 3.9216 3.9216 4.0160 4.0160 4.1249 4.1249 4.3349 4.3349 4.4377 4.4377 4.5084 4.5084 4.5760 4.5760 4.6068 4.6068 4.6387 4.6387 4.7699 4.7699 4.7918 4.7918 4.9792 4.9792 5.0826 5.0826 5.2318 5.2318 5.7496 5.7496 5.9550 5.9550 6.0718 6.0718 6.7850 6.7850 7.3131 7.3131 7.6007 7.6007 7.6588 7.6588 8.0738 8.0738 8.1624 8.1624 8.3354 8.3354 8.5915 8.5915 9.3188 9.3188 9.3273 9.3273 10.1356 10.1356 10.4196 10.4196 10.4799 10.4799 11.1886 11.1886 11.2670 11.2670 11.5469 11.5469 11.9863 11.9863 12.1069 12.1069 12.2604 12.2604 12.4318 12.4318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1848 ( 11706 PWs) bands (ev): -3.9111 -3.9111 -3.9107 -3.9107 -3.9017 -3.9017 -3.8905 -3.8905 -3.8760 -3.8760 -3.8744 -3.8744 -3.8714 -3.8714 -3.8711 -3.8711 -3.0104 -3.0104 -2.7427 -2.7427 -2.4162 -2.4162 -2.4078 -2.4078 -1.7750 -1.7750 -1.7722 -1.7722 -1.7533 -1.7533 -1.7340 -1.7340 -1.7052 -1.7052 -1.6984 -1.6984 -1.6775 -1.6775 -1.6710 -1.6710 -1.6536 -1.6536 -1.6515 -1.6515 -1.5896 -1.5896 -1.5160 -1.5160 1.7574 1.7574 2.2318 2.2318 2.5138 2.5138 2.5627 2.5627 3.4474 3.4474 3.5213 3.5213 3.5990 3.5990 3.6906 3.6906 3.8696 3.8696 3.8992 3.8992 3.9645 3.9645 4.0106 4.0106 4.0872 4.0872 4.1630 4.1630 4.3345 4.3345 4.4200 4.4200 4.5024 4.5024 4.5623 4.5623 4.5892 4.5892 4.6016 4.6016 4.8052 4.8052 4.8337 4.8337 4.8892 4.8892 5.0143 5.0143 5.4940 5.4940 5.7636 5.7636 6.0321 6.0321 6.1792 6.1792 6.5621 6.5621 6.8045 6.8045 7.6103 7.6103 7.7755 7.7755 8.1351 8.1351 8.2334 8.2334 8.3496 8.3496 8.5861 8.5861 8.9752 8.9752 9.2265 9.2265 9.9627 9.9627 10.4527 10.4527 10.8894 10.8894 11.0173 11.0173 11.1500 11.1500 11.3014 11.3014 11.5930 11.5930 11.9419 11.9419 12.2025 12.2025 12.3952 12.3952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.0000 ( 11710 PWs) bands (ev): -3.9173 -3.9173 -3.9152 -3.9152 -3.8928 -3.8928 -3.8829 -3.8829 -3.8783 -3.8783 -3.8763 -3.8763 -3.8719 -3.8719 -3.8716 -3.8716 -2.9831 -2.9831 -2.6806 -2.6806 -2.4716 -2.4716 -2.4159 -2.4159 -1.7696 -1.7696 -1.7638 -1.7638 -1.7577 -1.7577 -1.7330 -1.7330 -1.7154 -1.7154 -1.7014 -1.7014 -1.6802 -1.6802 -1.6726 -1.6726 -1.6606 -1.6606 -1.6516 -1.6516 -1.6074 -1.6074 -1.5255 -1.5255 1.5313 1.5313 1.9369 1.9369 2.6244 2.6244 3.2459 3.2459 3.5119 3.5119 3.5463 3.5463 3.6486 3.6486 3.7257 3.7257 3.8000 3.8000 3.8241 3.8241 3.8870 3.8870 3.9426 3.9426 4.0074 4.0074 4.1724 4.1724 4.2390 4.2390 4.4644 4.4644 4.5029 4.5029 4.5338 4.5338 4.6186 4.6186 4.6726 4.6726 4.6925 4.6925 4.7647 4.7647 4.8253 4.8253 4.9641 4.9641 5.3114 5.3114 6.1834 6.1834 6.2509 6.2509 6.6549 6.6549 6.8400 6.8400 7.1364 7.1364 7.5063 7.5063 7.6059 7.6059 7.7970 7.7970 7.9779 7.9779 8.0289 8.0289 8.2106 8.2106 9.0882 9.0882 9.1676 9.1676 9.9558 9.9558 10.1912 10.1912 10.5104 10.5104 10.6074 10.6074 10.8965 10.8965 11.2173 11.2173 11.8597 11.8597 12.1282 12.1282 12.4101 12.4101 12.7284 12.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088 0.1848 ( 11680 PWs) bands (ev): -3.9151 -3.9151 -3.9142 -3.9142 -3.8922 -3.8922 -3.8867 -3.8867 -3.8786 -3.8786 -3.8776 -3.8776 -3.8717 -3.8717 -3.8715 -3.8715 -2.8929 -2.8929 -2.7200 -2.7200 -2.5045 -2.5045 -2.4486 -2.4486 -1.7672 -1.7672 -1.7636 -1.7636 -1.7529 -1.7529 -1.7399 -1.7399 -1.7072 -1.7072 -1.6976 -1.6976 -1.6786 -1.6786 -1.6727 -1.6727 -1.6578 -1.6578 -1.6535 -1.6535 -1.6040 -1.6040 -1.5589 -1.5589 1.6431 1.6431 1.8289 1.8289 2.7184 2.7184 3.0167 3.0167 3.5136 3.5136 3.5712 3.5712 3.6726 3.6726 3.7306 3.7306 3.7973 3.7973 3.8330 3.8330 3.9077 3.9077 3.9970 3.9970 4.1098 4.1098 4.2320 4.2320 4.3410 4.3410 4.4484 4.4484 4.4914 4.4914 4.5315 4.5315 4.6064 4.6064 4.6567 4.6567 4.6969 4.6969 4.7422 4.7422 5.0118 5.0118 5.1151 5.1151 5.3320 5.3320 5.9794 5.9794 6.2735 6.2735 6.4367 6.4367 6.7308 6.7308 6.9443 6.9443 7.2519 7.2519 7.5011 7.5011 7.6631 7.6631 7.8263 7.8263 8.1072 8.1072 8.1460 8.1460 9.3135 9.3135 9.5220 9.5220 9.9744 9.9744 10.3162 10.3162 10.6079 10.6079 10.8059 10.8059 10.9245 10.9245 11.4824 11.4824 11.9901 11.9901 12.1050 12.1050 12.5531 12.5531 12.7310 12.7310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11710 PWs) bands (ev): -3.9135 -3.9135 -3.9112 -3.9112 -3.8996 -3.8996 -3.8925 -3.8925 -3.8847 -3.8847 -3.8781 -3.8781 -3.8719 -3.8719 -3.8707 -3.8707 -2.9806 -2.9806 -2.5022 -2.5022 -2.4533 -2.4533 -2.3994 -2.3994 -1.7720 -1.7720 -1.7584 -1.7584 -1.7508 -1.7508 -1.7242 -1.7242 -1.7103 -1.7103 -1.6934 -1.6934 -1.6789 -1.6789 -1.6737 -1.6737 -1.6577 -1.6577 -1.6102 -1.6102 -1.5587 -1.5587 -1.5021 -1.5021 1.6783 1.6783 2.3500 2.3500 2.4398 2.4398 2.8756 2.8756 3.4544 3.4544 3.5171 3.5171 3.7141 3.7141 3.7446 3.7446 3.8112 3.8112 3.8664 3.8664 3.9390 3.9390 4.0098 4.0098 4.0731 4.0731 4.1060 4.1060 4.3051 4.3051 4.3501 4.3501 4.3884 4.3884 4.5177 4.5177 4.5629 4.5629 4.6418 4.6418 4.7234 4.7234 4.7460 4.7460 4.8187 4.8187 5.0237 5.0237 5.1412 5.1412 5.2480 5.2480 5.9686 5.9686 6.0238 6.0238 6.2782 6.2782 6.9344 6.9344 7.3636 7.3636 7.4506 7.4506 7.6444 7.6444 7.6697 7.6697 8.0100 8.0100 8.2521 8.2521 9.6266 9.6266 10.0516 10.0516 10.2643 10.2643 10.6408 10.6408 10.7027 10.7027 10.9485 10.9485 11.4047 11.4047 11.6231 11.6231 11.9045 11.9045 12.3429 12.3429 12.4727 12.4728 12.6618 12.6641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1848 ( 11699 PWs) bands (ev): -3.9147 -3.9147 -3.9099 -3.9099 -3.8986 -3.8986 -3.8947 -3.8947 -3.8835 -3.8835 -3.8782 -3.8782 -3.8729 -3.8729 -3.8714 -3.8714 -2.8825 -2.8825 -2.6613 -2.6613 -2.4167 -2.4167 -2.3863 -2.3863 -1.7710 -1.7710 -1.7618 -1.7618 -1.7513 -1.7513 -1.7189 -1.7189 -1.7074 -1.7074 -1.6979 -1.6979 -1.6780 -1.6780 -1.6739 -1.6739 -1.6538 -1.6538 -1.6344 -1.6344 -1.5388 -1.5388 -1.5097 -1.5097 1.8511 1.8511 2.1915 2.1915 2.4945 2.4945 2.7137 2.7137 3.4877 3.4877 3.5553 3.5553 3.6386 3.6386 3.6991 3.6991 3.8305 3.8305 3.8939 3.8939 3.9228 3.9228 4.0089 4.0089 4.0704 4.0704 4.1731 4.1731 4.2392 4.2392 4.3398 4.3398 4.4527 4.4527 4.4961 4.4961 4.5846 4.5846 4.6576 4.6576 4.7504 4.7504 4.8266 4.8266 4.8638 4.8638 4.9210 4.9210 5.1421 5.1421 5.2456 5.2456 6.1406 6.1406 6.2859 6.2859 6.7397 6.7397 6.9278 6.9278 7.0991 7.0991 7.2166 7.2166 7.4337 7.4337 7.5358 7.5358 7.8442 7.8442 8.1990 8.1990 9.4706 9.4706 9.8342 9.8342 10.1739 10.1739 10.4782 10.4782 10.6957 10.6957 11.1224 11.1224 11.3445 11.3445 11.5099 11.5099 12.1290 12.1290 12.3414 12.3414 12.4891 12.4891 12.7649 12.7649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.0000 ( 11699 PWs) bands (ev): -3.9168 -3.9168 -3.9134 -3.9134 -3.9020 -3.9020 -3.8861 -3.8861 -3.8839 -3.8839 -3.8780 -3.8780 -3.8730 -3.8730 -3.8707 -3.8707 -2.8589 -2.8589 -2.6067 -2.6067 -2.4587 -2.4587 -2.4052 -2.4052 -1.7646 -1.7646 -1.7546 -1.7546 -1.7383 -1.7383 -1.7230 -1.7230 -1.7105 -1.7105 -1.6997 -1.6997 -1.6768 -1.6768 -1.6673 -1.6673 -1.6654 -1.6654 -1.6346 -1.6346 -1.5811 -1.5811 -1.4991 -1.4991 1.7215 1.7215 2.0274 2.0274 2.4436 2.4436 2.8423 2.8423 3.5303 3.5303 3.6044 3.6044 3.6469 3.6469 3.7402 3.7402 3.8070 3.8070 3.8954 3.8954 3.9601 3.9601 4.0242 4.0242 4.0861 4.0861 4.1840 4.1840 4.2945 4.2945 4.3778 4.3778 4.4672 4.4672 4.5236 4.5236 4.6305 4.6305 4.6632 4.6632 4.7380 4.7380 4.8037 4.8037 4.8799 4.8799 4.9427 4.9427 5.0858 5.0858 5.6908 5.6908 5.7923 5.7923 6.5115 6.5115 6.6403 6.6403 6.8920 6.8920 6.9578 6.9578 7.1469 7.1469 7.3789 7.3789 7.6043 7.6043 7.8241 7.8241 8.0701 8.0701 9.7812 9.7812 10.1386 10.1386 10.2795 10.2795 10.5915 10.5915 10.6939 10.6939 10.9972 10.9972 11.3238 11.3238 11.4589 11.4589 11.5673 11.5673 11.8712 11.8712 12.0788 12.0788 12.5211 12.5211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088 0.1848 ( 11714 PWs) bands (ev): -3.9160 -3.9160 -3.9141 -3.9141 -3.8988 -3.8988 -3.8899 -3.8899 -3.8836 -3.8836 -3.8772 -3.8772 -3.8740 -3.8740 -3.8721 -3.8721 -2.7832 -2.7832 -2.6436 -2.6436 -2.4713 -2.4713 -2.4280 -2.4280 -1.7659 -1.7659 -1.7524 -1.7524 -1.7366 -1.7366 -1.7208 -1.7208 -1.7090 -1.7090 -1.6996 -1.6996 -1.6752 -1.6752 -1.6712 -1.6712 -1.6581 -1.6581 -1.6368 -1.6368 -1.5807 -1.5807 -1.5323 -1.5323 1.7701 1.7701 1.9134 1.9134 2.5435 2.5435 2.7464 2.7464 3.5712 3.5712 3.6052 3.6052 3.6785 3.6785 3.7250 3.7250 3.7956 3.7956 3.8759 3.8759 3.9879 3.9879 4.0308 4.0308 4.1815 4.1815 4.2246 4.2246 4.3399 4.3399 4.4054 4.4054 4.4733 4.4733 4.5185 4.5185 4.5884 4.5884 4.6620 4.6620 4.7268 4.7268 4.7876 4.7876 4.9983 4.9983 5.0392 5.0392 5.2930 5.2930 5.5815 5.5815 5.7746 5.7746 6.1602 6.1602 6.4774 6.4774 6.5794 6.5794 6.9582 6.9582 7.2189 7.2189 7.5321 7.5321 7.6914 7.6914 7.8102 7.8102 8.2501 8.2501 9.3737 9.3737 9.6699 9.6699 10.3483 10.3483 10.6171 10.6171 10.8585 10.8585 11.0274 11.0274 11.3625 11.3625 11.6886 11.6886 11.7666 11.7666 12.0465 12.0465 12.2835 12.2835 12.7457 12.7457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11696 PWs) bands (ev): -3.9192 -3.9192 -3.9124 -3.9124 -3.9071 -3.9071 -3.8973 -3.8973 -3.8889 -3.8889 -3.8836 -3.8836 -3.8693 -3.8693 -3.8685 -3.8685 -2.6607 -2.6607 -2.4746 -2.4746 -2.4325 -2.4325 -2.3996 -2.3996 -1.7594 -1.7594 -1.7466 -1.7466 -1.7363 -1.7363 -1.7288 -1.7288 -1.7148 -1.7148 -1.7034 -1.7034 -1.6776 -1.6776 -1.6712 -1.6712 -1.6461 -1.6461 -1.5893 -1.5893 -1.4755 -1.4755 -1.4472 -1.4472 2.0411 2.0411 2.0944 2.0944 2.1783 2.1783 2.8210 2.8210 3.4399 3.4399 3.7162 3.7162 3.7240 3.7240 3.8228 3.8228 3.9037 3.9037 3.9548 3.9548 3.9821 3.9821 4.0033 4.0033 4.1023 4.1023 4.2008 4.2008 4.2349 4.2349 4.2957 4.2957 4.3969 4.3969 4.4651 4.4651 4.4841 4.4841 4.6373 4.6373 4.6686 4.6686 4.7893 4.7893 4.8982 4.8982 5.1280 5.1280 5.1823 5.1823 5.3198 5.3198 5.3416 5.3416 5.8187 5.8187 5.9205 5.9205 6.0606 6.0606 6.2636 6.2636 6.4896 6.4896 6.7880 6.7880 7.0060 7.0060 8.0640 8.0640 8.3936 8.3936 10.1080 10.1080 10.3207 10.3207 10.7108 10.7108 10.7961 10.7961 11.1077 11.1077 11.3299 11.3299 11.5929 11.5929 11.6918 11.6918 12.0272 12.0272 12.3038 12.3038 12.5466 12.5466 13.1621 13.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1848 ( 11717 PWs) bands (ev): -3.9157 -3.9157 -3.9106 -3.9106 -3.9084 -3.9084 -3.8986 -3.8986 -3.8871 -3.8871 -3.8813 -3.8813 -3.8751 -3.8751 -3.8722 -3.8722 -2.6085 -2.6085 -2.5121 -2.5121 -2.4330 -2.4330 -2.4073 -2.4073 -1.7545 -1.7545 -1.7442 -1.7442 -1.7391 -1.7391 -1.7270 -1.7270 -1.7138 -1.7138 -1.6943 -1.6943 -1.6818 -1.6818 -1.6655 -1.6655 -1.6213 -1.6213 -1.5549 -1.5549 -1.5318 -1.5318 -1.4769 -1.4769 2.0395 2.0395 2.0932 2.0932 2.2206 2.2206 2.5546 2.5546 3.5709 3.5709 3.6917 3.6917 3.7538 3.7538 3.8140 3.8140 3.8982 3.8982 3.9299 3.9299 3.9901 3.9901 4.0407 4.0407 4.0839 4.0839 4.1517 4.1517 4.2850 4.2850 4.3537 4.3537 4.4081 4.4081 4.4917 4.4917 4.5400 4.5400 4.6324 4.6324 4.7670 4.7670 4.8177 4.8177 4.9325 4.9325 4.9800 4.9800 5.0878 5.0878 5.1436 5.1436 5.4536 5.4536 5.7753 5.7753 6.0955 6.0955 6.2351 6.2351 6.6610 6.6610 6.8110 6.8110 6.9972 6.9972 7.1095 7.1095 7.3968 7.3968 7.6997 7.6997 9.6685 9.6685 9.8910 9.8910 10.2206 10.2206 10.4774 10.4774 11.3691 11.3691 11.6253 11.6253 11.9569 11.9569 12.1613 12.1613 12.2564 12.2564 12.5332 12.5332 12.7382 12.7382 13.0709 13.0709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.0000 ( 11723 PWs) bands (ev): -3.9216 -3.9216 -3.9179 -3.9179 -3.9054 -3.9054 -3.8981 -3.8981 -3.8876 -3.8876 -3.8815 -3.8815 -3.8692 -3.8692 -3.8684 -3.8684 -2.5952 -2.5952 -2.4839 -2.4839 -2.4480 -2.4480 -2.4138 -2.4138 -1.7558 -1.7558 -1.7438 -1.7438 -1.7349 -1.7349 -1.7216 -1.7216 -1.7139 -1.7139 -1.7015 -1.7015 -1.6789 -1.6789 -1.6589 -1.6589 -1.6570 -1.6570 -1.6380 -1.6380 -1.4661 -1.4661 -1.4324 -1.4324 1.9117 1.9117 1.9205 1.9205 2.3825 2.3825 2.7556 2.7556 3.4758 3.4758 3.6686 3.6686 3.7445 3.7445 3.7516 3.7516 3.8364 3.8364 3.9185 3.9185 3.9650 3.9650 4.0314 4.0314 4.1128 4.1128 4.1885 4.1885 4.2455 4.2455 4.3137 4.3137 4.3459 4.3459 4.4862 4.4862 4.5626 4.5626 4.6330 4.6330 4.7122 4.7122 4.7651 4.7651 4.8793 4.8793 4.9430 4.9430 5.2138 5.2138 5.2634 5.2634 5.3015 5.3015 5.4930 5.4930 5.9158 5.9158 6.3955 6.3955 6.9119 6.9119 7.0426 7.0426 7.4767 7.4767 7.5916 7.5916 7.9281 7.9281 8.1457 8.1457 9.0308 9.0308 9.5576 9.5576 10.1302 10.1302 10.4116 10.4116 10.8618 10.8618 11.0430 11.0430 11.6880 11.6880 12.0212 12.0212 12.1624 12.1624 12.4968 12.4968 12.8040 12.8040 12.9664 12.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088 0.1848 ( 11720 PWs) bands (ev): -3.9175 -3.9175 -3.9141 -3.9141 -3.9063 -3.9063 -3.9003 -3.9003 -3.8859 -3.8859 -3.8800 -3.8800 -3.8760 -3.8760 -3.8724 -3.8724 -2.5617 -2.5617 -2.5043 -2.5043 -2.4441 -2.4441 -2.4243 -2.4243 -1.7532 -1.7532 -1.7447 -1.7447 -1.7394 -1.7394 -1.7249 -1.7249 -1.7023 -1.7023 -1.6842 -1.6842 -1.6737 -1.6737 -1.6586 -1.6586 -1.6277 -1.6277 -1.5933 -1.5933 -1.5210 -1.5210 -1.4847 -1.4847 1.9470 1.9470 1.9929 1.9929 2.2297 2.2297 2.4311 2.4311 3.6277 3.6277 3.6946 3.6946 3.7499 3.7499 3.7795 3.7795 3.8588 3.8588 3.9056 3.9056 3.9874 3.9874 4.0044 4.0044 4.1395 4.1395 4.2285 4.2285 4.2805 4.2805 4.3405 4.3405 4.3802 4.3802 4.4953 4.4953 4.5616 4.5616 4.6160 4.6160 4.7136 4.7136 4.7802 4.7802 4.8496 4.8496 4.9551 4.9551 5.3514 5.3514 5.4708 5.4708 5.5474 5.5474 5.6360 5.6360 6.3497 6.3497 6.5017 6.5017 6.6562 6.6562 6.8276 6.8276 6.9972 6.9972 7.2748 7.2748 7.5222 7.5222 7.6707 7.6707 9.3199 9.3199 9.9729 9.9729 10.1168 10.1168 10.4474 10.4474 10.9437 10.9437 11.2533 11.2533 11.3422 11.3422 11.7268 11.7268 11.9929 11.9929 12.1823 12.1823 12.6012 12.6012 13.0385 13.0385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1848 ( 11699 PWs) bands (ev): -3.9147 -3.9147 -3.9099 -3.9099 -3.8986 -3.8986 -3.8947 -3.8947 -3.8835 -3.8835 -3.8782 -3.8782 -3.8729 -3.8729 -3.8714 -3.8714 -2.8825 -2.8825 -2.6613 -2.6613 -2.4167 -2.4167 -2.3863 -2.3863 -1.7710 -1.7710 -1.7618 -1.7618 -1.7513 -1.7513 -1.7189 -1.7189 -1.7074 -1.7074 -1.6979 -1.6979 -1.6780 -1.6780 -1.6739 -1.6739 -1.6538 -1.6538 -1.6344 -1.6344 -1.5388 -1.5388 -1.5097 -1.5097 1.8511 1.8511 2.1915 2.1915 2.4945 2.4945 2.7137 2.7137 3.4877 3.4877 3.5553 3.5553 3.6386 3.6386 3.6991 3.6991 3.8305 3.8305 3.8939 3.8939 3.9228 3.9228 4.0089 4.0089 4.0704 4.0704 4.1731 4.1731 4.2392 4.2392 4.3398 4.3398 4.4527 4.4527 4.4961 4.4961 4.5846 4.5846 4.6576 4.6576 4.7504 4.7504 4.8266 4.8266 4.8638 4.8638 4.9210 4.9210 5.1421 5.1421 5.2456 5.2456 6.1406 6.1406 6.2859 6.2859 6.7397 6.7397 6.9278 6.9278 7.0991 7.0991 7.2166 7.2166 7.4337 7.4337 7.5358 7.5358 7.8442 7.8442 8.1990 8.1990 9.4706 9.4706 9.8342 9.8342 10.1739 10.1739 10.4782 10.4782 10.6957 10.6957 11.1224 11.1224 11.3445 11.3445 11.5099 11.5099 12.1290 12.1290 12.3414 12.3414 12.4891 12.4891 12.7649 12.7649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.2088 0.1848 ( 11714 PWs) bands (ev): -3.9160 -3.9160 -3.9141 -3.9141 -3.8988 -3.8988 -3.8899 -3.8899 -3.8836 -3.8836 -3.8772 -3.8772 -3.8740 -3.8740 -3.8721 -3.8721 -2.7832 -2.7832 -2.6436 -2.6436 -2.4713 -2.4713 -2.4280 -2.4280 -1.7659 -1.7659 -1.7524 -1.7524 -1.7366 -1.7366 -1.7208 -1.7208 -1.7090 -1.7090 -1.6996 -1.6996 -1.6752 -1.6752 -1.6712 -1.6712 -1.6581 -1.6581 -1.6368 -1.6368 -1.5807 -1.5807 -1.5323 -1.5323 1.7701 1.7701 1.9134 1.9134 2.5435 2.5435 2.7464 2.7464 3.5712 3.5712 3.6052 3.6052 3.6785 3.6785 3.7250 3.7250 3.7956 3.7956 3.8759 3.8759 3.9879 3.9879 4.0308 4.0308 4.1815 4.1815 4.2246 4.2246 4.3399 4.3399 4.4054 4.4054 4.4733 4.4733 4.5185 4.5185 4.5884 4.5884 4.6620 4.6620 4.7268 4.7268 4.7876 4.7876 4.9983 4.9983 5.0392 5.0392 5.2930 5.2930 5.5815 5.5815 5.7746 5.7746 6.1602 6.1602 6.4774 6.4774 6.5794 6.5794 6.9582 6.9582 7.2189 7.2189 7.5321 7.5321 7.6914 7.6914 7.8102 7.8102 8.2501 8.2501 9.3737 9.3737 9.6699 9.6699 10.3483 10.3483 10.6171 10.6171 10.8585 10.8585 11.0274 11.0274 11.3625 11.3625 11.6886 11.6886 11.7666 11.7666 12.0465 12.0465 12.2835 12.2835 12.7457 12.7457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1848 ( 11717 PWs) bands (ev): -3.9157 -3.9157 -3.9106 -3.9106 -3.9084 -3.9084 -3.8986 -3.8986 -3.8871 -3.8871 -3.8813 -3.8813 -3.8751 -3.8751 -3.8722 -3.8722 -2.6085 -2.6085 -2.5121 -2.5121 -2.4330 -2.4330 -2.4073 -2.4073 -1.7545 -1.7545 -1.7442 -1.7442 -1.7391 -1.7391 -1.7270 -1.7270 -1.7138 -1.7138 -1.6943 -1.6943 -1.6818 -1.6818 -1.6655 -1.6655 -1.6213 -1.6213 -1.5549 -1.5549 -1.5318 -1.5318 -1.4769 -1.4769 2.0395 2.0395 2.0932 2.0932 2.2206 2.2206 2.5546 2.5546 3.5709 3.5709 3.6917 3.6917 3.7538 3.7538 3.8140 3.8140 3.8982 3.8982 3.9299 3.9299 3.9901 3.9901 4.0407 4.0407 4.0839 4.0839 4.1517 4.1517 4.2850 4.2850 4.3537 4.3537 4.4081 4.4081 4.4917 4.4917 4.5400 4.5400 4.6324 4.6324 4.7670 4.7670 4.8177 4.8177 4.9325 4.9325 4.9799 4.9799 5.0878 5.0878 5.1436 5.1436 5.4536 5.4536 5.7753 5.7753 6.0955 6.0955 6.2351 6.2351 6.6610 6.6610 6.8110 6.8110 6.9972 6.9972 7.1095 7.1095 7.3968 7.3968 7.6997 7.6997 9.6685 9.6685 9.8910 9.8910 10.2206 10.2206 10.4774 10.4774 11.3691 11.3691 11.6253 11.6253 11.9569 11.9569 12.1613 12.1613 12.2564 12.2564 12.5332 12.5332 12.7382 12.7382 13.0709 13.0709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000-0.2088 0.1848 ( 11720 PWs) bands (ev): -3.9175 -3.9175 -3.9141 -3.9141 -3.9063 -3.9063 -3.9003 -3.9003 -3.8859 -3.8859 -3.8800 -3.8800 -3.8760 -3.8760 -3.8724 -3.8724 -2.5617 -2.5617 -2.5043 -2.5043 -2.4441 -2.4441 -2.4243 -2.4243 -1.7532 -1.7532 -1.7447 -1.7447 -1.7394 -1.7394 -1.7249 -1.7249 -1.7023 -1.7023 -1.6842 -1.6842 -1.6737 -1.6737 -1.6586 -1.6586 -1.6277 -1.6277 -1.5933 -1.5933 -1.5210 -1.5210 -1.4847 -1.4847 1.9470 1.9470 1.9929 1.9929 2.2297 2.2297 2.4311 2.4311 3.6277 3.6277 3.6946 3.6946 3.7499 3.7499 3.7795 3.7795 3.8588 3.8588 3.9056 3.9056 3.9874 3.9874 4.0044 4.0044 4.1395 4.1395 4.2285 4.2285 4.2805 4.2805 4.3405 4.3405 4.3802 4.3802 4.4953 4.4953 4.5616 4.5616 4.6160 4.6160 4.7136 4.7136 4.7802 4.7802 4.8496 4.8496 4.9551 4.9551 5.3514 5.3514 5.4708 5.4708 5.5474 5.5474 5.6360 5.6360 6.3497 6.3497 6.5017 6.5017 6.6562 6.6562 6.8276 6.8276 6.9972 6.9972 7.2748 7.2748 7.5222 7.5222 7.6707 7.6707 9.3199 9.3199 9.9729 9.9729 10.1168 10.1168 10.4474 10.4474 10.9437 10.9437 11.2533 11.2533 11.3422 11.3422 11.7268 11.7268 11.9929 11.9929 12.1823 12.1823 12.6012 12.6012 13.0385 13.0385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.7842 ev ! total energy = -917.42280387 Ry Harris-Foulkes estimate = -917.42280388 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.92729364 Ry hartree contribution = 191.22469430 Ry xc contribution = -284.54136657 Ry ewald contribution = -633.17883796 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file TlAgTe.save init_run : 4.24s CPU 4.34s WALL ( 1 calls) electrons : 229.24s CPU 231.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 3.60s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 195.41s CPU 197.05s WALL ( 21 calls) sum_band : 29.27s CPU 29.50s WALL ( 21 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.10s CPU 0.12s WALL ( 21 calls) newd : 4.41s CPU 4.43s WALL ( 21 calls) mix_rho : 0.16s CPU 0.16s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.85s WALL ( 688 calls) cegterg : 181.63s CPU 183.08s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.95s CPU 4.96s WALL ( 336 calls) addusdens : 2.83s CPU 2.84s WALL ( 21 calls) Called by *egterg: h_psi : 99.64s CPU 100.69s WALL ( 1156 calls) s_psi : 20.86s CPU 20.92s WALL ( 1156 calls) g_psi : 0.26s CPU 0.29s WALL ( 804 calls) cdiaghg : 34.58s CPU 34.98s WALL ( 1124 calls) cegterg:over : 9.42s CPU 9.40s WALL ( 804 calls) cegterg:upda : 7.50s CPU 7.48s WALL ( 804 calls) cegterg:last : 4.02s CPU 4.03s WALL ( 352 calls) cdiaghg:chol : 2.10s CPU 2.22s WALL ( 1124 calls) cdiaghg:inve : 1.72s CPU 1.72s WALL ( 1124 calls) cdiaghg:para : 3.06s CPU 3.07s WALL ( 2248 calls) Called by h_psi: h_psi:vloc : 66.90s CPU 67.91s WALL ( 1156 calls) h_psi:vnl : 32.16s CPU 32.18s WALL ( 1156 calls) add_vuspsi : 17.92s CPU 17.85s WALL ( 1156 calls) General routines calbec : 19.93s CPU 20.10s WALL ( 1492 calls) fft : 0.26s CPU 0.29s WALL ( 645 calls) ffts : 0.03s CPU 0.04s WALL ( 168 calls) fftw : 75.34s CPU 76.41s WALL ( 567312 calls) interpolate : 0.10s CPU 0.12s WALL ( 168 calls) Parallel routines fft_scatter : 29.47s CPU 29.91s WALL ( 568125 calls) PWSCF : 4m 0.25s CPU 4m 4.60s WALL This run was terminated on: 19:17:55 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=